Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-107607.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= 107609. 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. 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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 21-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=tetrahydrofuran) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=20,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=20,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99806 7.95987 6.67955 F -2.06487 10.77546 2.82305 F 2.41995 9.55492 0.01826 O 1.04485 8.4003 4.45424 N 1.09256 11.11511 5.12331 N 2.05646 10.80895 6.01557 N 2.8004 12.35383 4.53535 N -0.52265 7.36412 6.46737 N 3.8195 4.31703 11.93881 C 3.05424 11.58002 5.62192 C 1.5573 12.0265 4.24536 C -0.15385 10.39763 5.12503 C -0.0953 9.16569 4.17813 C -1.38881 8.30464 4.35236 C -1.36095 7.08132 3.42914 C -1.51252 7.85944 5.78098 C -2.20151 7.28906 8.04414 C -0.88391 7.04202 7.75505 C 3.02489 4.78467 11.23061 C 0.11851 6.47269 8.66216 C -0.08309 6.45025 10.0494 C 0.86472 5.89577 10.89466 C 2.04432 5.35727 10.36128 C 2.26104 5.38546 8.97721 C 1.30464 5.93897 8.13959 C 0.03241 9.65512 2.74464 C 1.17528 9.36038 2.00206 C 1.31089 9.85273 0.71146 C 0.33801 10.64486 0.11671 C -0.8073 10.9466 0.84759 C -0.9397 10.4511 2.13543 H 4.0006 11.58878 6.14456 H 0.96061 12.41302 3.43109 H 0.90968 8.00757 5.3362 H -2.25272 8.92888 4.10626 H -2.73889 7.09052 8.96061 H -0.97978 6.89025 10.47556 H 0.70754 5.88343 11.96845 H 3.17744 4.97102 8.5693 H 1.46446 5.95828 7.06682 H 1.95782 8.75777 2.44633 H 0.48126 11.01423 -0.89302 H -1.60014 11.56098 0.43374 H -0.9631 11.06906 4.83244 H -0.32122 10.07022 6.1529 H -0.46833 6.48559 3.63127 H -2.24512 6.45731 3.58503 H -1.33691 7.39433 2.38203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7391 estimate D2E/DX2 ! ! R2 R(1,17) 1.7166 estimate D2E/DX2 ! ! R3 R(2,31) 1.358 estimate D2E/DX2 ! ! R4 R(3,28) 1.3414 estimate D2E/DX2 ! ! R5 R(4,13) 1.4007 estimate D2E/DX2 ! ! R6 R(4,34) 0.9749 estimate D2E/DX2 ! ! R7 R(5,6) 1.3487 estimate D2E/DX2 ! ! R8 R(5,11) 1.3481 estimate D2E/DX2 ! ! R9 R(5,12) 1.4382 estimate D2E/DX2 ! ! R10 R(6,10) 1.321 estimate D2E/DX2 ! ! R11 R(7,10) 1.3579 estimate D2E/DX2 ! ! R12 R(7,11) 1.3178 estimate D2E/DX2 ! ! R13 R(8,16) 1.3024 estimate D2E/DX2 ! ! R14 R(8,18) 1.3756 estimate D2E/DX2 ! ! R15 R(9,19) 1.1626 estimate D2E/DX2 ! ! R16 R(10,32) 1.0811 estimate D2E/DX2 ! ! R17 R(11,33) 1.081 estimate D2E/DX2 ! ! R18 R(12,13) 1.5549 estimate D2E/DX2 ! ! R19 R(12,44) 1.0915 estimate D2E/DX2 ! ! R20 R(12,45) 1.0917 estimate D2E/DX2 ! ! R21 R(13,14) 1.5636 estimate D2E/DX2 ! ! R22 R(13,26) 1.5201 estimate D2E/DX2 ! ! R23 R(14,15) 1.5328 estimate D2E/DX2 ! ! R24 R(14,16) 1.5015 estimate D2E/DX2 ! ! R25 R(14,35) 1.0939 estimate D2E/DX2 ! ! R26 R(15,46) 1.092 estimate D2E/DX2 ! ! R27 R(15,47) 1.0934 estimate D2E/DX2 ! ! R28 R(15,48) 1.0932 estimate D2E/DX2 ! ! R29 R(17,18) 1.3714 estimate D2E/DX2 ! ! R30 R(17,36) 1.0808 estimate D2E/DX2 ! ! R31 R(18,20) 1.4669 estimate D2E/DX2 ! ! R32 R(19,23) 1.4301 estimate D2E/DX2 ! ! R33 R(20,21) 1.402 estimate D2E/DX2 ! ! R34 R(20,25) 1.4017 estimate D2E/DX2 ! ! R35 R(21,22) 1.3857 estimate D2E/DX2 ! ! R36 R(21,37) 1.0859 estimate D2E/DX2 ! ! R37 R(22,23) 1.4021 estimate D2E/DX2 ! ! R38 R(22,38) 1.0853 estimate D2E/DX2 ! ! R39 R(23,24) 1.4012 estimate D2E/DX2 ! ! R40 R(24,25) 1.3866 estimate D2E/DX2 ! ! R41 R(24,39) 1.0853 estimate D2E/DX2 ! ! R42 R(25,40) 1.0848 estimate D2E/DX2 ! ! R43 R(26,27) 1.3944 estimate D2E/DX2 ! ! R44 R(26,31) 1.3963 estimate D2E/DX2 ! ! R45 R(27,28) 1.388 estimate D2E/DX2 ! ! R46 R(27,41) 1.083 estimate D2E/DX2 ! ! R47 R(28,29) 1.3884 estimate D2E/DX2 ! ! R48 R(29,30) 1.3918 estimate D2E/DX2 ! ! R49 R(29,42) 1.0847 estimate D2E/DX2 ! ! R50 R(30,31) 1.3862 estimate D2E/DX2 ! ! R51 R(30,43) 1.085 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5301 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.5943 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.7513 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3546 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.5554 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.1324 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1741 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.5052 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4597 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4561 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0826 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.476 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.8208 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.703 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.217 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.5942 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.4772 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.6126 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.9706 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.8586 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0925 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.5178 estimate D2E/DX2 ! ! A23 A(4,13,26) 107.0635 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.712 estimate D2E/DX2 ! ! A25 A(12,13,26) 108.8045 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.6024 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.9364 estimate D2E/DX2 ! ! A28 A(13,14,16) 109.722 estimate D2E/DX2 ! ! A29 A(13,14,35) 108.3012 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.7504 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.5291 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.5537 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.8006 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.7876 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4137 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.8614 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.3931 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.5276 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.508 estimate D2E/DX2 ! ! A40 A(1,16,14) 123.0168 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.4751 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4056 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.0082 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5622 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0452 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.3576 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.5925 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3203 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.702 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.9777 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.7706 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0368 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1786 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8062 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.5965 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.5941 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.9594 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.1626 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.8777 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.8703 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6133 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.5162 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.6929 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1157 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1903 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1978 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4447 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.3062 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0179 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.4309 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5457 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.8527 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9903 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.1569 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3834 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0344 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5821 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2742 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5854 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1404 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4776 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.658 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.8612 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8933 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1792 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.045 estimate D2E/DX2 ! ! D2 D(17,1,16,14) -179.9495 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4811 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -177.8823 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 68.1413 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.2161 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.7391 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.7066 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 174.6412 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.8686 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.301 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -174.077 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 6.0926 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -90.9422 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.4385 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.8522 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 81.647 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.9722 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -158.5586 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.3471 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.2085 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1487 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6963 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.5998 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.578 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.4093 estimate D2E/DX2 ! ! D27 D(18,8,16,14) 179.4947 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.8023 estimate D2E/DX2 ! ! D29 D(16,8,18,20) -179.9352 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 50.4949 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 172.332 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -66.5459 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.525 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -65.6379 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 55.4842 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.2022 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 54.6349 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 175.7569 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -58.4723 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.9613 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.7057 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.9453 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.6211 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.7119 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 59.913 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -178.6534 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.3204 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.8127 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.8638 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.1433 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.1803 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -123.2819 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.3946 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.1864 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.4643 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.2744 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -64.2305 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 56.0474 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 176.3087 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.6871 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.035 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2263 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 134.024 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.8711 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -103.8329 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.2721 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.8475 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.0475 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.8184 estimate D2E/DX2 ! ! D70 D(1,17,18,20) 179.9822 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.3876 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.8118 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.223 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.7459 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.6158 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.4152 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.2569 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.112 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7739 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.8572 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.4508 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.1791 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5796 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7905 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4005 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7571 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.2422 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.1144 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9771 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1749 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.614 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.1882 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8319 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0477 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3663 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7541 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0156 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6415 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.863 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.237 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.5008 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.652 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0427 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1101 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -2.0041 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.3353 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.4008 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0614 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9903 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1281 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8471 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0151 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9682 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0848 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1062 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7773 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0017 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.997 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8799 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1154 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.4333 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0826 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.5621 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.9129 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959866 6.679551 2 9 0 -2.064869 10.775463 2.823051 3 9 0 2.419952 9.554919 0.018262 4 8 0 1.044854 8.400302 4.454236 5 7 0 1.092561 11.115114 5.123305 6 7 0 2.056458 10.808947 6.015566 7 7 0 2.800396 12.353830 4.535350 8 7 0 -0.522652 7.364124 6.467371 9 7 0 3.819498 4.317034 11.938809 10 6 0 3.054239 11.580016 5.621922 11 6 0 1.557302 12.026497 4.245358 12 6 0 -0.153847 10.397631 5.125033 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304639 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289062 8.044137 18 6 0 -0.883914 7.042022 7.755054 19 6 0 3.024892 4.784672 11.230610 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083094 6.450248 10.049401 22 6 0 0.864721 5.895769 10.894656 23 6 0 2.044317 5.357270 10.361275 24 6 0 2.261037 5.385458 8.977206 25 6 0 1.304643 5.938972 8.139586 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175279 9.360378 2.002063 28 6 0 1.310887 9.852731 0.711457 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807302 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000602 11.588780 6.144559 33 1 0 0.960607 12.413024 3.431088 34 1 0 0.909677 8.007573 5.336198 35 1 0 -2.252717 8.928879 4.106257 36 1 0 -2.738885 7.090518 8.960614 37 1 0 -0.979775 6.890245 10.475558 38 1 0 0.707537 5.883425 11.968450 39 1 0 3.177440 4.971018 8.569304 40 1 0 1.464464 5.958275 7.066825 41 1 0 1.957818 8.757774 2.446327 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600144 11.560976 0.433739 44 1 0 -0.963098 11.069057 4.832435 45 1 0 -0.321219 10.070219 6.152901 46 1 0 -0.468328 6.485589 3.631272 47 1 0 -2.245123 6.457314 3.585026 48 1 0 -1.336913 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428645 0.000000 4 O 4.635853 4.239402 4.785593 0.000000 5 N 5.395428 3.921211 5.500694 2.796450 0.000000 6 N 5.840056 5.213311 6.137782 3.043463 1.348690 7 N 7.584627 5.393887 5.327544 4.326533 2.190162 8 N 2.554908 5.224628 7.419536 2.753807 4.299460 9 N 9.349281 12.626723 13.095557 8.966078 10.005057 10 C 7.131223 5.889503 5.992023 3.938490 2.076760 11 C 6.573741 4.087562 4.972042 3.668177 1.348108 12 C 4.055706 3.015607 5.780460 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850330 2.983422 5.903747 2.437671 3.827574 15 C 3.743946 3.809144 5.661096 2.928892 5.016114 16 C 1.739059 4.190181 7.179688 2.931374 4.221186 17 C 1.716555 6.279602 9.534499 4.965996 5.832738 18 C 2.543372 6.297451 8.779985 4.057150 5.236663 19 C 8.189621 11.510095 12.199916 7.931745 9.005974 20 C 3.981885 7.574711 9.461176 4.720220 5.918145 21 C 4.704449 8.651881 10.794812 6.031654 6.885460 22 C 6.078540 9.876473 11.580331 6.912608 7.784726 23 C 6.764179 10.152194 11.168674 6.719530 7.841871 24 C 6.290060 9.254147 9.882932 5.570067 7.003345 25 C 4.972819 7.937934 8.959626 4.439306 5.994612 26 C 5.247967 2.379054 3.625400 2.349964 2.985553 27 C 6.423165 3.629745 2.350005 2.636647 3.581633 28 C 7.600531 4.087296 1.341356 4.023521 4.594092 29 C 7.836419 3.621490 2.352052 4.934758 5.084931 30 C 6.908816 2.348021 3.611056 4.787692 4.681838 31 C 5.576035 1.357955 4.070969 3.677108 3.674019 32 H 7.901674 6.963034 6.645793 4.664765 3.118336 33 H 6.786320 3.493540 4.684638 4.141964 2.136722 34 H 4.132463 4.777557 5.740701 0.974867 3.120189 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454829 7.190466 10.613790 6.028238 6.752947 37 H 4.430261 8.650619 11.314313 6.529603 7.126760 38 H 6.783471 10.735762 12.618210 7.931700 8.624084 39 H 7.116258 9.705298 9.731714 5.765561 7.346533 40 H 4.906163 7.326057 7.970636 3.600721 5.523456 41 H 6.566394 4.516082 2.597019 2.234500 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048143 43 H 7.343863 2.557697 4.511990 5.757627 5.426001 44 H 4.149694 2.310351 6.075681 3.361125 2.076646 45 H 3.449117 3.824341 6.738943 2.745950 2.037314 46 H 4.226703 4.648138 5.551287 2.575484 5.108330 47 H 3.521456 4.388566 6.639269 3.918504 5.933088 48 H 4.641974 3.486613 4.936554 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298612 0.000000 9 N 8.963150 10.974510 7.620739 0.000000 10 C 1.321011 1.357889 5.593092 9.656065 0.000000 11 C 2.205725 1.317773 5.567879 11.123962 2.082089 12 C 2.418197 3.591934 3.337672 9.959351 3.454960 13 C 3.272085 4.321680 2.944297 9.953052 4.222928 14 C 4.572492 5.829139 2.471453 10.029043 5.663970 15 C 5.680093 6.807338 3.164418 10.338890 6.673861 16 C 4.635973 6.352354 1.302427 8.882452 5.892648 17 C 5.885149 7.936152 2.304428 7.762342 7.204325 18 C 5.085404 7.221907 1.375641 6.859406 6.375946 19 C 8.026608 10.107871 6.475113 1.162596 8.811069 20 C 5.437214 7.668832 2.454151 5.392643 6.629210 21 C 6.312509 8.577386 3.722811 4.832255 7.467258 22 C 7.026028 9.267910 4.866387 3.509041 8.056449 23 C 6.971809 9.135913 5.077330 2.592677 7.886950 24 C 6.182831 8.281256 4.238315 3.513036 7.089404 25 C 5.365943 7.508542 2.857686 4.836246 6.420366 26 C 4.015846 4.260444 4.406302 11.285829 4.595148 27 C 4.356952 4.244915 5.177545 11.452778 4.643346 28 C 5.440937 4.805860 6.533420 12.766773 5.489577 29 C 6.146262 5.339320 7.199647 13.853674 6.209655 30 C 5.909995 5.347462 6.670613 13.724924 6.173083 31 C 4.915333 4.834079 5.335646 12.505323 5.420484 32 H 2.098684 2.148336 6.197722 9.299700 1.081124 33 H 3.233184 2.146561 6.075398 12.087168 3.142762 34 H 3.102313 4.806883 1.935238 8.104419 4.176498 35 H 5.074358 6.119507 3.319103 10.931138 6.122871 36 H 6.745023 8.830008 3.347060 7.718435 8.053741 37 H 6.668318 8.912156 4.061907 5.638753 7.862888 38 H 7.843289 10.074581 5.828182 3.484072 8.845144 39 H 6.469899 8.421452 4.882188 3.491919 7.237478 40 H 4.998462 7.006868 2.506868 5.654740 6.018231 41 H 4.117828 4.243297 4.925829 10.643930 4.387664 42 H 7.088862 6.053108 8.276865 14.854366 7.027433 43 H 6.715138 6.067667 7.428275 14.636046 6.969999 44 H 3.253487 3.987830 4.073517 10.907043 4.125938 45 H 2.493577 4.192354 2.731742 9.149940 3.735658 46 H 5.545343 6.777770 2.969551 9.597044 6.505717 47 H 6.583907 7.818522 3.478092 10.542586 7.646846 48 H 6.031348 6.808138 4.165808 11.286735 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550969 1.532846 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481850 17 C 7.141616 4.730464 4.785796 3.914220 4.695516 18 C 6.566772 4.325520 4.233941 3.664351 4.352310 19 C 10.168166 8.881878 8.869407 8.898386 9.239752 20 C 7.240381 5.290620 5.234933 4.919601 5.472083 21 C 8.214157 6.311596 6.468816 6.131881 6.771924 22 C 9.070758 7.388694 7.531649 7.326850 7.879910 23 C 9.062020 7.593115 7.570554 7.521996 7.913443 24 C 8.184682 6.767036 6.547793 6.575121 6.839275 25 C 7.230962 5.576232 5.297610 5.214802 5.531598 26 C 3.193877 2.500455 1.520115 2.535435 3.005741 27 C 3.505211 3.549001 2.527359 3.634970 3.696365 28 C 4.156253 4.682095 3.803579 4.789686 4.712245 29 C 4.521212 5.038490 4.344062 5.138023 5.153401 30 C 4.278125 4.361752 3.843316 4.427357 4.680956 31 C 3.628870 3.091630 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149237 6.560740 7.512449 33 H 1.080964 2.858892 3.495455 4.821547 5.815214 34 H 4.214392 2.624510 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171563 1.093883 2.160377 36 H 8.065653 5.686044 5.845256 4.953063 5.700523 37 H 8.463642 6.450739 6.754075 6.297730 7.059302 38 H 9.904826 8.243324 8.491577 8.262071 8.867542 39 H 8.432149 7.239379 6.898442 7.053105 7.174367 40 H 6.692728 5.108558 4.589654 4.584203 4.740979 41 H 3.752529 3.784670 2.716769 3.877910 3.845859 42 H 5.346539 6.082805 5.428269 6.192983 6.127207 43 H 4.971380 5.045135 4.692805 5.099408 5.394165 44 H 2.759306 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091661 2.183789 2.738426 4.175335 46 H 5.931437 4.199321 2.760640 2.162450 1.092022 47 H 6.775712 4.719232 3.508389 2.175932 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466913 4.230059 0.000000 21 C 4.716833 3.035189 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772098 2.452293 2.423571 23 C 6.315938 5.208453 4.266769 1.430084 2.799980 24 C 5.529576 4.940510 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721034 1.401735 26 C 3.851059 6.218787 5.724700 10.231711 6.719553 27 C 4.874146 7.224936 6.535438 10.465383 7.335698 28 C 6.135545 8.525111 7.894903 11.801509 8.721250 29 C 6.577768 8.975227 8.533341 12.848347 9.512101 30 C 5.862270 8.192171 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573064 11.425796 7.716599 32 H 6.665937 7.782169 6.864780 8.550778 6.898074 33 H 5.689770 7.585129 7.137689 11.103404 7.959956 34 H 2.467149 4.186725 3.162297 7.043104 3.747516 35 H 2.120444 4.265972 4.329846 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823094 2.750181 2.726420 4.587036 2.160781 38 H 6.864262 5.083168 4.650567 2.668670 3.409651 39 H 6.173612 5.880665 4.631054 2.672180 3.408917 40 H 3.759026 4.020633 2.676387 4.598846 2.149727 41 H 4.895934 7.126892 6.261136 9.699887 6.873232 42 H 7.646578 10.047235 9.614123 13.865783 10.585782 43 H 6.504000 8.748088 8.633399 13.560298 9.826058 44 H 3.391643 5.112441 4.976443 9.814999 6.079746 45 H 2.538715 3.853193 3.471815 8.057084 4.408174 46 H 2.756637 4.808624 4.181855 8.534966 5.065018 47 H 2.706450 4.536229 4.425371 9.435345 5.600383 48 H 3.435117 5.728706 5.403585 10.204560 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412757 1.386605 0.000000 26 C 7.977725 9.013780 8.973986 7.876654 6.673364 27 C 8.649394 9.548726 9.308949 8.101326 7.027940 28 C 10.035800 10.934082 10.670805 9.443618 8.396109 29 C 10.790298 11.789636 11.654239 10.481785 9.351277 30 C 10.267179 11.368820 11.396601 10.316571 9.094495 31 C 8.909075 10.036490 10.125023 9.094803 7.838772 32 H 7.637334 8.050313 7.774282 7.037839 6.570286 33 H 8.969174 9.909019 9.949150 9.046393 8.012594 34 H 5.062128 5.946276 5.793351 4.686000 3.506293 35 H 6.794986 8.062291 8.387261 7.527015 6.153218 36 H 2.940855 4.260742 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392375 3.874572 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875541 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395988 3.875034 3.398652 2.147604 1.084773 41 H 8.203459 8.986668 8.614947 7.356415 6.386351 42 H 11.869501 12.856712 12.692658 11.500961 10.393471 43 H 10.994632 12.149112 12.260670 11.226601 9.971198 44 H 7.023143 8.176451 8.499243 7.738053 6.511349 45 H 5.323871 6.427809 6.746707 6.049110 4.863902 46 H 6.429777 7.408215 7.271824 6.102355 4.875152 47 H 6.816345 7.963489 8.094871 7.108443 5.797718 48 H 7.826363 8.919512 8.902286 7.776707 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396328 2.383402 2.729630 2.396939 1.386205 32 H 5.571803 5.487121 6.306111 7.116219 7.182354 33 H 2.989777 3.377402 3.751558 3.807776 3.456929 34 H 3.193773 3.607919 4.995379 5.875814 5.633248 35 H 2.757399 4.045365 5.007738 5.056973 4.096257 36 H 7.272937 8.300264 9.595784 10.015755 9.188118 37 H 8.272615 9.085479 10.457587 11.096824 10.448995 38 H 9.988001 10.565834 11.951540 12.777780 12.312757 39 H 8.109176 8.148852 9.437208 10.568882 10.545643 40 H 5.865044 6.108171 7.455272 8.457963 8.289944 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909120 3.405645 2.147492 1.084667 2.166722 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710928 3.937416 4.861370 4.910288 3.989768 45 H 3.451608 4.469098 5.685102 6.099217 5.399133 46 H 3.329085 3.690552 4.798809 5.504716 5.269193 47 H 4.014898 4.757384 5.694863 6.019748 5.451106 48 H 2.667906 3.212603 3.980626 4.301511 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463284 0.000000 33 H 3.023084 4.157388 0.000000 34 H 4.431250 4.799199 4.800004 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817531 8.578182 8.520033 5.223924 5.213512 37 H 9.068579 8.101724 9.159188 5.588512 6.807673 38 H 10.966560 8.792784 10.751105 6.967039 8.935993 39 H 9.400903 7.095897 9.311233 4.981605 8.066601 40 H 7.091136 6.243810 7.425378 2.739066 5.604185 41 H 3.370406 5.085713 3.914720 3.164294 4.529155 42 H 3.392303 7.889449 4.569934 6.930131 6.067627 43 H 2.136291 7.998912 4.033303 6.554386 4.565214 44 H 2.766997 5.160436 2.733251 3.624051 2.602079 45 H 4.082609 4.580855 3.813146 2.537049 3.036790 46 H 4.264394 7.233983 6.100526 2.668727 3.062568 47 H 4.444753 8.478929 6.765418 3.927171 2.525940 48 H 3.092321 7.761385 5.618398 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330157 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296690 4.959806 4.299663 0.000000 40 H 4.747268 4.296782 4.960289 2.483225 0.000000 41 H 8.202115 8.751324 10.024765 7.301907 5.424905 42 H 11.084177 12.181399 13.848965 11.546664 9.480958 43 H 9.694809 11.092282 13.061758 11.508270 9.207601 44 H 6.002004 7.021936 8.978001 8.264038 6.083227 45 H 4.754680 5.406597 7.239350 6.639388 4.575151 46 H 5.824367 6.875287 8.441196 6.322160 3.977030 47 H 5.435227 7.019114 8.906702 7.513740 5.112045 48 H 6.733172 8.117072 9.917766 8.033318 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423493 5.905083 4.471727 0.000000 45 H 4.544801 7.154029 6.047050 1.775758 0.000000 46 H 3.528896 6.471442 6.104488 4.764008 4.385183 47 H 4.924781 6.946335 6.032742 4.946493 4.832026 48 H 3.566281 5.209164 4.607173 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705094718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161477618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1281 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2639 128. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26057364 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01940 -24.77362 -24.76146 -19.19514 -14.46275 Alpha occ. eigenvalues -- -14.39599 -14.39501 -14.37878 -14.36383 -10.30972 Alpha occ. eigenvalues -- -10.30546 -10.30121 -10.30044 -10.27680 -10.27198 Alpha occ. eigenvalues -- -10.26660 -10.26412 -10.26234 -10.26166 -10.25577 Alpha occ. eigenvalues -- -10.25354 -10.24708 -10.24638 -10.24477 -10.24405 Alpha occ. eigenvalues -- -10.23802 -10.23741 -10.23503 -10.23480 -10.23072 Alpha occ. eigenvalues -- -10.20896 -8.03583 -5.98229 -5.97859 -5.97592 Alpha occ. eigenvalues -- -1.25702 -1.25022 -1.10778 -1.06311 -1.01096 Alpha occ. eigenvalues -- -0.93415 -0.92939 -0.90244 -0.90049 -0.86643 Alpha occ. eigenvalues -- -0.84823 -0.83669 -0.82164 -0.79780 -0.78703 Alpha occ. eigenvalues -- -0.77667 -0.75934 -0.75204 -0.69305 -0.67986 Alpha occ. eigenvalues -- -0.66404 -0.65067 -0.64576 -0.64191 -0.62239 Alpha occ. eigenvalues -- -0.61080 -0.60919 -0.57908 -0.57666 -0.55979 Alpha occ. eigenvalues -- -0.55315 -0.55153 -0.53839 -0.53036 -0.51643 Alpha occ. eigenvalues -- -0.50542 -0.49499 -0.49319 -0.48536 -0.47908 Alpha occ. eigenvalues -- -0.47580 -0.47342 -0.46220 -0.45720 -0.45488 Alpha occ. eigenvalues -- -0.44937 -0.44690 -0.44404 -0.43881 -0.43688 Alpha occ. eigenvalues -- -0.42775 -0.42136 -0.41718 -0.41111 -0.39652 Alpha occ. eigenvalues -- -0.39517 -0.39101 -0.38979 -0.38164 -0.37851 Alpha occ. eigenvalues -- -0.37413 -0.36998 -0.36573 -0.35764 -0.35330 Alpha occ. eigenvalues -- -0.34722 -0.34280 -0.31579 -0.31252 -0.30174 Alpha occ. eigenvalues -- -0.29825 -0.29653 -0.29181 -0.28418 -0.27714 Alpha occ. eigenvalues -- -0.26908 -0.25423 -0.24468 Alpha virt. eigenvalues -- -0.06864 -0.03787 -0.02439 -0.01928 -0.00526 Alpha virt. eigenvalues -- 0.00865 0.01089 0.03040 0.03140 0.05538 Alpha virt. eigenvalues -- 0.07955 0.08769 0.09966 0.10212 0.10810 Alpha virt. eigenvalues -- 0.11981 0.12647 0.13402 0.13708 0.14240 Alpha virt. eigenvalues -- 0.15080 0.15154 0.15581 0.16075 0.16918 Alpha virt. eigenvalues -- 0.17170 0.17235 0.17693 0.18106 0.18250 Alpha virt. eigenvalues -- 0.18589 0.19548 0.19858 0.20528 0.21337 Alpha virt. eigenvalues -- 0.22404 0.22694 0.23178 0.23666 0.24649 Alpha virt. eigenvalues -- 0.25054 0.25830 0.26551 0.26918 0.28161 Alpha virt. eigenvalues -- 0.28586 0.29943 0.30236 0.30918 0.31775 Alpha virt. eigenvalues -- 0.32617 0.33176 0.33944 0.34934 0.36443 Alpha virt. eigenvalues -- 0.37054 0.38662 0.39137 0.39850 0.40425 Alpha virt. eigenvalues -- 0.43427 0.43502 0.44516 0.46661 0.47801 Alpha virt. eigenvalues -- 0.48926 0.49497 0.50184 0.50649 0.51393 Alpha virt. eigenvalues -- 0.51907 0.52938 0.53287 0.53447 0.53991 Alpha virt. eigenvalues -- 0.54069 0.54865 0.55246 0.55799 0.56262 Alpha virt. eigenvalues -- 0.56702 0.57194 0.57644 0.58131 0.58399 Alpha virt. eigenvalues -- 0.58602 0.59011 0.59261 0.59952 0.60079 Alpha virt. eigenvalues -- 0.60117 0.60782 0.61383 0.62010 0.62442 Alpha virt. eigenvalues -- 0.63558 0.63844 0.65216 0.65437 0.65857 Alpha virt. eigenvalues -- 0.65958 0.66304 0.66987 0.67885 0.68767 Alpha virt. eigenvalues -- 0.70120 0.70529 0.70978 0.71965 0.72745 Alpha virt. eigenvalues -- 0.73316 0.73925 0.74470 0.75311 0.76889 Alpha virt. eigenvalues -- 0.76950 0.77755 0.78303 0.78527 0.79007 Alpha virt. eigenvalues -- 0.79493 0.79754 0.80173 0.80763 0.81664 Alpha virt. eigenvalues -- 0.82093 0.82344 0.82637 0.82917 0.83907 Alpha virt. eigenvalues -- 0.84206 0.84427 0.85041 0.85460 0.86265 Alpha virt. eigenvalues -- 0.86988 0.87305 0.88077 0.88459 0.88556 Alpha virt. eigenvalues -- 0.89230 0.89672 0.90268 0.91014 0.91942 Alpha virt. eigenvalues -- 0.92505 0.92716 0.93711 0.94291 0.94746 Alpha virt. eigenvalues -- 0.95926 0.96395 0.96624 0.98147 0.98999 Alpha virt. eigenvalues -- 1.00257 1.00859 1.01762 1.02087 1.02325 Alpha virt. eigenvalues -- 1.04349 1.05680 1.06987 1.08633 1.10200 Alpha virt. eigenvalues -- 1.10912 1.11042 1.11365 1.12122 1.13402 Alpha virt. eigenvalues -- 1.13810 1.15481 1.16398 1.17543 1.18031 Alpha virt. eigenvalues -- 1.18897 1.20053 1.20708 1.21052 1.22187 Alpha virt. eigenvalues -- 1.22742 1.23712 1.25002 1.26773 1.26919 Alpha virt. eigenvalues -- 1.28219 1.29279 1.29695 1.30748 1.30892 Alpha virt. eigenvalues -- 1.32781 1.33213 1.34606 1.35080 1.35934 Alpha virt. eigenvalues -- 1.36529 1.36735 1.37188 1.37628 1.37737 Alpha virt. eigenvalues -- 1.38333 1.39146 1.40526 1.41030 1.42496 Alpha virt. eigenvalues -- 1.43226 1.43456 1.44294 1.45884 1.47010 Alpha virt. eigenvalues -- 1.47229 1.48516 1.49601 1.50156 1.50649 Alpha virt. eigenvalues -- 1.51217 1.52015 1.52349 1.54012 1.54612 Alpha virt. eigenvalues -- 1.55984 1.56957 1.59841 1.60720 1.62793 Alpha virt. eigenvalues -- 1.63823 1.66306 1.67357 1.68191 1.69554 Alpha virt. eigenvalues -- 1.70123 1.73607 1.74937 1.75258 1.75905 Alpha virt. eigenvalues -- 1.76612 1.77175 1.78068 1.79047 1.79998 Alpha virt. eigenvalues -- 1.80071 1.80490 1.81707 1.82111 1.83142 Alpha virt. eigenvalues -- 1.83448 1.84469 1.85301 1.86105 1.86927 Alpha virt. eigenvalues -- 1.87368 1.88558 1.88817 1.89973 1.90852 Alpha virt. eigenvalues -- 1.91655 1.92101 1.92684 1.93311 1.93675 Alpha virt. eigenvalues -- 1.94253 1.94363 1.95120 1.95818 1.96304 Alpha virt. eigenvalues -- 1.96485 1.97039 1.97504 1.98363 1.98984 Alpha virt. eigenvalues -- 2.00586 2.00938 2.02352 2.03339 2.05024 Alpha virt. eigenvalues -- 2.05282 2.06309 2.06649 2.07485 2.07982 Alpha virt. eigenvalues -- 2.09500 2.10105 2.10215 2.11223 2.11484 Alpha virt. eigenvalues -- 2.11963 2.13504 2.14500 2.15563 2.16221 Alpha virt. eigenvalues -- 2.17012 2.18201 2.20999 2.22512 2.22711 Alpha virt. eigenvalues -- 2.23141 2.24253 2.25288 2.26589 2.26744 Alpha virt. eigenvalues -- 2.27626 2.28003 2.28844 2.29645 2.30456 Alpha virt. eigenvalues -- 2.30859 2.32275 2.32509 2.33156 2.33546 Alpha virt. eigenvalues -- 2.35298 2.35493 2.36298 2.36840 2.37346 Alpha virt. eigenvalues -- 2.39191 2.39563 2.40220 2.40946 2.41390 Alpha virt. eigenvalues -- 2.41501 2.43523 2.44611 2.45007 2.45686 Alpha virt. eigenvalues -- 2.47640 2.48736 2.49244 2.49953 2.50297 Alpha virt. eigenvalues -- 2.51011 2.51779 2.52332 2.53384 2.54149 Alpha virt. eigenvalues -- 2.56196 2.56878 2.57450 2.57778 2.58710 Alpha virt. eigenvalues -- 2.59082 2.59988 2.61767 2.62615 2.63272 Alpha virt. eigenvalues -- 2.63667 2.64479 2.65411 2.65829 2.65877 Alpha virt. eigenvalues -- 2.66686 2.68934 2.69348 2.70335 2.70926 Alpha virt. eigenvalues -- 2.72315 2.73473 2.75003 2.75664 2.75932 Alpha virt. eigenvalues -- 2.77938 2.78230 2.80164 2.81669 2.82442 Alpha virt. eigenvalues -- 2.83495 2.83586 2.85027 2.87032 2.88280 Alpha virt. eigenvalues -- 2.89941 2.91365 2.92008 2.93545 2.95076 Alpha virt. eigenvalues -- 2.96502 2.97339 3.02599 3.04413 3.05387 Alpha virt. eigenvalues -- 3.06169 3.07435 3.08682 3.09414 3.13527 Alpha virt. eigenvalues -- 3.14852 3.17896 3.18487 3.19657 3.21932 Alpha virt. eigenvalues -- 3.23735 3.25548 3.26847 3.29794 3.33836 Alpha virt. eigenvalues -- 3.36313 3.37019 3.38996 3.40174 3.46282 Alpha virt. eigenvalues -- 3.47676 3.48490 3.49164 3.50162 3.51990 Alpha virt. eigenvalues -- 3.53255 3.58030 3.59368 3.78522 3.79633 Alpha virt. eigenvalues -- 3.84153 3.96488 4.04409 4.06448 4.07523 Alpha virt. eigenvalues -- 4.10857 4.12196 4.13862 4.16110 4.16656 Alpha virt. eigenvalues -- 4.19232 4.23877 4.26819 4.28384 4.31697 Alpha virt. eigenvalues -- 4.34824 4.39344 4.41471 4.43237 4.44862 Alpha virt. eigenvalues -- 4.46818 4.48809 4.54403 4.64568 4.65651 Alpha virt. eigenvalues -- 4.69611 4.76348 4.88050 4.91628 5.32566 Alpha virt. eigenvalues -- 5.76307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.283472 -0.000067 0.000000 -0.000455 -0.000012 -0.000004 2 F -0.000067 9.100466 0.000000 0.000018 -0.000028 -0.000001 3 F 0.000000 0.000000 9.088822 0.000000 -0.000000 -0.000000 4 O -0.000455 0.000018 0.000000 8.237885 -0.003946 0.003008 5 N -0.000012 -0.000028 -0.000000 -0.003946 6.734631 0.288275 6 N -0.000004 -0.000001 -0.000000 0.003008 0.288275 6.794935 7 N -0.000000 -0.000000 0.000000 -0.000106 -0.076574 -0.067563 8 N -0.081590 -0.000000 0.000000 -0.018453 -0.000028 -0.000042 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000511 -0.118392 0.467391 11 C 0.000000 0.000030 -0.000002 0.001186 0.375844 -0.106676 12 C 0.001511 -0.006665 0.000000 -0.059550 0.243795 -0.055182 13 C 0.001217 0.001689 -0.000033 0.231611 -0.055367 -0.002828 14 C -0.057746 -0.007722 0.000000 -0.047330 0.004185 -0.000012 15 C 0.001030 -0.000110 -0.000000 -0.006436 -0.000103 0.000000 16 C 0.310763 0.000278 -0.000000 -0.010788 0.000049 -0.000049 17 C 0.312961 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084078 0.000000 0.000000 0.000538 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003299 -0.000000 -0.000000 0.000106 0.000000 -0.000006 21 C 0.000244 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000235 -0.060699 0.003591 -0.051093 -0.004915 0.000073 27 C 0.000004 0.002901 -0.038082 -0.008970 0.000701 0.000044 28 C 0.000000 -0.000062 0.286853 0.000757 -0.000013 0.000002 29 C 0.000000 0.002932 -0.043153 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042549 0.003325 -0.000063 -0.000000 0.000001 31 C -0.000026 0.279281 0.000110 0.003085 -0.001193 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005469 -0.048382 33 H -0.000000 -0.000141 -0.000001 0.000042 -0.042937 0.003114 34 H 0.001014 0.000002 0.000000 0.283864 -0.000795 0.003335 35 H -0.001906 0.016455 -0.000000 0.003403 0.000001 -0.000002 36 H -0.028140 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000058 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000035 -0.000000 0.000000 0.000173 0.000000 -0.000007 41 H 0.000001 -0.000014 -0.000765 0.015853 -0.000078 0.000016 42 H -0.000000 -0.000018 -0.000922 0.000000 0.000000 0.000000 43 H 0.000000 0.000058 -0.000017 0.000000 0.000000 0.000000 44 H 0.000129 0.014581 -0.000000 0.003239 -0.032432 0.002924 45 H -0.001096 0.000122 -0.000000 -0.002078 -0.033632 0.005356 46 H 0.000119 -0.000005 0.000000 0.012376 -0.000002 -0.000001 47 H 0.002344 -0.000002 0.000000 0.000183 0.000001 0.000000 48 H -0.000238 0.000066 -0.000000 0.000046 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081590 -0.000000 -0.000000 0.000000 0.001511 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006665 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000106 -0.018453 -0.000000 0.000511 0.001186 -0.059550 5 N -0.076574 -0.000028 -0.000000 -0.118392 0.375844 0.243795 6 N -0.067563 -0.000042 -0.000000 0.467391 -0.106676 -0.055182 7 N 6.766379 0.000000 0.000000 0.452920 0.506428 0.006161 8 N 0.000000 6.969719 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.739883 -0.000000 -0.000000 0.000000 10 C 0.452920 0.000001 -0.000000 4.722657 -0.126861 0.008977 11 C 0.506428 -0.000005 -0.000000 -0.126861 4.714880 -0.038956 12 C 0.006161 -0.005898 0.000000 0.008977 -0.038956 5.091573 13 C 0.000031 -0.002805 0.000000 0.000352 -0.004882 0.333616 14 C -0.000001 -0.062025 0.000000 0.000006 0.000166 -0.072022 15 C 0.000000 -0.005101 -0.000000 -0.000000 -0.000001 0.005322 16 C -0.000000 0.403097 0.000000 0.000002 -0.000012 -0.007699 17 C 0.000000 -0.102988 -0.000000 0.000000 0.000000 -0.000096 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-0.000033 35 H 0.000003 0.000720 0.000175 0.004730 -0.003101 -0.003291 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000012 42 H -0.004886 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.513165 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.521793 -0.020035 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020035 0.513470 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.540305 -0.026367 -0.025242 47 H -0.000000 -0.000001 -0.000003 -0.026367 0.548491 -0.025669 48 H -0.000001 -0.000006 -0.000003 -0.025242 -0.025669 0.543406 Mulliken charges: 1 1 S 0.337444 2 F -0.300795 3 F -0.299725 4 O -0.588427 5 N -0.282521 6 N -0.287713 7 N -0.516100 8 N -0.528470 9 N -0.530920 10 C 0.182552 11 C 0.274694 12 C -0.120150 13 C 0.241722 14 C -0.169817 15 C -0.377473 16 C 0.060351 17 C -0.396206 18 C 0.269924 19 C 0.280883 20 C 0.060862 21 C -0.154321 22 C -0.115723 23 C 0.042499 24 C -0.112164 25 C -0.143188 26 C -0.049336 27 C -0.182924 28 C 0.356810 29 C -0.187157 30 C -0.181173 31 C 0.329220 32 H 0.159953 33 H 0.183063 34 H 0.353275 35 H 0.169149 36 H 0.205311 37 H 0.159874 38 H 0.173315 39 H 0.173185 40 H 0.168238 41 H 0.179161 42 H 0.170441 43 H 0.173003 44 H 0.180568 45 H 0.182802 46 H 0.155114 47 H 0.149133 48 H 0.151756 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.337444 2 F -0.300795 3 F -0.299725 4 O -0.235151 5 N -0.282521 6 N -0.287713 7 N -0.516100 8 N -0.528470 9 N -0.530920 10 C 0.342505 11 C 0.457757 12 C 0.243220 13 C 0.241722 14 C -0.000668 15 C 0.078531 16 C 0.060351 17 C -0.190895 18 C 0.269924 19 C 0.280883 20 C 0.060862 21 C 0.005552 22 C 0.057592 23 C 0.042499 24 C 0.061021 25 C 0.025050 26 C -0.049336 27 C -0.003763 28 C 0.356810 29 C -0.016715 30 C -0.008170 31 C 0.329220 Electronic spatial extent (au): = 99687.7930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7646 Y= 0.8628 Z= -3.0469 Tot= 11.2207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9591 YY= -187.4108 ZZ= -227.2981 XY= -88.2890 XZ= -82.2009 YZ= -6.7803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5969 YY= 17.1452 ZZ= -22.7421 XY= -88.2890 XZ= -82.2009 YZ= -6.7803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.4625 YYY= -4920.1339 ZZZ= -3801.0227 XYY= -915.6966 XXY= -1661.7726 XXZ= -1198.0753 XZZ= -920.1355 YZZ= -1536.4750 YYZ= -1176.0682 XYZ= -517.1196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4151.6657 YYYY= -90135.1440 ZZZZ= -57092.6701 XXXY= -2153.7252 XXXZ= -2760.7183 YYYX= -10678.2799 YYYZ= -26553.0558 ZZZX= -11535.1030 ZZZY= -23563.5400 XXYY= -15934.6809 XXZZ= -10704.2189 YYZZ= -21285.2223 XXYZ= -8390.2497 YYXZ= -4602.2196 ZZXY= -5019.5283 N-N= 3.136216147762D+03 E-N=-1.047257780243D+04 KE= 1.781321908809D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000893656 -0.000554079 0.000512538 2 9 0.001339715 -0.000385434 -0.000596817 3 9 0.002692049 -0.000709568 -0.001353264 4 8 0.002974629 0.000153890 0.000624945 5 7 0.001114151 0.001544584 -0.001901670 6 7 0.000653301 0.001336523 -0.001218502 7 7 0.002411106 0.000020237 0.001034271 8 7 0.001990738 0.000150385 -0.000606330 9 7 0.000987191 -0.000495695 0.000808967 10 6 0.002563462 -0.000002012 0.001618510 11 6 -0.004829305 -0.002169048 -0.000071042 12 6 -0.002516468 -0.000739625 -0.000128964 13 6 -0.001922824 0.000515055 -0.000861699 14 6 -0.000029781 0.000459570 0.000077663 15 6 0.000223869 0.000175612 -0.000135396 16 6 -0.001633967 0.000430354 0.000350012 17 6 -0.000184818 -0.000005780 -0.000144138 18 6 -0.000433396 0.000280165 -0.000121879 19 6 -0.001516104 0.000827765 -0.001388008 20 6 -0.000366996 0.000027075 -0.000275777 21 6 -0.000732474 0.000530865 0.000839549 22 6 -0.000115261 -0.000042484 0.001401181 23 6 -0.000224417 0.000115098 -0.000121644 24 6 0.001489236 -0.000561132 -0.000717647 25 6 0.000474637 -0.000077341 -0.000334157 26 6 -0.000149395 0.000188520 0.000496736 27 6 0.000575381 0.000186599 -0.000316335 28 6 -0.003228982 0.000793617 0.001767767 29 6 0.000460481 -0.000091176 -0.000335509 30 6 -0.000175479 0.000034663 -0.000001039 31 6 -0.001034665 0.000325800 0.000403026 32 1 0.000346191 0.000014310 0.000222221 33 1 -0.000247439 -0.000020195 0.000375356 34 1 -0.001544925 -0.001476177 0.000647130 35 1 0.000325989 -0.000345675 0.000161200 36 1 -0.000347818 0.000181023 0.000067084 37 1 0.000202401 -0.000339811 0.000170408 38 1 -0.000508757 0.000210567 -0.000122623 39 1 -0.000140871 0.000021213 -0.000426489 40 1 0.000332968 -0.000271945 0.000061191 41 1 -0.000003229 -0.000223664 -0.000393816 42 1 -0.000337491 0.000141187 -0.000063566 43 1 0.000213348 0.000002975 -0.000189245 44 1 0.000450233 -0.000246177 0.000491175 45 1 -0.000424500 0.000175918 -0.000343850 46 1 -0.000030968 -0.000382322 0.000063093 47 1 0.000180590 0.000334279 0.000050132 48 1 -0.000214992 -0.000038507 -0.000074747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829305 RMS 0.000971966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004112672 RMS 0.000631876 Search for a local minimum. Step number 1 out of a maximum of 270 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 0.00331 0.00500 0.00746 Eigenvalues --- 0.01187 0.01204 0.01268 0.01471 0.01682 Eigenvalues --- 0.01691 0.01691 0.01722 0.01753 0.01801 Eigenvalues --- 0.02007 0.02065 0.02067 0.02127 0.02135 Eigenvalues --- 0.02160 0.02169 0.02170 0.02178 0.02197 Eigenvalues --- 0.02199 0.02204 0.02207 0.02217 0.02226 Eigenvalues --- 0.02233 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02460 0.02517 0.02550 0.04131 0.04383 Eigenvalues --- 0.04657 0.05050 0.05408 0.05571 0.05673 Eigenvalues --- 0.05808 0.05919 0.07307 0.09394 0.12726 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16268 Eigenvalues --- 0.16497 0.17299 0.17689 0.21996 0.22000 Eigenvalues --- 0.22380 0.22968 0.23130 0.23498 0.23683 Eigenvalues --- 0.23948 0.24000 0.24598 0.24831 0.24971 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26525 0.27238 0.29162 Eigenvalues --- 0.30356 0.30912 0.32222 0.33238 0.34368 Eigenvalues --- 0.34427 0.34450 0.34580 0.34621 0.34643 Eigenvalues --- 0.35287 0.35358 0.35361 0.35391 0.35424 Eigenvalues --- 0.35436 0.35635 0.35859 0.35878 0.35898 Eigenvalues --- 0.36112 0.39838 0.40977 0.41583 0.42300 Eigenvalues --- 0.42771 0.43016 0.45303 0.45356 0.45502 Eigenvalues --- 0.46557 0.46671 0.46829 0.46977 0.47490 Eigenvalues --- 0.47708 0.47854 0.47994 0.49052 0.52037 Eigenvalues --- 0.52395 0.53363 0.54332 0.56902 0.58471 Eigenvalues --- 0.61767 0.63729 1.26110 RFO step: Lambda=-6.55390947D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05192795 RMS(Int)= 0.00052567 Iteration 2 RMS(Cart)= 0.00091512 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00047 0.00000 -0.00153 -0.00152 3.28482 R2 3.24382 -0.00075 0.00000 -0.00234 -0.00234 3.24148 R3 2.56616 -0.00150 0.00000 -0.00281 -0.00281 2.56335 R4 2.53480 0.00308 0.00000 0.00541 0.00541 2.54020 R5 2.64697 0.00214 0.00000 0.00469 0.00469 2.65166 R6 1.84223 0.00139 0.00000 0.00266 0.00266 1.84489 R7 2.54866 0.00152 0.00000 0.00246 0.00246 2.55111 R8 2.54755 -0.00257 0.00000 -0.00484 -0.00484 2.54271 R9 2.71774 0.00212 0.00000 0.00531 0.00531 2.72304 R10 2.49635 0.00031 0.00000 0.00055 0.00056 2.49690 R11 2.56604 0.00021 0.00000 0.00070 0.00070 2.56674 R12 2.49023 0.00411 0.00000 0.00670 0.00670 2.49693 R13 2.46123 0.00072 0.00000 0.00114 0.00114 2.46237 R14 2.59958 0.00041 0.00000 0.00089 0.00089 2.60047 R15 2.19699 0.00137 0.00000 0.00108 0.00108 2.19807 R16 2.04303 0.00041 0.00000 0.00115 0.00115 2.04418 R17 2.04273 -0.00015 0.00000 -0.00043 -0.00043 2.04230 R18 2.93835 -0.00003 0.00000 -0.00010 -0.00010 2.93825 R19 2.06259 -0.00062 0.00000 -0.00178 -0.00178 2.06080 R20 2.06294 -0.00031 0.00000 -0.00090 -0.00090 2.06204 R21 2.95482 -0.00086 0.00000 -0.00323 -0.00323 2.95159 R22 2.87260 0.00066 0.00000 0.00217 0.00217 2.87477 R23 2.89666 -0.00002 0.00000 -0.00007 -0.00007 2.89659 R24 2.83740 -0.00018 0.00000 -0.00056 -0.00056 2.83684 R25 2.06714 -0.00049 0.00000 -0.00142 -0.00142 2.06572 R26 2.06362 0.00019 0.00000 0.00055 0.00055 2.06417 R27 2.06616 -0.00033 0.00000 -0.00095 -0.00095 2.06521 R28 2.06578 0.00005 0.00000 0.00016 0.00016 2.06594 R29 2.59151 0.00022 0.00000 0.00042 0.00042 2.59193 R30 2.04241 0.00020 0.00000 0.00055 0.00055 2.04296 R31 2.77206 -0.00012 0.00000 -0.00032 -0.00032 2.77174 R32 2.70247 -0.00085 0.00000 -0.00206 -0.00206 2.70040 R33 2.64938 0.00103 0.00000 0.00226 0.00226 2.65164 R34 2.64890 0.00118 0.00000 0.00258 0.00258 2.65148 R35 2.61866 -0.00013 0.00000 -0.00027 -0.00027 2.61839 R36 2.05211 -0.00024 0.00000 -0.00067 -0.00067 2.05144 R37 2.64961 0.00098 0.00000 0.00218 0.00218 2.65179 R38 2.05093 -0.00005 0.00000 -0.00014 -0.00014 2.05079 R39 2.64792 0.00081 0.00000 0.00179 0.00179 2.64970 R40 2.62030 -0.00025 0.00000 -0.00054 -0.00054 2.61977 R41 2.05097 0.00003 0.00000 0.00010 0.00010 2.05107 R42 2.04992 -0.00002 0.00000 -0.00005 -0.00005 2.04988 R43 2.63509 0.00061 0.00000 0.00134 0.00134 2.63643 R44 2.63868 0.00014 0.00000 0.00034 0.00034 2.63901 R45 2.62289 -0.00009 0.00000 -0.00020 -0.00019 2.62269 R46 2.04656 -0.00004 0.00000 -0.00011 -0.00011 2.04644 R47 2.62372 -0.00010 0.00000 -0.00025 -0.00025 2.62347 R48 2.63003 -0.00014 0.00000 -0.00033 -0.00033 2.62970 R49 2.04972 0.00006 0.00000 0.00018 0.00018 2.04990 R50 2.61955 0.00027 0.00000 0.00058 0.00058 2.62013 R51 2.05045 -0.00008 0.00000 -0.00023 -0.00023 2.05022 A1 1.56259 0.00026 0.00000 0.00062 0.00062 1.56322 A2 1.86042 -0.00139 0.00000 -0.00864 -0.00864 1.85178 A3 1.91552 -0.00051 0.00000 -0.00275 -0.00276 1.91276 A4 2.10058 0.00158 0.00000 0.00685 0.00685 2.10744 A5 2.26117 -0.00107 0.00000 -0.00378 -0.00378 2.25739 A6 1.78255 0.00211 0.00000 0.00790 0.00791 1.79046 A7 1.78328 0.00083 0.00000 0.00495 0.00495 1.78823 A8 1.96359 -0.00092 0.00000 -0.00320 -0.00320 1.96039 A9 2.01515 -0.00217 0.00000 -0.00893 -0.00893 2.00623 A10 2.11981 0.00107 0.00000 0.00440 0.00440 2.12421 A11 2.14820 0.00109 0.00000 0.00453 0.00453 2.15273 A12 1.92817 -0.00026 0.00000 -0.00113 -0.00113 1.92704 A13 2.14363 -0.00018 0.00000 -0.00140 -0.00140 2.14223 A14 2.21139 0.00045 0.00000 0.00251 0.00251 2.21390 A15 1.94110 -0.00067 0.00000 -0.00259 -0.00259 1.93852 A16 1.91278 -0.00017 0.00000 -0.00351 -0.00351 1.90927 A17 1.85838 0.00064 0.00000 0.00631 0.00631 1.86469 A18 1.93055 0.00052 0.00000 0.00211 0.00210 1.93266 A19 1.91935 -0.00001 0.00000 0.00075 0.00075 1.92010 A20 1.89994 -0.00031 0.00000 -0.00300 -0.00299 1.89695 A21 1.92148 0.00013 0.00000 -0.00240 -0.00245 1.91902 A22 1.92890 -0.00068 0.00000 -0.00767 -0.00771 1.92119 A23 1.86861 0.00042 0.00000 0.00682 0.00684 1.87545 A24 1.91484 -0.00027 0.00000 -0.00443 -0.00447 1.91037 A25 1.89900 -0.00021 0.00000 0.00159 0.00160 1.90060 A26 1.93038 0.00064 0.00000 0.00647 0.00649 1.93686 A27 1.93621 0.00049 0.00000 0.00104 0.00102 1.93722 A28 1.91501 -0.00135 0.00000 -0.01069 -0.01069 1.90432 A29 1.89021 0.00043 0.00000 0.00525 0.00526 1.89547 A30 1.91551 0.00053 0.00000 0.00080 0.00078 1.91629 A31 1.91164 -0.00042 0.00000 0.00055 0.00054 1.91218 A32 1.89462 0.00031 0.00000 0.00317 0.00318 1.89780 A33 1.91638 0.00040 0.00000 0.00322 0.00322 1.91960 A34 1.93361 -0.00043 0.00000 -0.00381 -0.00381 1.92980 A35 1.92708 0.00011 0.00000 0.00104 0.00103 1.92812 A36 1.89999 -0.00007 0.00000 -0.00114 -0.00114 1.89885 A37 1.89182 -0.00001 0.00000 0.00212 0.00211 1.89393 A38 1.89416 0.00001 0.00000 -0.00139 -0.00139 1.89277 A39 1.98109 0.00035 0.00000 0.00153 0.00152 1.98261 A40 2.14705 0.00104 0.00000 0.00407 0.00405 2.15110 A41 2.15505 -0.00139 0.00000 -0.00562 -0.00564 2.14941 A42 1.92694 -0.00016 0.00000 -0.00091 -0.00091 1.92603 A43 2.11199 -0.00026 0.00000 -0.00158 -0.00158 2.11041 A44 2.24383 0.00041 0.00000 0.00260 0.00260 2.24643 A45 1.99046 0.00046 0.00000 0.00197 0.00197 1.99243 A46 2.08318 -0.00024 0.00000 -0.00099 -0.00099 2.08219 A47 2.20946 -0.00023 0.00000 -0.00095 -0.00095 2.20851 A48 2.11744 -0.00028 0.00000 -0.00119 -0.00119 2.11625 A49 2.08919 -0.00016 0.00000 -0.00071 -0.00071 2.08849 A50 2.07655 0.00045 0.00000 0.00190 0.00190 2.07845 A51 2.10785 -0.00029 0.00000 -0.00114 -0.00114 2.10671 A52 2.09504 0.00046 0.00000 0.00255 0.00255 2.09759 A53 2.08006 -0.00017 0.00000 -0.00135 -0.00135 2.07871 A54 2.09101 -0.00050 0.00000 -0.00210 -0.00210 2.08891 A55 2.10481 -0.00032 0.00000 -0.00250 -0.00250 2.10230 A56 2.08731 0.00082 0.00000 0.00462 0.00462 2.09193 A57 2.09369 -0.00038 0.00000 -0.00158 -0.00158 2.09211 A58 2.09723 -0.00071 0.00000 -0.00288 -0.00288 2.09435 A59 2.09226 0.00108 0.00000 0.00446 0.00446 2.09672 A60 2.09213 -0.00077 0.00000 -0.00336 -0.00336 2.08877 A61 2.08765 0.00084 0.00000 0.00450 0.00450 2.09215 A62 2.10341 -0.00007 0.00000 -0.00115 -0.00115 2.10226 A63 2.10649 0.00003 0.00000 0.00026 0.00025 2.10674 A64 2.07896 0.00042 0.00000 0.00257 0.00257 2.08153 A65 2.09772 -0.00045 0.00000 -0.00283 -0.00283 2.09489 A66 2.09785 0.00067 0.00000 0.00266 0.00265 2.10050 A67 2.13706 -0.00011 0.00000 -0.00044 -0.00045 2.13662 A68 2.04738 -0.00056 0.00000 -0.00208 -0.00208 2.04530 A69 2.09471 0.00003 0.00000 0.00019 0.00019 2.09490 A70 2.08446 0.00031 0.00000 0.00193 0.00192 2.08638 A71 2.10392 -0.00033 0.00000 -0.00203 -0.00204 2.10188 A72 2.07437 -0.00053 0.00000 -0.00208 -0.00208 2.07229 A73 2.07677 0.00010 0.00000 0.00043 0.00043 2.07720 A74 2.13204 0.00043 0.00000 0.00165 0.00165 2.13369 A75 2.06618 -0.00030 0.00000 -0.00150 -0.00150 2.06468 A76 2.09500 0.00052 0.00000 0.00307 0.00307 2.09806 A77 2.12201 -0.00022 0.00000 -0.00157 -0.00157 2.12044 A78 2.08173 0.00006 0.00000 0.00027 0.00027 2.08200 A79 2.12207 -0.00031 0.00000 -0.00186 -0.00186 2.12021 A80 2.07939 0.00024 0.00000 0.00159 0.00159 2.08098 A81 2.08528 -0.00040 0.00000 -0.00163 -0.00163 2.08365 A82 2.05352 0.00005 0.00000 0.00015 0.00015 2.05367 A83 2.14433 0.00034 0.00000 0.00146 0.00146 2.14580 A84 3.13973 0.00009 0.00000 0.00509 0.00509 3.14482 A85 3.14472 -0.00012 0.00000 -0.00690 -0.00690 3.13782 D1 -0.00078 -0.00003 0.00000 -0.00274 -0.00275 -0.00353 D2 -3.14071 0.00012 0.00000 0.00830 0.00833 -3.13238 D3 0.00840 0.00002 0.00000 0.00160 0.00161 0.01000 D4 -3.10463 -0.00007 0.00000 -0.00251 -0.00250 -3.10714 D5 1.18929 0.00067 0.00000 0.04742 0.04742 1.23671 D6 -0.92880 0.00137 0.00000 0.05960 0.05958 -0.86922 D7 -3.03232 0.00074 0.00000 0.05196 0.05197 -2.98035 D8 0.01233 -0.00003 0.00000 -0.00198 -0.00198 0.01035 D9 3.04806 -0.00007 0.00000 0.00057 0.00057 3.04863 D10 -0.01516 0.00010 0.00000 0.00356 0.00355 -0.01161 D11 3.12939 0.00022 0.00000 0.00744 0.00742 3.13681 D12 -3.03822 -0.00007 0.00000 -0.00014 -0.00014 -3.03836 D13 0.10634 0.00005 0.00000 0.00374 0.00373 0.11007 D14 -1.58724 0.00014 0.00000 0.00662 0.00662 -1.58062 D15 2.55583 0.00004 0.00000 0.00810 0.00810 2.56393 D16 0.50357 0.00014 0.00000 0.00996 0.00996 0.51353 D17 1.42501 0.00017 0.00000 0.01001 0.01001 1.43502 D18 -0.71510 0.00008 0.00000 0.01149 0.01149 -0.70361 D19 -2.76737 0.00018 0.00000 0.01335 0.01336 -2.75401 D20 -0.00606 -0.00002 0.00000 -0.00006 -0.00005 -0.00611 D21 3.12778 0.00001 0.00000 0.00018 0.00018 3.12796 D22 -0.00260 0.00007 0.00000 0.00207 0.00206 -0.00053 D23 -3.13629 0.00005 0.00000 0.00183 0.00183 -3.13446 D24 0.01047 -0.00008 0.00000 -0.00322 -0.00323 0.00724 D25 -3.13423 -0.00021 0.00000 -0.00730 -0.00731 -3.14154 D26 -0.00714 0.00003 0.00000 0.00309 0.00309 -0.00405 D27 3.13277 -0.00012 0.00000 -0.00799 -0.00797 3.12481 D28 0.01400 -0.00001 0.00000 -0.00182 -0.00182 0.01218 D29 -3.14046 0.00002 0.00000 0.00053 0.00053 -3.13993 D30 0.88130 0.00085 0.00000 0.06232 0.06232 0.94363 D31 3.00776 -0.00009 0.00000 0.04830 0.04831 3.05607 D32 -1.16145 0.00039 0.00000 0.05452 0.05452 -1.10693 D33 3.01113 0.00054 0.00000 0.05754 0.05754 3.06867 D34 -1.14560 -0.00041 0.00000 0.04352 0.04352 -1.10208 D35 0.96838 0.00007 0.00000 0.04974 0.04974 1.01812 D36 -1.17290 0.00048 0.00000 0.05564 0.05564 -1.11726 D37 0.95356 -0.00047 0.00000 0.04162 0.04162 0.99518 D38 3.06754 0.00001 0.00000 0.04784 0.04784 3.11537 D39 -1.02053 -0.00038 0.00000 -0.02040 -0.02038 -1.04092 D40 1.09888 -0.00030 0.00000 -0.02586 -0.02583 1.07305 D41 -3.11900 -0.00044 0.00000 -0.02504 -0.02503 3.13915 D42 3.14064 0.00008 0.00000 -0.00948 -0.00950 3.13114 D43 -1.02313 0.00017 0.00000 -0.01493 -0.01494 -1.03807 D44 1.04217 0.00003 0.00000 -0.01412 -0.01414 1.02803 D45 1.04568 0.00011 0.00000 -0.01270 -0.01271 1.03297 D46 -3.11809 0.00020 0.00000 -0.01815 -0.01815 -3.13624 D47 -1.05279 0.00006 0.00000 -0.01734 -0.01735 -1.07014 D48 -0.04909 -0.00002 0.00000 0.02107 0.02109 -0.02800 D49 3.13921 -0.00007 0.00000 0.01755 0.01756 -3.12641 D50 2.02708 0.00025 0.00000 0.02290 0.02290 2.04998 D51 -1.06780 0.00021 0.00000 0.01937 0.01937 -1.04843 D52 -2.15167 0.00018 0.00000 0.02244 0.02243 -2.12924 D53 1.03663 0.00014 0.00000 0.01891 0.01890 1.05553 D54 0.99809 -0.00037 0.00000 0.00084 0.00084 0.99893 D55 3.09734 -0.00048 0.00000 -0.00092 -0.00092 3.09641 D56 -1.08689 -0.00068 0.00000 -0.00446 -0.00447 -1.09136 D57 -1.12103 0.00065 0.00000 0.01304 0.01305 -1.10798 D58 0.97821 0.00054 0.00000 0.01128 0.01129 0.98950 D59 3.07717 0.00034 0.00000 0.00774 0.00774 3.08491 D60 3.08377 0.00019 0.00000 0.00835 0.00835 3.09212 D61 -1.10017 0.00009 0.00000 0.00659 0.00658 -1.09358 D62 0.99879 -0.00011 0.00000 0.00304 0.00304 1.00183 D63 2.33916 0.00009 0.00000 0.02379 0.02379 2.36295 D64 -0.80060 0.00025 0.00000 0.03592 0.03591 -0.76469 D65 -1.81223 0.00017 0.00000 0.01866 0.01867 -1.79355 D66 1.33120 0.00033 0.00000 0.03079 0.03079 1.36199 D67 0.27659 0.00016 0.00000 0.02172 0.02172 0.29831 D68 -2.86317 0.00033 0.00000 0.03384 0.03384 -2.82933 D69 -0.01428 -0.00002 0.00000 -0.00029 -0.00029 -0.01458 D70 3.14128 -0.00005 0.00000 -0.00285 -0.00285 3.13843 D71 3.09600 0.00007 0.00000 0.00413 0.00413 3.10013 D72 -0.03162 0.00004 0.00000 0.00157 0.00158 -0.03004 D73 2.84878 0.00001 0.00000 0.00127 0.00127 2.85005 D74 -0.29227 0.00004 0.00000 0.00293 0.00293 -0.28934 D75 -0.30745 0.00005 0.00000 0.00397 0.00396 -0.30349 D76 2.83468 0.00008 0.00000 0.00563 0.00563 2.84031 D77 3.12862 0.00005 0.00000 0.00256 0.00256 3.13118 D78 -0.03686 0.00012 0.00000 0.00589 0.00589 -0.03097 D79 -0.01351 0.00002 0.00000 0.00090 0.00090 -0.01261 D80 3.10419 0.00009 0.00000 0.00424 0.00424 3.10843 D81 -3.13201 -0.00006 0.00000 -0.00275 -0.00275 -3.13476 D82 0.00313 -0.00009 0.00000 -0.00403 -0.00403 -0.00090 D83 0.01012 -0.00003 0.00000 -0.00113 -0.00112 0.00899 D84 -3.13794 -0.00006 0.00000 -0.00240 -0.00240 -3.14034 D85 0.00699 0.00001 0.00000 0.00033 0.00033 0.00732 D86 3.13735 0.00003 0.00000 0.00135 0.00134 3.13870 D87 -3.11091 -0.00007 0.00000 -0.00303 -0.00303 -3.11394 D88 0.01945 -0.00005 0.00000 -0.00201 -0.00201 0.01744 D89 3.14119 -0.00003 0.00000 -0.00123 -0.00123 3.13997 D90 0.00305 -0.00003 0.00000 -0.00137 -0.00136 0.00169 D91 0.01072 -0.00005 0.00000 -0.00219 -0.00219 0.00853 D92 -3.12742 -0.00005 0.00000 -0.00232 -0.00233 -3.12975 D93 3.13866 0.00002 0.00000 0.00101 0.00101 3.13966 D94 -0.00083 0.00006 0.00000 0.00254 0.00254 0.00170 D95 -0.00639 0.00002 0.00000 0.00115 0.00115 -0.00525 D96 3.13730 0.00006 0.00000 0.00268 0.00268 3.13998 D97 -0.00027 0.00000 0.00000 0.00010 0.00011 -0.00017 D98 -3.13534 0.00003 0.00000 0.00137 0.00137 -3.13396 D99 3.13920 -0.00003 0.00000 -0.00143 -0.00143 3.13777 D100 0.00414 -0.00000 0.00000 -0.00016 -0.00016 0.00397 D101 -3.09797 -0.00006 0.00000 -0.00328 -0.00328 -3.10126 D102 0.02883 0.00010 0.00000 0.00362 0.00363 0.03246 D103 -0.00074 -0.00001 0.00000 0.00010 0.00010 -0.00064 D104 3.12606 0.00015 0.00000 0.00701 0.00701 3.13308 D105 -0.03498 0.00011 0.00000 0.00487 0.00487 -0.03011 D106 3.09508 0.00007 0.00000 0.00330 0.00330 3.09838 D107 -3.13114 0.00003 0.00000 0.00132 0.00132 -3.12981 D108 -0.00107 0.00000 0.00000 -0.00025 -0.00025 -0.00132 D109 3.14142 -0.00002 0.00000 -0.00100 -0.00101 3.14042 D110 0.00224 0.00000 0.00000 -0.00002 -0.00002 0.00221 D111 0.01478 -0.00018 0.00000 -0.00802 -0.00801 0.00677 D112 -3.12440 -0.00016 0.00000 -0.00704 -0.00703 -3.13143 D113 -3.14104 0.00003 0.00000 0.00107 0.00107 -3.13997 D114 -0.00148 0.00004 0.00000 0.00172 0.00172 0.00024 D115 -0.00185 0.00000 0.00000 0.00008 0.00008 -0.00178 D116 3.13771 0.00001 0.00000 0.00073 0.00073 3.13843 D117 0.00003 -0.00001 0.00000 -0.00021 -0.00021 -0.00018 D118 3.14154 -0.00002 0.00000 -0.00075 -0.00075 3.14079 D119 -3.13950 -0.00002 0.00000 -0.00088 -0.00088 -3.14038 D120 0.00201 -0.00003 0.00000 -0.00142 -0.00142 0.00060 D121 3.13170 -0.00003 0.00000 -0.00125 -0.00125 3.13045 D122 0.00144 0.00001 0.00000 0.00031 0.00031 0.00175 D123 -0.00981 -0.00002 0.00000 -0.00072 -0.00072 -0.01053 D124 -3.14007 0.00002 0.00000 0.00084 0.00084 -3.13923 Item Value Threshold Converged? Maximum Force 0.004113 0.000002 NO RMS Force 0.000632 0.000001 NO Maximum Displacement 0.207911 0.000006 NO RMS Displacement 0.051950 0.000004 NO Predicted change in Energy=-3.426086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.022993 7.927502 6.683468 2 9 0 -2.001073 10.841851 2.839123 3 9 0 2.456417 9.471731 0.060392 4 8 0 1.007611 8.355090 4.498521 5 7 0 1.074795 11.108837 5.122678 6 7 0 2.075704 10.812787 5.978838 7 7 0 2.744476 12.379173 4.494289 8 7 0 -0.540013 7.364427 6.459007 9 7 0 3.869029 4.379029 11.901926 10 6 0 3.051480 11.601657 5.564844 11 6 0 1.493737 12.035851 4.241980 12 6 0 -0.163825 10.373177 5.154702 13 6 0 -0.110939 9.147694 4.199211 14 6 0 -1.419455 8.309285 4.355506 15 6 0 -1.410906 7.097804 3.416492 16 6 0 -1.540692 7.848312 5.779016 17 6 0 -2.214801 7.260385 8.041442 18 6 0 -0.894976 7.031896 7.746294 19 6 0 3.057405 4.830049 11.201346 20 6 0 0.117703 6.473835 8.648724 21 6 0 -0.082769 6.441920 10.037150 22 6 0 0.876268 5.900898 10.878223 23 6 0 2.064818 5.387111 10.337361 24 6 0 2.281262 5.423154 8.952473 25 6 0 1.312862 5.962992 8.120210 26 6 0 0.050509 9.643759 2.770190 27 6 0 1.187427 9.311686 2.032924 28 6 0 1.350432 9.807203 0.746817 29 6 0 0.413267 10.638870 0.149014 30 6 0 -0.725160 10.978206 0.873811 31 6 0 -0.885692 10.479452 2.157512 32 1 0 4.014686 11.620692 6.056793 33 1 0 0.860939 12.424074 3.456587 34 1 0 0.815575 7.928357 5.355335 35 1 0 -2.273818 8.949107 4.119649 36 1 0 -2.747853 7.054445 8.959155 37 1 0 -0.987248 6.860204 10.467759 38 1 0 0.718148 5.880751 11.951685 39 1 0 3.202762 5.025924 8.538836 40 1 0 1.471329 5.987301 7.047374 41 1 0 1.942012 8.672399 2.474119 42 1 0 0.575698 11.009623 -0.857397 43 1 0 -1.490122 11.624998 0.457203 44 1 0 -0.986293 11.036975 4.886047 45 1 0 -0.306290 10.038681 6.183538 46 1 0 -0.531943 6.479651 3.612608 47 1 0 -2.307969 6.491293 3.564047 48 1 0 -1.380877 7.422918 2.373138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931200 0.000000 3 F 8.733482 5.428424 0.000000 4 O 4.604627 4.241433 4.800303 0.000000 5 N 5.417456 3.840166 5.496884 2.824396 0.000000 6 N 5.900685 5.145752 6.080409 3.061444 1.349990 7 N 7.607469 5.255775 5.309957 4.382918 2.190082 8 N 2.555900 5.227880 7.373031 2.687017 4.291152 9 N 9.344728 12.584139 12.967382 8.877341 9.952701 10 C 7.186791 5.790954 5.932089 3.981789 2.084626 11 C 6.575731 3.950612 4.998714 3.721577 1.345546 12 C 4.061193 2.992832 5.799161 2.423945 1.440972 13 C 4.017519 2.879690 4.881202 1.403196 2.470798 14 C 2.852455 3.008585 5.900989 2.431708 3.827184 15 C 3.736356 3.833997 5.644033 2.932708 5.017785 16 C 1.738252 4.220924 7.163451 2.896608 4.231144 17 C 1.715317 6.319549 9.508285 4.912699 5.843904 18 C 2.541686 6.310272 8.732566 3.989825 5.233050 19 C 8.183929 11.474177 12.084173 7.845727 8.961257 20 C 3.979868 7.571013 9.392359 4.642762 5.901887 21 C 4.700964 8.651640 10.731398 5.960332 6.875471 22 C 6.075140 9.865051 11.501007 6.836732 7.764556 23 C 6.759463 10.124684 11.065873 6.634654 7.804563 24 C 6.289298 9.223542 9.771937 5.482347 6.960596 25 C 4.972239 7.916774 8.864515 4.351085 5.960000 26 C 5.263620 2.376797 3.627808 2.358779 2.954626 27 C 6.424263 3.627381 2.350921 2.650769 3.576174 28 C 7.609464 4.084216 1.344218 4.037504 4.573663 29 C 7.865016 3.620348 2.354683 4.948445 5.039427 30 C 6.952621 2.347125 3.612969 4.798099 4.616251 31 C 5.618254 1.356467 4.072235 3.684811 3.609965 32 H 7.972534 6.866539 6.557672 4.704771 3.126903 33 H 6.761423 3.328033 4.774518 4.202829 2.133411 34 H 4.061839 4.770039 5.754198 0.976274 3.199497 35 H 2.859739 2.301438 6.255064 3.356214 4.108979 36 H 2.452893 7.235808 10.588469 5.974315 6.765300 37 H 4.427668 8.664724 11.269081 6.468844 7.132517 38 H 6.777864 10.725925 12.542710 7.858486 8.607870 39 H 7.114884 9.663934 9.602408 5.676810 7.293847 40 H 4.908741 7.302986 7.869534 3.509717 5.485602 41 H 6.551699 4.515270 2.594151 2.252109 3.701779 42 H 8.905879 4.509119 2.597027 5.993242 6.001686 43 H 7.401860 2.558893 4.513223 5.767427 5.349008 44 H 4.128884 2.292979 6.131002 3.364273 2.075872 45 H 3.476706 3.834381 6.741431 2.720312 2.044029 46 H 4.210912 4.667484 5.522778 2.583087 5.127503 47 H 3.507811 4.421205 6.622536 3.916638 5.932465 48 H 4.640053 3.505836 4.926586 3.330326 5.213090 6 7 8 9 10 6 N 0.000000 7 N 2.259360 0.000000 8 N 4.354736 6.308380 0.000000 9 N 8.927050 10.960840 7.614304 0.000000 10 C 1.321305 1.358260 5.626053 9.643306 0.000000 11 C 2.202554 1.321317 5.556397 11.087998 2.089272 12 C 2.426508 3.594215 3.300803 9.885279 3.466348 13 C 3.274296 4.322375 2.910468 9.895055 4.229395 14 C 4.595527 5.824223 2.467973 10.018155 5.682559 15 C 5.702908 6.806005 3.175916 10.357222 6.694251 16 C 4.680423 6.367252 1.303031 8.876430 5.934772 17 C 5.939893 7.961075 2.306478 7.760060 7.260434 18 C 5.122888 7.239788 1.376111 6.855853 6.419966 19 C 8.001968 10.103060 6.469488 1.163170 8.810498 20 C 5.457890 7.683247 2.453692 5.389247 6.664227 21 C 6.342979 8.600442 3.723332 4.832143 7.513184 22 C 7.040545 9.285088 4.865926 3.510081 8.090871 23 C 6.959512 9.137415 5.073120 2.592156 7.897532 24 C 6.158970 8.275034 4.236214 3.508628 7.088242 25 C 5.356110 7.507610 2.856005 4.831594 6.430182 26 C 3.970322 4.208617 4.376236 11.211025 4.544148 27 C 4.314229 4.229916 5.134791 11.354263 4.603598 28 C 5.376919 4.754149 6.493847 12.658786 5.415442 29 C 6.064716 5.229206 7.172637 13.757137 6.100683 30 C 5.825246 5.206624 6.654930 13.648261 6.054543 31 C 4.845978 4.716734 5.322192 12.440905 5.326404 32 H 2.102009 2.151778 6.246827 9.307442 1.081731 33 H 3.230116 2.150942 6.047910 12.045543 3.149538 34 H 3.208835 4.926645 1.836770 8.048550 4.305381 35 H 5.084115 6.090072 3.315099 10.917143 6.122369 36 H 6.802508 8.857394 3.349833 7.720160 8.113615 37 H 6.719747 8.948024 4.065016 5.638837 7.926618 38 H 7.864022 10.096944 5.826987 3.490801 8.886223 39 H 6.427412 8.404681 4.878796 3.488948 7.218572 40 H 4.979192 6.999656 2.507619 5.648201 6.017954 41 H 4.108795 4.297117 4.873456 10.537076 4.400461 42 H 7.001633 5.934627 8.249971 14.751648 6.908341 43 H 6.622934 5.899039 7.421376 14.567300 6.834815 44 H 3.258876 3.984170 4.020071 10.822427 4.133188 45 H 2.512973 4.199838 2.698545 9.064486 3.755036 46 H 5.583452 6.805634 2.980752 9.617378 6.548824 47 H 6.612345 7.814070 3.502688 10.589485 7.670900 48 H 6.036575 6.788394 4.171906 11.297105 6.877110 11 12 13 14 15 11 C 0.000000 12 C 2.518940 0.000000 13 C 3.304280 1.554854 0.000000 14 C 4.731476 2.544597 1.561913 0.000000 15 C 5.788150 3.912116 2.550413 1.532810 0.000000 16 C 5.394972 2.942868 2.495671 1.501192 2.482263 17 C 7.141025 4.714790 4.769792 3.913936 4.697110 18 C 6.559400 4.291280 4.203940 3.661181 4.360930 19 C 10.139103 8.812746 8.815348 8.888920 9.258103 20 C 7.228339 5.243311 5.196149 4.915634 5.486550 21 C 8.207401 6.268943 6.434558 6.128202 6.784338 22 C 9.058622 7.337694 7.491692 7.322329 7.895643 23 C 9.038005 7.529120 7.520158 7.514110 7.931302 24 C 8.157003 6.701063 6.495254 6.569412 6.861753 25 C 7.207843 5.515847 5.248216 5.209956 5.552628 26 C 3.157716 2.502776 1.521265 2.540639 3.005882 27 C 3.520629 3.563445 2.530898 3.632497 3.683323 28 C 4.147719 4.694971 3.806518 4.789433 4.700318 29 C 4.457728 5.045844 4.347699 5.145912 5.152006 30 C 4.169733 4.359723 3.845299 4.441552 4.689669 31 C 3.525488 3.084727 2.557803 3.134598 3.646426 32 H 3.133862 4.453091 5.156269 6.587085 7.540872 33 H 1.080738 2.853054 3.497243 4.789545 5.790685 34 H 4.309405 2.641329 1.918810 2.477928 3.066944 35 H 4.872106 2.747977 2.173433 1.093131 2.160178 36 H 8.065805 5.671423 5.830272 4.953065 5.701791 37 H 8.467758 6.422427 6.730173 6.296529 7.067978 38 H 9.895774 8.195044 8.453470 8.256456 8.880519 39 H 8.397786 7.167940 6.841194 7.045963 7.198404 40 H 6.667510 5.048944 4.539128 4.581965 4.766949 41 H 3.826107 3.809557 2.723317 3.869229 3.822234 42 H 5.282006 6.090755 5.432084 6.200550 6.124952 43 H 4.837019 5.039109 4.694870 5.118174 5.409172 44 H 2.750113 1.090531 2.192572 2.812365 4.225749 45 H 3.316388 1.091185 2.183936 2.751663 4.186344 46 H 5.947339 4.203940 2.764019 2.164979 1.092314 47 H 6.756825 4.711323 3.505259 2.172776 1.092864 48 H 5.747619 4.233479 2.814629 2.171847 1.093246 16 17 18 19 20 16 C 0.000000 17 C 2.432828 0.000000 18 C 2.225683 1.371590 0.000000 19 C 7.723604 6.609666 5.692700 0.000000 20 C 3.588130 2.535356 1.466741 4.226081 0.000000 21 C 4.715419 3.032870 2.501155 3.716742 1.403187 22 C 5.969591 4.410242 3.771663 2.451222 2.423704 23 C 6.311554 5.205337 4.263721 1.428992 2.797091 24 C 5.528069 4.941658 3.759176 2.451856 2.424290 25 C 4.144682 3.759500 2.481313 3.717579 1.403101 26 C 3.848193 6.212745 5.698893 10.163544 6.679079 27 C 4.859764 7.203144 6.494339 10.375059 7.277810 28 C 6.125266 8.509332 7.857281 11.703974 8.664358 29 C 6.580433 8.978381 8.511194 12.762755 9.469949 30 C 5.875574 8.210734 7.926741 12.600223 9.024913 31 C 4.524071 6.837365 6.566598 11.369024 7.693348 32 H 6.720881 7.858602 6.929376 8.572960 6.956632 33 H 5.665607 7.559415 7.110584 11.066842 7.931963 34 H 2.395392 4.104209 3.073484 6.985782 3.667297 35 H 2.121962 4.270331 4.327754 9.774406 5.688485 36 H 3.492956 1.081088 2.214654 6.608811 2.940218 37 H 4.823584 2.748463 2.728437 4.584637 2.163120 38 H 6.861158 5.078935 4.648938 2.671911 3.409082 39 H 6.171128 5.881344 4.630712 2.673660 3.409708 40 H 3.760899 4.024484 2.679378 4.594600 2.152519 41 H 4.871416 7.089991 6.207703 9.600638 6.803494 42 H 7.649508 10.051518 9.592116 13.775314 10.542744 43 H 6.525919 8.780415 8.636066 13.501405 9.809210 44 H 3.357428 5.072315 4.922398 9.734496 6.016543 45 H 2.546587 3.848786 3.439406 7.976384 4.354887 46 H 2.753930 4.801680 4.186183 8.555323 5.077848 47 H 2.708561 4.543924 4.447470 9.480259 5.633660 48 H 3.436060 5.731624 5.409233 10.215605 6.521463 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.411405 1.403268 0.000000 24 C 2.793394 2.431205 1.402163 0.000000 25 C 2.419052 2.793046 2.410982 1.386321 0.000000 26 C 7.942181 8.968338 8.912831 7.810915 6.615459 27 C 8.597476 9.485231 9.226905 8.012323 6.948708 28 C 9.984462 10.868736 10.584238 9.349820 8.315425 29 C 10.753403 11.737915 11.580630 10.401634 9.285099 30 C 10.244869 11.332779 11.340330 10.254851 9.045231 31 C 8.890166 10.005921 10.077071 9.042524 7.796526 32 H 7.710516 8.112453 7.809147 7.056855 6.600539 33 H 8.943185 9.880928 9.915302 9.013045 7.981178 34 H 4.993586 5.883583 5.730542 4.622086 3.428481 35 H 6.789956 8.055615 8.376843 7.519128 6.147002 36 H 2.939376 4.260017 5.276481 5.287074 4.287715 37 H 1.085573 2.135753 3.391476 3.878706 3.406828 38 H 2.149843 1.085233 2.159455 3.412916 3.878228 39 H 3.878750 3.413339 2.158718 1.085380 2.150597 40 H 3.400097 3.877752 3.396537 2.145613 1.084748 41 H 8.140898 8.913248 8.522838 7.255464 6.294050 42 H 11.831679 12.802897 12.615574 11.417142 10.325179 43 H 10.982728 12.122820 12.213367 11.173890 9.931601 44 H 6.961662 8.108920 8.423007 7.663401 6.441368 45 H 5.276076 6.368654 6.671844 5.972062 4.794121 46 H 6.440336 7.423421 7.291030 6.127355 4.897828 47 H 6.845072 7.999068 8.137460 7.158010 5.843641 48 H 7.834828 8.930158 8.913258 7.790890 6.512791 26 27 28 29 30 26 C 0.000000 27 C 1.395140 0.000000 28 C 2.410508 1.387869 0.000000 29 C 2.827083 2.431020 1.388278 0.000000 30 C 2.445131 2.789054 2.386515 1.391580 0.000000 31 C 1.396506 2.382650 2.728044 2.397242 1.386512 32 H 5.515861 5.432902 6.211509 6.988279 7.052817 33 H 2.976254 3.438076 3.798746 3.785155 3.358120 34 H 3.195451 3.618051 5.005455 5.883410 5.635557 35 H 2.775982 4.057844 5.024690 5.083470 4.129292 36 H 7.269021 8.279749 9.582072 10.022941 9.211947 37 H 8.250920 9.049056 10.423352 11.077737 10.443681 38 H 9.945141 10.505873 11.889739 12.729324 12.279515 39 H 8.033578 8.047124 9.327771 10.472609 10.469519 40 H 5.803682 6.023026 7.369077 8.387131 8.236904 41 H 2.146854 1.082931 2.149725 3.407372 3.871891 42 H 3.911623 3.407515 2.149308 1.084760 2.165710 43 H 3.413028 3.873445 3.384819 2.165714 1.084928 44 H 2.737309 3.980200 4.909771 4.955475 4.021155 45 H 3.454593 4.470716 5.688255 6.106837 5.408452 46 H 3.325733 3.670430 4.777939 5.494452 5.270232 47 H 4.016301 4.745182 5.684711 6.022456 5.465807 48 H 2.671826 3.206147 3.973636 4.302096 3.913825 31 32 33 34 35 31 C 0.000000 32 H 6.365574 0.000000 33 H 2.918881 4.165648 0.000000 34 H 4.430403 4.935555 4.880449 0.000000 35 H 2.849356 7.101773 4.726705 3.480402 0.000000 36 H 7.839685 8.660615 8.493206 5.142883 5.218742 37 H 9.064738 8.193791 9.139419 5.525214 6.805680 38 H 10.938290 8.863625 10.723906 6.907533 8.927903 39 H 9.336900 7.093005 9.276099 4.925185 8.056891 40 H 7.045972 6.259793 7.395835 2.657199 5.600892 41 H 3.370695 5.081729 4.026044 3.181803 4.534044 42 H 3.392111 7.746358 4.548900 6.939005 6.093969 43 H 2.137443 7.852283 3.893882 6.555387 4.603051 44 H 2.786729 5.169252 2.716554 3.623598 2.569879 45 H 4.091316 4.603223 3.806414 2.529420 3.052536 46 H 4.270931 7.285341 6.107424 2.636599 3.064218 47 H 4.461684 8.514722 6.726917 3.876905 2.520061 48 H 3.103885 7.765483 5.586695 3.738097 2.485337 36 37 38 39 40 36 H 0.000000 37 H 2.326660 0.000000 38 H 4.727151 2.463684 0.000000 39 H 6.300903 4.964022 4.307154 0.000000 40 H 4.753441 4.301813 4.962953 2.479226 0.000000 41 H 8.165066 8.704188 9.955672 7.187980 5.324092 42 H 11.092976 12.162222 13.798486 11.445318 9.408043 43 H 9.734219 11.098080 13.038250 11.440442 9.164288 44 H 5.962704 6.971436 8.911509 8.186804 6.017511 45 H 4.750889 5.377822 7.183967 6.556569 4.507751 46 H 5.816030 6.880786 8.453498 6.350517 4.006636 47 H 5.442226 7.038582 8.937708 7.567297 5.164366 48 H 6.736469 8.123699 9.926367 8.048053 5.660792 41 42 43 44 45 41 H 0.000000 42 H 4.292834 0.000000 43 H 4.956343 2.524772 0.000000 44 H 4.470301 5.952119 4.496029 0.000000 45 H 4.547678 7.162080 6.058776 1.772703 0.000000 46 H 3.496392 6.459757 6.111406 4.753660 4.396282 47 H 4.899745 6.948382 6.056094 4.915052 4.842769 48 H 3.551477 5.208550 4.619547 4.419482 4.745114 46 47 48 46 H 0.000000 47 H 1.776728 0.000000 48 H 1.773901 1.773609 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327467 0.0747242 0.0665817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3140.4412292799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3140.3865677529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.040613 -0.015226 0.019712 Rot= 0.999999 0.000602 0.000458 -0.000759 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2244 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2244 851. Error on total polarization charges = 0.00932 SCF Done: E(RAPFD) = -1794.26067865 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000947860 -0.000459996 -0.000494689 2 9 0.000057970 -0.000585105 -0.000076280 3 9 0.000783023 -0.000255186 -0.000410243 4 8 0.003004497 0.002633515 -0.003851081 5 7 0.002505157 0.000548553 0.000920799 6 7 -0.000407215 -0.001127048 0.001102755 7 7 0.000652057 0.001194281 -0.000640356 8 7 -0.001411546 -0.001331491 0.001609044 9 7 -0.000107126 -0.000164829 0.000159021 10 6 -0.002269755 -0.000016856 -0.001265141 11 6 -0.000006891 -0.000268018 0.000519362 12 6 -0.000314886 -0.000050178 -0.000432491 13 6 0.000016926 0.000129824 0.000112500 14 6 0.000378437 0.000024339 -0.000593571 15 6 -0.000254229 -0.000028095 -0.000106188 16 6 -0.002644833 0.001144563 0.000173415 17 6 0.000450351 0.000020087 -0.000219583 18 6 0.000178479 -0.000267597 0.000866224 19 6 0.000371211 0.000271731 -0.000240382 20 6 0.000174362 -0.000087775 -0.000014235 21 6 -0.000122147 0.000086341 -0.000277039 22 6 0.000371904 -0.000193313 0.000057713 23 6 -0.000496179 0.000024372 0.000081543 24 6 0.000322801 -0.000182074 0.000205068 25 6 -0.000409879 0.000264389 0.000076068 26 6 -0.000099317 -0.000502403 0.000184379 27 6 -0.000106979 -0.000180900 0.000159945 28 6 -0.001235608 0.000435368 0.000818966 29 6 0.000462066 -0.000121440 -0.000263539 30 6 -0.000094464 -0.000036558 0.000139728 31 6 -0.000523041 -0.000098545 0.000194630 32 1 -0.000207767 -0.000057926 -0.000075026 33 1 0.000329184 0.000179292 -0.000006336 34 1 -0.000514538 -0.001307220 0.001956726 35 1 -0.000134694 0.000222586 -0.000191861 36 1 -0.000000788 0.000054044 -0.000099818 37 1 0.000017198 -0.000054463 -0.000014724 38 1 0.000000080 -0.000000160 -0.000076726 39 1 -0.000089311 0.000028792 0.000035853 40 1 0.000092958 -0.000183729 0.000091810 41 1 0.000037467 -0.000076428 0.000070897 42 1 -0.000105968 0.000032114 0.000040693 43 1 0.000032383 0.000007167 -0.000037930 44 1 0.000339429 0.000320133 -0.000018618 45 1 0.000185092 0.000080916 -0.000211378 46 1 -0.000046611 0.000009192 -0.000015083 47 1 -0.000077331 -0.000102982 -0.000022044 48 1 -0.000029791 0.000028718 0.000077221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851081 RMS 0.000748772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003870385 RMS 0.000706820 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.05D-04 DEPred=-3.43D-04 R= 3.07D-01 Trust test= 3.07D-01 RLast= 2.15D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00216 0.00267 0.00331 0.00539 0.00780 Eigenvalues --- 0.01123 0.01204 0.01289 0.01375 0.01495 Eigenvalues --- 0.01691 0.01704 0.01722 0.01753 0.01802 Eigenvalues --- 0.02007 0.02061 0.02067 0.02127 0.02135 Eigenvalues --- 0.02164 0.02168 0.02170 0.02178 0.02198 Eigenvalues --- 0.02202 0.02204 0.02208 0.02218 0.02226 Eigenvalues --- 0.02232 0.02244 0.02245 0.02272 0.02363 Eigenvalues --- 0.02461 0.02515 0.02548 0.04356 0.04504 Eigenvalues --- 0.04673 0.05273 0.05407 0.05588 0.05639 Eigenvalues --- 0.05818 0.06647 0.07373 0.09374 0.12593 Eigenvalues --- 0.15318 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16331 Eigenvalues --- 0.17206 0.17412 0.19214 0.21973 0.22080 Eigenvalues --- 0.22381 0.22847 0.23363 0.23497 0.23641 Eigenvalues --- 0.23818 0.24184 0.24513 0.24675 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26098 0.27222 0.29159 0.29795 Eigenvalues --- 0.30754 0.31375 0.33109 0.34244 0.34414 Eigenvalues --- 0.34449 0.34562 0.34589 0.34620 0.35277 Eigenvalues --- 0.35349 0.35360 0.35390 0.35420 0.35434 Eigenvalues --- 0.35620 0.35729 0.35872 0.35892 0.36079 Eigenvalues --- 0.37186 0.39189 0.40999 0.41564 0.42323 Eigenvalues --- 0.42951 0.43020 0.44576 0.45334 0.45592 Eigenvalues --- 0.46555 0.46663 0.46852 0.46938 0.47496 Eigenvalues --- 0.47742 0.47869 0.48039 0.49156 0.51646 Eigenvalues --- 0.52309 0.53430 0.54297 0.56146 0.59005 Eigenvalues --- 0.61868 0.64119 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.02353306D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92823 0.07177 Iteration 1 RMS(Cart)= 0.06965762 RMS(Int)= 0.00074005 Iteration 2 RMS(Cart)= 0.00142370 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28482 -0.00090 0.00011 -0.00261 -0.00250 3.28232 R2 3.24148 0.00009 0.00017 -0.00154 -0.00137 3.24011 R3 2.56335 -0.00024 0.00020 -0.00217 -0.00197 2.56138 R4 2.54020 0.00092 -0.00039 0.00460 0.00421 2.54441 R5 2.65166 0.00083 -0.00034 0.00423 0.00389 2.65555 R6 1.84489 0.00239 -0.00019 0.00441 0.00422 1.84911 R7 2.55111 -0.00106 -0.00018 0.00056 0.00038 2.55149 R8 2.54271 0.00029 0.00035 -0.00298 -0.00264 2.54008 R9 2.72304 0.00074 -0.00038 0.00466 0.00428 2.72732 R10 2.49690 -0.00002 -0.00004 0.00035 0.00031 2.49721 R11 2.56674 0.00001 -0.00005 0.00048 0.00043 2.56717 R12 2.49693 -0.00074 -0.00048 0.00389 0.00341 2.50034 R13 2.46237 0.00129 -0.00008 0.00194 0.00186 2.46423 R14 2.60047 0.00029 -0.00006 0.00097 0.00090 2.60137 R15 2.19807 0.00009 -0.00008 0.00078 0.00070 2.19877 R16 2.04418 -0.00022 -0.00008 0.00043 0.00035 2.04452 R17 2.04230 -0.00012 0.00003 -0.00049 -0.00046 2.04184 R18 2.93825 0.00053 0.00001 0.00104 0.00105 2.93930 R19 2.06080 -0.00006 0.00013 -0.00130 -0.00118 2.05963 R20 2.06204 -0.00025 0.00006 -0.00102 -0.00096 2.06109 R21 2.95159 0.00269 0.00023 0.00358 0.00381 2.95540 R22 2.87477 -0.00131 -0.00016 -0.00098 -0.00113 2.87364 R23 2.89659 0.00011 0.00000 0.00016 0.00017 2.89676 R24 2.83684 0.00233 0.00004 0.00374 0.00378 2.84062 R25 2.06572 0.00028 0.00010 -0.00050 -0.00040 2.06532 R26 2.06417 -0.00005 -0.00004 0.00030 0.00026 2.06443 R27 2.06521 0.00012 0.00007 -0.00045 -0.00038 2.06483 R28 2.06594 -0.00007 -0.00001 -0.00000 -0.00002 2.06592 R29 2.59193 -0.00063 -0.00003 -0.00048 -0.00051 2.59142 R30 2.04296 -0.00009 -0.00004 0.00022 0.00018 2.04315 R31 2.77174 0.00021 0.00002 0.00011 0.00014 2.77188 R32 2.70040 0.00009 0.00015 -0.00127 -0.00112 2.69928 R33 2.65164 -0.00013 -0.00016 0.00138 0.00121 2.65285 R34 2.65148 -0.00013 -0.00019 0.00159 0.00141 2.65289 R35 2.61839 0.00022 0.00002 0.00008 0.00010 2.61848 R36 2.05144 -0.00004 0.00005 -0.00053 -0.00048 2.05096 R37 2.65179 -0.00031 -0.00016 0.00108 0.00093 2.65272 R38 2.05079 -0.00008 0.00001 -0.00022 -0.00021 2.05058 R39 2.64970 -0.00018 -0.00013 0.00098 0.00086 2.65056 R40 2.61977 0.00025 0.00004 -0.00006 -0.00002 2.61975 R41 2.05107 -0.00010 -0.00001 -0.00010 -0.00010 2.05097 R42 2.04988 -0.00008 0.00000 -0.00016 -0.00016 2.04972 R43 2.63643 -0.00053 -0.00010 0.00022 0.00012 2.63656 R44 2.63901 -0.00029 -0.00002 -0.00015 -0.00018 2.63884 R45 2.62269 -0.00024 0.00001 -0.00043 -0.00041 2.62228 R46 2.04644 0.00010 0.00001 0.00008 0.00009 2.04653 R47 2.62347 -0.00008 0.00002 -0.00024 -0.00022 2.62325 R48 2.62970 0.00022 0.00002 0.00007 0.00010 2.62980 R49 2.04990 -0.00004 -0.00001 0.00005 0.00004 2.04994 R50 2.62013 -0.00003 -0.00004 0.00037 0.00033 2.62046 R51 2.05022 -0.00000 0.00002 -0.00016 -0.00014 2.05007 A1 1.56322 0.00087 -0.00004 0.00224 0.00220 1.56542 A2 1.85178 0.00016 0.00062 -0.00530 -0.00468 1.84710 A3 1.91276 0.00085 0.00020 0.00009 0.00028 1.91305 A4 2.10744 -0.00045 -0.00049 0.00382 0.00332 2.11076 A5 2.25739 -0.00039 0.00027 -0.00326 -0.00300 2.25439 A6 1.79046 -0.00159 -0.00057 0.00148 0.00091 1.79137 A7 1.78823 -0.00140 -0.00036 0.00004 -0.00032 1.78791 A8 1.96039 0.00120 0.00023 0.00083 0.00106 1.96145 A9 2.00623 0.00181 0.00064 -0.00154 -0.00090 2.00532 A10 2.12421 -0.00097 -0.00032 0.00051 0.00020 2.12440 A11 2.15273 -0.00085 -0.00033 0.00102 0.00069 2.15342 A12 1.92704 0.00032 0.00008 -0.00004 0.00004 1.92707 A13 2.14223 0.00020 0.00010 -0.00004 0.00006 2.14229 A14 2.21390 -0.00052 -0.00018 0.00004 -0.00014 2.21375 A15 1.93852 0.00124 0.00019 0.00151 0.00170 1.94021 A16 1.90927 -0.00060 0.00025 -0.00338 -0.00313 1.90614 A17 1.86469 -0.00053 -0.00045 0.00130 0.00085 1.86554 A18 1.93266 0.00008 -0.00015 0.00360 0.00345 1.93610 A19 1.92010 -0.00046 -0.00005 -0.00154 -0.00159 1.91851 A20 1.89695 0.00023 0.00021 -0.00168 -0.00146 1.89548 A21 1.91902 -0.00089 0.00018 -0.00102 -0.00085 1.91817 A22 1.92119 0.00268 0.00055 0.00955 0.01011 1.93130 A23 1.87545 -0.00100 -0.00049 -0.00195 -0.00243 1.87303 A24 1.91037 -0.00022 0.00032 -0.00175 -0.00144 1.90893 A25 1.90060 0.00142 -0.00012 0.00119 0.00106 1.90166 A26 1.93686 -0.00203 -0.00047 -0.00609 -0.00656 1.93031 A27 1.93722 -0.00097 -0.00007 0.00224 0.00211 1.93933 A28 1.90432 0.00387 0.00077 0.01245 0.01320 1.91752 A29 1.89547 -0.00124 -0.00038 -0.00561 -0.00596 1.88951 A30 1.91629 -0.00138 -0.00006 0.00134 0.00122 1.91751 A31 1.91218 0.00082 -0.00004 -0.00424 -0.00429 1.90789 A32 1.89780 -0.00110 -0.00023 -0.00639 -0.00659 1.89121 A33 1.91960 0.00003 -0.00023 0.00233 0.00210 1.92170 A34 1.92980 0.00009 0.00027 -0.00228 -0.00200 1.92780 A35 1.92812 -0.00009 -0.00007 0.00032 0.00025 1.92836 A36 1.89885 -0.00004 0.00008 -0.00085 -0.00077 1.89809 A37 1.89393 0.00003 -0.00015 0.00152 0.00137 1.89529 A38 1.89277 -0.00001 0.00010 -0.00105 -0.00095 1.89182 A39 1.98261 -0.00144 -0.00011 -0.00199 -0.00213 1.98048 A40 2.15110 -0.00126 -0.00029 -0.00015 -0.00048 2.15062 A41 2.14941 0.00271 0.00040 0.00231 0.00268 2.15208 A42 1.92603 0.00014 0.00007 -0.00056 -0.00051 1.92552 A43 2.11041 -0.00013 0.00011 -0.00136 -0.00124 2.10917 A44 2.24643 -0.00001 -0.00019 0.00190 0.00172 2.24815 A45 1.99243 -0.00077 -0.00014 -0.00049 -0.00064 1.99179 A46 2.08219 0.00064 0.00007 0.00082 0.00090 2.08309 A47 2.20851 0.00013 0.00007 -0.00031 -0.00024 2.20826 A48 2.11625 -0.00022 0.00009 -0.00131 -0.00122 2.11502 A49 2.08849 0.00039 0.00005 0.00041 0.00046 2.08895 A50 2.07845 -0.00018 -0.00014 0.00090 0.00076 2.07921 A51 2.10671 0.00009 0.00008 -0.00055 -0.00047 2.10624 A52 2.09759 -0.00004 -0.00018 0.00164 0.00146 2.09905 A53 2.07871 -0.00005 0.00010 -0.00105 -0.00096 2.07775 A54 2.08891 0.00003 0.00015 -0.00138 -0.00123 2.08768 A55 2.10230 -0.00002 0.00018 -0.00176 -0.00158 2.10072 A56 2.09193 -0.00001 -0.00033 0.00314 0.00281 2.09474 A57 2.09211 0.00011 0.00011 -0.00081 -0.00070 2.09141 A58 2.09435 -0.00008 0.00021 -0.00214 -0.00193 2.09242 A59 2.09672 -0.00003 -0.00032 0.00295 0.00263 2.09935 A60 2.08877 -0.00000 0.00024 -0.00230 -0.00206 2.08671 A61 2.09215 0.00000 -0.00032 0.00307 0.00275 2.09490 A62 2.10226 0.00000 0.00008 -0.00078 -0.00070 2.10156 A63 2.10674 0.00009 -0.00002 0.00041 0.00039 2.10713 A64 2.08153 0.00013 -0.00018 0.00226 0.00207 2.08360 A65 2.09489 -0.00022 0.00020 -0.00267 -0.00247 2.09242 A66 2.10050 -0.00005 -0.00019 0.00183 0.00163 2.10213 A67 2.13662 -0.00042 0.00003 -0.00112 -0.00110 2.13551 A68 2.04530 0.00047 0.00015 -0.00036 -0.00022 2.04508 A69 2.09490 -0.00029 -0.00001 -0.00072 -0.00074 2.09416 A70 2.08638 0.00010 -0.00014 0.00155 0.00142 2.08780 A71 2.10188 0.00019 0.00015 -0.00082 -0.00067 2.10121 A72 2.07229 -0.00020 0.00015 -0.00188 -0.00173 2.07056 A73 2.07720 -0.00002 -0.00003 0.00022 0.00019 2.07739 A74 2.13369 0.00022 -0.00012 0.00166 0.00154 2.13523 A75 2.06468 -0.00011 0.00011 -0.00117 -0.00106 2.06362 A76 2.09806 0.00017 -0.00022 0.00256 0.00234 2.10040 A77 2.12044 -0.00006 0.00011 -0.00139 -0.00128 2.11916 A78 2.08200 -0.00011 -0.00002 -0.00000 -0.00002 2.08198 A79 2.12021 0.00001 0.00013 -0.00135 -0.00122 2.11899 A80 2.08098 0.00011 -0.00011 0.00135 0.00124 2.08222 A81 2.08365 -0.00026 0.00012 -0.00167 -0.00156 2.08208 A82 2.05367 0.00044 -0.00001 0.00114 0.00113 2.05480 A83 2.14580 -0.00018 -0.00010 0.00059 0.00048 2.14627 A84 3.14482 -0.00034 -0.00037 -0.00757 -0.00794 3.13688 A85 3.13782 0.00032 0.00050 0.00587 0.00637 3.14419 D1 -0.00353 0.00026 0.00020 0.00840 0.00858 0.00505 D2 -3.13238 -0.00029 -0.00060 -0.00676 -0.00733 -3.13971 D3 0.01000 -0.00018 -0.00012 -0.00604 -0.00616 0.00385 D4 -3.10714 -0.00007 0.00018 -0.00520 -0.00503 -3.11217 D5 1.23671 0.00025 -0.00340 0.04242 0.03902 1.27573 D6 -0.86922 -0.00062 -0.00428 0.03914 0.03486 -0.83436 D7 -2.98035 0.00089 -0.00373 0.04215 0.03841 -2.94193 D8 0.01035 -0.00000 0.00014 -0.00199 -0.00185 0.00850 D9 3.04863 0.00009 -0.00004 0.00374 0.00372 3.05235 D10 -0.01161 -0.00007 -0.00025 0.00168 0.00142 -0.01019 D11 3.13681 0.00005 -0.00053 0.00693 0.00639 -3.13998 D12 -3.03836 -0.00018 0.00001 -0.00527 -0.00525 -3.04361 D13 0.11007 -0.00006 -0.00027 -0.00002 -0.00028 0.10979 D14 -1.58062 0.00027 -0.00048 0.01015 0.00967 -1.57095 D15 2.56393 -0.00025 -0.00058 0.00691 0.00633 2.57027 D16 0.51353 0.00009 -0.00072 0.00995 0.00923 0.52276 D17 1.43502 0.00046 -0.00072 0.01748 0.01676 1.45179 D18 -0.70361 -0.00006 -0.00082 0.01425 0.01343 -0.69018 D19 -2.75401 0.00028 -0.00096 0.01729 0.01633 -2.73768 D20 -0.00611 0.00006 0.00000 0.00176 0.00176 -0.00435 D21 3.12796 0.00001 -0.00001 0.00044 0.00043 3.12838 D22 -0.00053 -0.00009 -0.00015 -0.00080 -0.00095 -0.00148 D23 -3.13446 -0.00004 -0.00013 0.00054 0.00041 -3.13405 D24 0.00724 0.00009 0.00023 -0.00054 -0.00031 0.00693 D25 -3.14154 -0.00004 0.00052 -0.00606 -0.00553 3.13611 D26 -0.00405 -0.00025 -0.00022 -0.00829 -0.00851 -0.01256 D27 3.12481 0.00026 0.00057 0.00683 0.00740 3.13221 D28 0.01218 0.00010 0.00013 0.00352 0.00365 0.01583 D29 -3.13993 0.00009 -0.00004 0.00459 0.00455 -3.13538 D30 0.94363 -0.00139 -0.00447 0.00649 0.00202 0.94565 D31 3.05607 0.00123 -0.00347 0.01656 0.01308 3.06915 D32 -1.10693 -0.00051 -0.00391 0.00874 0.00482 -1.10210 D33 3.06867 -0.00124 -0.00413 0.00570 0.00158 3.07025 D34 -1.10208 0.00137 -0.00312 0.01576 0.01264 -1.08943 D35 1.01812 -0.00037 -0.00357 0.00795 0.00438 1.02250 D36 -1.11726 -0.00121 -0.00399 0.00492 0.00093 -1.11633 D37 0.99518 0.00141 -0.00299 0.01498 0.01199 1.00717 D38 3.11537 -0.00033 -0.00343 0.00717 0.00373 3.11910 D39 -1.04092 0.00051 0.00146 0.04036 0.04181 -0.99910 D40 1.07305 0.00072 0.00185 0.05164 0.05352 1.12658 D41 3.13915 0.00089 0.00180 0.04783 0.04963 -3.09440 D42 3.13114 0.00006 0.00068 0.03671 0.03737 -3.11467 D43 -1.03807 0.00027 0.00107 0.04799 0.04908 -0.98899 D44 1.02803 0.00043 0.00102 0.04418 0.04519 1.07322 D45 1.03297 -0.00029 0.00091 0.04021 0.04110 1.07407 D46 -3.13624 -0.00008 0.00130 0.05149 0.05281 -3.08343 D47 -1.07014 0.00008 0.00125 0.04768 0.04891 -1.02123 D48 -0.02800 0.00045 -0.00151 -0.02126 -0.02277 -0.05077 D49 -3.12641 0.00024 -0.00126 -0.03125 -0.03251 3.12427 D50 2.04998 -0.00039 -0.00164 -0.02293 -0.02457 2.02541 D51 -1.04843 -0.00060 -0.00139 -0.03292 -0.03431 -1.08274 D52 -2.12924 -0.00100 -0.00161 -0.02812 -0.02973 -2.15898 D53 1.05553 -0.00121 -0.00136 -0.03811 -0.03947 1.01606 D54 0.99893 0.00163 -0.00006 0.01285 0.01279 1.01172 D55 3.09641 0.00165 0.00007 0.01185 0.01191 3.10832 D56 -1.09136 0.00163 0.00032 0.00927 0.00959 -1.08177 D57 -1.10798 -0.00168 -0.00094 -0.00506 -0.00599 -1.11397 D58 0.98950 -0.00166 -0.00081 -0.00606 -0.00687 0.98263 D59 3.08491 -0.00167 -0.00056 -0.00864 -0.00919 3.07572 D60 3.09212 0.00001 -0.00060 0.00455 0.00395 3.09607 D61 -1.09358 0.00003 -0.00047 0.00354 0.00307 -1.09052 D62 1.00183 0.00002 -0.00022 0.00097 0.00075 1.00258 D63 2.36295 -0.00007 -0.00171 0.00356 0.00183 2.36478 D64 -0.76469 -0.00064 -0.00258 -0.01300 -0.01560 -0.78029 D65 -1.79355 0.00033 -0.00134 0.01513 0.01381 -1.77975 D66 1.36199 -0.00024 -0.00221 -0.00143 -0.00363 1.35836 D67 0.29831 -0.00017 -0.00156 0.00686 0.00532 0.30363 D68 -2.82933 -0.00073 -0.00243 -0.00969 -0.01212 -2.84145 D69 -0.01458 0.00010 0.00002 0.00286 0.00288 -0.01170 D70 3.13843 0.00011 0.00020 0.00168 0.00189 3.14032 D71 3.10013 -0.00002 -0.00030 0.00188 0.00158 3.10171 D72 -0.03004 -0.00002 -0.00011 0.00070 0.00059 -0.02946 D73 2.85005 -0.00003 -0.00009 -0.00070 -0.00079 2.84926 D74 -0.28934 -0.00005 -0.00021 -0.00002 -0.00023 -0.28957 D75 -0.30349 -0.00004 -0.00028 0.00052 0.00024 -0.30325 D76 2.84031 -0.00006 -0.00040 0.00120 0.00079 2.84110 D77 3.13118 0.00002 -0.00018 0.00238 0.00220 3.13338 D78 -0.03097 0.00002 -0.00042 0.00447 0.00405 -0.02692 D79 -0.01261 0.00004 -0.00006 0.00171 0.00164 -0.01096 D80 3.10843 0.00004 -0.00030 0.00380 0.00350 3.11193 D81 -3.13476 -0.00002 0.00020 -0.00240 -0.00221 -3.13696 D82 -0.00090 -0.00006 0.00029 -0.00423 -0.00394 -0.00484 D83 0.00899 -0.00004 0.00008 -0.00174 -0.00166 0.00733 D84 -3.14034 -0.00007 0.00017 -0.00357 -0.00340 3.13945 D85 0.00732 -0.00001 -0.00002 -0.00006 -0.00008 0.00724 D86 3.13870 -0.00002 -0.00010 0.00043 0.00033 3.13903 D87 -3.11394 -0.00000 0.00022 -0.00216 -0.00195 -3.11588 D88 0.01744 -0.00001 0.00014 -0.00167 -0.00153 0.01591 D89 3.13997 -0.00003 0.00009 -0.00165 -0.00156 3.13840 D90 0.00169 -0.00002 0.00010 -0.00159 -0.00149 0.00019 D91 0.00853 -0.00002 0.00016 -0.00211 -0.00195 0.00657 D92 -3.12975 -0.00002 0.00017 -0.00205 -0.00188 -3.13163 D93 3.13966 0.00004 -0.00007 0.00162 0.00155 3.14121 D94 0.00170 0.00003 -0.00018 0.00264 0.00245 0.00416 D95 -0.00525 0.00003 -0.00008 0.00156 0.00148 -0.00377 D96 3.13998 0.00003 -0.00019 0.00258 0.00239 -3.14082 D97 -0.00017 0.00000 -0.00001 0.00012 0.00011 -0.00006 D98 -3.13396 0.00004 -0.00010 0.00193 0.00183 -3.13213 D99 3.13777 0.00000 0.00010 -0.00090 -0.00079 3.13698 D100 0.00397 0.00004 0.00001 0.00092 0.00093 0.00491 D101 -3.10126 0.00001 0.00024 -0.00328 -0.00306 -3.10431 D102 0.03246 -0.00008 -0.00026 -0.00101 -0.00128 0.03118 D103 -0.00064 0.00019 -0.00001 0.00617 0.00617 0.00552 D104 3.13308 0.00011 -0.00050 0.00844 0.00794 3.14102 D105 -0.03011 -0.00020 -0.00035 -0.00031 -0.00066 -0.03077 D106 3.09838 0.00004 -0.00024 0.00451 0.00426 3.10264 D107 -3.12981 -0.00039 -0.00009 -0.01005 -0.01014 -3.13995 D108 -0.00132 -0.00015 0.00002 -0.00523 -0.00522 -0.00654 D109 3.14042 -0.00008 0.00007 -0.00303 -0.00296 3.13746 D110 0.00221 -0.00010 0.00000 -0.00311 -0.00311 -0.00089 D111 0.00677 0.00001 0.00058 -0.00534 -0.00476 0.00201 D112 -3.13143 -0.00001 0.00050 -0.00541 -0.00491 -3.13634 D113 -3.13997 -0.00006 -0.00008 -0.00136 -0.00144 -3.14141 D114 0.00024 0.00002 -0.00012 0.00157 0.00144 0.00168 D115 -0.00178 -0.00004 -0.00001 -0.00129 -0.00130 -0.00307 D116 3.13843 0.00004 -0.00005 0.00164 0.00159 3.14002 D117 -0.00018 0.00009 0.00002 0.00234 0.00236 0.00217 D118 3.14079 0.00012 0.00005 0.00313 0.00319 -3.13921 D119 -3.14038 0.00000 0.00006 -0.00063 -0.00056 -3.14094 D120 0.00060 0.00004 0.00010 0.00016 0.00027 0.00086 D121 3.13045 0.00025 0.00009 0.00569 0.00578 3.13624 D122 0.00175 0.00001 -0.00002 0.00097 0.00095 0.00270 D123 -0.01053 0.00021 0.00005 0.00492 0.00497 -0.00556 D124 -3.13923 -0.00003 -0.00006 0.00020 0.00014 -3.13910 Item Value Threshold Converged? Maximum Force 0.003870 0.000002 NO RMS Force 0.000707 0.000001 NO Maximum Displacement 0.272270 0.000006 NO RMS Displacement 0.069474 0.000004 NO Predicted change in Energy=-3.116936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003374 7.922899 6.652510 2 9 0 -2.040453 10.772467 2.886140 3 9 0 2.401779 9.615810 -0.011566 4 8 0 1.072596 8.339801 4.421031 5 7 0 1.135877 11.083653 5.107113 6 7 0 2.173518 10.774412 5.913769 7 7 0 2.761869 12.401811 4.461642 8 7 0 -0.521607 7.349652 6.468168 9 7 0 3.786635 4.383530 12.003147 10 6 0 3.121971 11.591703 5.490983 11 6 0 1.505595 12.047072 4.245792 12 6 0 -0.095296 10.332489 5.160937 13 6 0 -0.063082 9.129991 4.174907 14 6 0 -1.369149 8.286266 4.342810 15 6 0 -1.361822 7.066554 3.414357 16 6 0 -1.508824 7.839925 5.771396 17 6 0 -2.218931 7.263220 8.027027 18 6 0 -0.896523 7.025755 7.752506 19 6 0 2.994172 4.834593 11.280398 20 6 0 0.099739 6.467946 8.673296 21 6 0 -0.122987 6.446563 10.059180 22 6 0 0.821145 5.908261 10.918742 23 6 0 2.016061 5.387048 10.398121 24 6 0 2.255025 5.410241 9.016207 25 6 0 1.300887 5.947602 8.166076 26 6 0 0.053004 9.659204 2.754034 27 6 0 1.182204 9.377133 1.984657 28 6 0 1.298361 9.901562 0.705182 29 6 0 0.320761 10.710889 0.142791 30 6 0 -0.812762 10.995867 0.898139 31 6 0 -0.926385 10.469552 2.176020 32 1 0 4.103222 11.608301 5.946410 33 1 0 0.835425 12.455875 3.503348 34 1 0 0.891222 7.864807 5.257067 35 1 0 -2.222373 8.923174 4.096181 36 1 0 -2.767775 7.067156 8.937682 37 1 0 -1.032875 6.868820 10.473576 38 1 0 0.644729 5.896529 11.989363 39 1 0 3.180011 5.005475 8.618091 40 1 0 1.476358 5.960237 7.095774 41 1 0 1.966737 8.752952 2.394229 42 1 0 0.445666 11.104767 -0.860208 43 1 0 -1.609388 11.620763 0.508528 44 1 0 -0.930526 10.996341 4.938246 45 1 0 -0.201437 9.971057 6.184501 46 1 0 -0.487628 6.444146 3.618909 47 1 0 -2.262838 6.466942 3.564520 48 1 0 -1.327890 7.382201 2.368228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820041 0.000000 3 F 8.745944 5.428443 0.000000 4 O 4.665495 4.238494 4.800296 0.000000 5 N 5.432497 3.888269 5.473386 2.829035 0.000000 6 N 5.956264 5.188843 6.041859 3.060658 1.350193 7 N 7.622243 5.310299 5.282146 4.399456 2.190439 8 N 2.553775 5.182035 7.461140 2.777166 4.306099 9 N 9.341343 12.565560 13.177554 8.972546 9.973638 10 C 7.233887 5.840118 5.890745 3.989938 2.085675 11 C 6.567489 4.005962 4.983902 3.736583 1.344152 12 C 4.060522 3.025214 5.788247 2.425333 1.443236 13 C 4.030001 2.875525 4.882430 1.405256 2.474531 14 C 2.852620 2.958671 5.911699 2.443584 3.832060 15 C 3.730102 3.804385 5.692130 2.925909 5.024043 16 C 1.736931 4.148148 7.203418 2.955857 4.237627 17 C 1.714592 6.226989 9.565805 4.999639 5.863134 18 C 2.540410 6.247234 8.824284 4.086915 5.253121 19 C 8.180803 11.448553 12.276784 7.939135 8.978500 20 C 3.978665 7.523330 9.520255 4.746794 5.924186 21 C 4.699106 8.593172 10.855344 6.066506 6.900022 22 C 6.073422 9.816921 11.649719 6.942324 7.788374 23 C 6.756840 10.093954 11.242455 6.733089 7.824372 24 C 6.288981 9.207731 9.960373 5.576388 6.980051 25 C 4.971855 7.894403 9.030036 4.449730 5.980259 26 C 5.249220 2.374736 3.628660 2.357811 2.956122 27 C 6.436048 3.625624 2.351433 2.650281 3.558665 28 C 7.602022 4.082002 1.346445 4.037028 4.560783 29 C 7.822992 3.620095 2.356621 4.948802 5.044587 30 C 6.881475 2.347186 3.614609 4.797920 4.639005 31 C 5.553223 1.355425 4.073216 3.683997 3.636118 32 H 8.036447 6.914377 6.508641 4.711110 3.128068 33 H 6.723204 3.389024 4.782683 4.223796 2.131977 34 H 4.137453 4.761355 5.753807 0.978506 3.231611 35 H 2.854002 2.217471 6.223835 3.361945 4.119162 36 H 2.451493 7.132986 10.644669 6.063680 6.785573 37 H 4.426567 8.592023 11.370181 6.574961 7.160114 38 H 6.774721 10.670223 12.686315 7.964440 8.632083 39 H 7.114009 9.662645 9.814877 5.759709 7.310930 40 H 4.910859 7.297023 8.045738 3.602721 5.506368 41 H 6.597269 4.514199 2.592611 2.253466 3.671817 42 H 8.857826 4.508474 2.600685 5.994127 6.007142 43 H 7.305197 2.560949 4.514399 5.767619 5.382560 44 H 4.084292 2.343757 6.124604 3.367078 2.075130 45 H 3.502119 3.860495 6.730096 2.719188 2.046227 46 H 4.209326 4.656456 5.620363 2.582869 5.135713 47 H 3.493406 4.364310 6.668014 3.919991 5.936740 48 H 4.631919 3.502840 4.956093 3.300505 5.222298 6 7 8 9 10 6 N 0.000000 7 N 2.259039 0.000000 8 N 4.393181 6.350723 0.000000 9 N 8.973631 11.055192 7.615433 0.000000 10 C 1.321467 1.358489 5.676755 9.736931 0.000000 11 C 2.201802 1.323123 5.578016 11.140448 2.090582 12 C 2.430960 3.596456 3.284496 9.862826 3.470642 13 C 3.275689 4.332133 2.939200 9.931292 4.235168 14 C 4.605352 5.832421 2.472391 10.024681 5.693362 15 C 5.700342 6.823973 3.179916 10.366897 6.700280 16 C 4.710746 6.384754 1.304016 8.878248 5.966467 17 C 6.007323 7.995340 2.306170 7.756866 7.327518 18 C 5.182522 7.288045 1.376588 6.854289 6.489273 19 C 8.047089 10.188827 6.468677 1.163539 8.899000 20 C 5.519166 7.748272 2.454804 5.387569 6.746398 21 C 6.417838 8.667168 3.724222 4.829106 7.607275 22 C 7.110422 9.360916 4.867052 3.506404 8.188766 23 C 7.011270 9.219811 5.073077 2.591928 7.987540 24 C 6.197265 8.359606 4.238337 3.510239 7.168631 25 C 5.397450 7.583806 2.858342 4.832017 6.506024 26 C 3.965375 4.216133 4.411235 11.283565 4.543568 27 C 4.286376 4.216572 5.207257 11.493011 4.578356 28 C 5.353237 4.743848 6.560224 12.817340 5.393146 29 C 6.061429 5.241250 7.212342 13.882211 6.101292 30 C 5.841529 5.239583 6.663699 13.718553 6.077118 31 C 4.865502 4.749833 5.321668 12.482975 5.351392 32 H 2.102426 2.152538 6.308515 9.433007 1.081916 33 H 3.229232 2.152310 6.058482 12.087968 3.150520 34 H 3.246743 4.971562 1.930863 8.124795 4.349795 35 H 5.104367 6.089101 3.315856 10.919554 6.134210 36 H 6.877802 8.892156 3.350161 7.717462 8.187818 37 H 6.806354 9.008742 4.066435 5.634175 8.024625 38 H 7.940012 10.171901 5.827135 3.487252 8.988920 39 H 6.450351 8.494510 4.880503 3.494770 7.291130 40 H 5.005942 7.077081 2.513211 5.648513 6.082500 41 H 4.064016 4.268560 4.975750 10.711452 4.356944 42 H 6.998669 5.947201 8.291055 14.893052 6.909221 43 H 6.651565 5.945169 7.412352 14.615775 6.871059 44 H 3.261286 3.979483 3.975703 10.765394 4.133124 45 H 2.521723 4.202141 2.656077 8.998990 3.761981 46 H 5.576674 6.838363 2.989878 9.633843 6.559818 47 H 6.614720 7.827846 3.498891 10.589956 7.679232 48 H 6.028086 6.804778 4.178596 11.312916 6.875520 11 12 13 14 15 11 C 0.000000 12 C 2.517963 0.000000 13 C 3.312874 1.555408 0.000000 14 C 4.734684 2.545400 1.563929 0.000000 15 C 5.806800 3.914201 2.554004 1.532899 0.000000 16 C 5.395765 2.929778 2.510621 1.503192 2.485024 17 C 7.145284 4.705817 4.792843 3.916913 4.695747 18 C 6.578818 4.276994 4.233396 3.665827 4.363222 19 C 10.184371 8.787461 8.847895 8.892848 9.264499 20 C 7.259881 5.225839 5.229579 4.921080 5.490987 21 C 8.234893 6.252517 6.467537 6.133050 6.787693 22 C 9.092950 7.318878 7.526002 7.327699 7.900809 23 C 9.081171 7.506218 7.553864 7.518770 7.937494 24 C 8.207682 6.679494 6.530570 6.576229 6.870639 25 C 7.253556 5.496128 5.283696 5.216877 5.560657 26 C 3.168167 2.503695 1.520665 2.536077 3.026481 27 C 3.513672 3.554359 2.531603 3.641466 3.722215 28 C 4.145127 4.688468 3.806290 4.791360 4.738509 29 C 4.474800 5.049562 4.347934 5.135635 5.178359 30 C 4.205543 4.373360 3.844571 4.417835 4.698119 31 C 3.561889 3.101488 2.556416 3.107693 3.647393 32 H 3.135647 4.457826 5.161233 6.599567 7.543571 33 H 1.080495 2.850019 3.509959 4.790666 5.820704 34 H 4.346433 2.659307 1.918974 2.474423 3.018112 35 H 4.866094 2.764839 2.170601 1.092918 2.156959 36 H 8.066913 5.662892 5.852749 4.955324 5.699459 37 H 8.487840 6.410943 6.762147 6.301470 7.069646 38 H 9.926388 8.176355 8.486578 8.260528 8.884028 39 H 8.456049 7.145392 6.875403 7.052409 7.207992 40 H 6.721073 5.032920 4.576973 4.591964 4.778288 41 H 3.806858 3.794943 2.726379 3.891388 3.868320 42 H 5.299303 6.094525 5.432398 6.189418 6.151917 43 H 4.883851 5.059351 4.694394 5.087072 5.407952 44 H 2.741937 1.089908 2.195087 2.809170 4.236919 45 H 3.313969 1.090680 2.182888 2.755702 4.178078 46 H 5.979859 4.201309 2.775453 2.166684 1.092451 47 H 6.767797 4.710546 3.507610 2.171257 1.092663 48 H 5.771907 4.245317 2.814001 2.172099 1.093238 16 17 18 19 20 16 C 0.000000 17 C 2.434073 0.000000 18 C 2.227685 1.371318 0.000000 19 C 7.723866 6.607503 5.690758 0.000000 20 C 3.590380 2.535026 1.466814 4.224046 0.000000 21 C 4.716682 3.031427 2.500913 3.715711 1.403830 22 C 5.971202 4.409080 3.771502 2.450634 2.423985 23 C 6.312528 5.203582 4.262369 1.428397 2.795649 24 C 5.531611 4.942498 3.760197 2.450361 2.425198 25 C 4.148476 3.760226 2.482350 3.715509 1.403847 26 C 3.854031 6.221485 5.728994 10.228696 6.724877 27 C 4.893264 7.248902 6.566442 10.503747 7.373804 28 C 6.147939 8.540586 7.921651 11.848424 8.758838 29 C 6.578070 8.972047 8.542233 12.873393 9.530001 30 C 5.847487 8.168905 7.921563 12.658806 9.043661 31 C 4.492315 6.795993 6.554221 11.402334 7.699375 32 H 6.762126 7.948479 7.018487 8.692787 7.063075 33 H 5.652127 7.533686 7.109232 11.100749 7.945117 34 H 2.454664 4.208044 3.182334 7.062939 3.774689 35 H 2.118708 4.266967 4.327446 9.774549 5.689493 36 H 3.493923 1.081186 2.215387 6.608531 2.941358 37 H 4.824943 2.747341 2.729001 4.583247 2.164376 38 H 6.861319 5.076269 4.647749 2.673990 3.408788 39 H 6.174379 5.881780 4.631295 2.674250 3.410270 40 H 3.768092 4.027426 2.682758 4.591504 2.154397 41 H 4.931369 7.174088 6.316059 9.765919 6.937839 42 H 7.645743 10.041937 9.623858 13.899794 10.606953 43 H 6.480943 8.711346 8.607989 13.538022 9.804900 44 H 3.315347 5.013656 4.866905 9.674362 5.959731 45 H 2.534096 3.846760 3.408311 7.909700 4.307736 46 H 2.761203 4.806225 4.194292 8.568081 5.088457 47 H 2.706275 4.533206 4.440531 9.478159 5.628620 48 H 3.438576 5.729757 5.413278 10.227282 6.529002 21 22 23 24 25 21 C 0.000000 22 C 1.385642 0.000000 23 C 2.411013 1.403757 0.000000 24 C 2.795836 2.433860 1.402615 0.000000 25 C 2.420789 2.794436 2.409922 1.386311 0.000000 26 C 7.982304 9.017875 8.974240 7.881459 6.680075 27 C 8.688480 9.590689 9.348930 8.144315 7.070058 28 C 10.072463 10.976839 10.716763 9.495278 8.443858 29 C 10.803524 11.808333 11.678575 10.515500 9.382038 30 C 10.251665 11.356315 11.389064 10.320541 9.098099 31 C 8.886737 10.014710 10.104098 9.083290 7.828764 32 H 7.837044 8.245397 7.929563 7.159290 6.695037 33 H 8.944792 9.892397 9.944854 9.058026 8.019682 34 H 5.108847 5.990621 5.816785 4.692119 3.507967 35 H 6.789578 8.056056 8.377527 7.522928 6.150726 36 H 2.939012 4.260044 5.276432 5.289617 4.289846 37 H 1.085321 2.135003 3.390775 3.880936 3.408760 38 H 2.148845 1.085122 2.161521 3.416019 3.879520 39 H 3.881143 3.416470 2.160760 1.085325 2.150123 40 H 3.402381 3.879058 3.394897 2.144034 1.084664 41 H 8.272717 9.059359 8.682974 7.423437 6.451943 42 H 11.885085 12.879764 12.724324 11.543178 10.430798 43 H 10.963424 12.120756 12.239573 11.219842 9.964562 44 H 6.897576 8.045075 8.364017 7.614592 6.394361 45 H 5.238449 6.321790 6.609466 5.903711 4.729885 46 H 6.450586 7.435565 7.303673 6.141818 4.911423 47 H 6.838127 7.994227 8.134695 7.158812 5.843301 48 H 7.840787 8.938800 8.924228 7.805225 6.525610 26 27 28 29 30 26 C 0.000000 27 C 1.395205 0.000000 28 C 2.409864 1.387650 0.000000 29 C 2.827777 2.431760 1.388162 0.000000 30 C 2.445520 2.789393 2.385703 1.391631 0.000000 31 C 1.396412 2.382466 2.726806 2.397423 1.386686 32 H 5.513122 5.404253 6.184713 6.985295 7.072978 33 H 2.999171 3.450411 3.816878 3.821413 3.411050 34 H 3.191809 3.616694 5.003378 5.880597 5.630929 35 H 2.742342 4.031843 4.985147 5.029189 4.063316 36 H 7.274133 8.323634 9.609442 10.008294 9.159209 37 H 8.279898 9.124690 10.490649 11.104906 10.429285 38 H 9.989954 10.606491 11.991675 12.791571 12.294015 39 H 8.113109 8.191769 9.493493 10.609324 10.555790 40 H 5.878690 6.155097 7.510352 8.499886 8.307125 41 H 2.147819 1.082979 2.149165 3.407597 3.872282 42 H 3.912362 3.408880 2.150636 1.084780 2.165013 43 H 3.413730 3.873734 3.383686 2.164974 1.084852 44 H 2.743365 3.976073 4.907679 4.964231 4.041824 45 H 3.453997 4.461603 5.681299 6.109198 5.419371 46 H 3.372964 3.749871 4.861408 5.562551 5.312859 47 H 4.026232 4.778440 5.714417 6.032768 5.451923 48 H 2.690810 3.229156 4.001262 4.330217 3.935112 31 32 33 34 35 31 C 0.000000 32 H 6.388234 0.000000 33 H 2.968376 4.167184 0.000000 34 H 4.425070 4.980550 4.914931 0.000000 35 H 2.785298 7.116628 4.709730 3.487445 0.000000 36 H 7.790192 8.762437 8.458920 5.250850 5.213674 37 H 9.045775 8.326909 9.126325 5.648549 6.804884 38 H 10.939956 9.005709 10.727248 7.018453 8.926544 39 H 9.392492 7.182445 9.336281 4.970997 8.061128 40 H 7.093030 6.334199 7.450479 2.711201 5.608669 41 H 3.371125 5.033446 4.027611 3.184553 4.524849 42 H 3.391858 7.743468 4.584542 6.936636 6.036851 43 H 2.138296 7.886990 3.955183 6.550487 4.530341 44 H 2.812013 5.170059 2.703287 3.636883 2.583788 45 H 4.103897 4.611653 3.799735 2.547612 3.089226 46 H 4.298643 7.291205 6.156680 2.569644 3.063121 47 H 4.442400 8.522540 6.743166 3.842764 2.513440 48 H 3.119276 7.756306 5.631217 3.674610 2.482040 36 37 38 39 40 36 H 0.000000 37 H 2.325550 0.000000 38 H 4.725284 2.461162 0.000000 39 H 6.303080 4.966215 4.311277 0.000000 40 H 4.757159 4.304803 4.964160 2.476177 0.000000 41 H 8.250715 8.821762 10.098191 7.365601 5.490378 42 H 11.073714 12.189503 13.866393 11.598110 9.530276 43 H 9.650276 11.055112 13.025263 11.509361 9.217114 44 H 5.899954 6.905562 8.843515 8.144215 5.984176 45 H 4.753813 5.358296 7.142423 6.481787 4.442083 46 H 5.820358 6.889420 8.464433 6.364996 4.022437 47 H 5.430110 7.029181 8.930695 7.569615 5.167987 48 H 6.732775 8.126947 9.933011 8.064167 5.677630 41 42 43 44 45 41 H 0.000000 42 H 4.293722 0.000000 43 H 4.956700 2.522486 0.000000 44 H 4.460824 5.960514 4.524727 0.000000 45 H 4.533313 7.164633 6.076226 1.770855 0.000000 46 H 3.585294 6.531073 6.142489 4.760177 4.370729 47 H 4.948204 6.958708 6.027267 4.917075 4.836579 48 H 3.568501 5.236964 4.637147 4.452516 4.747106 46 47 48 46 H 0.000000 47 H 1.776189 0.000000 48 H 1.774877 1.772834 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356122 0.0739615 0.0657494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1575705478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1032047109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.005873 0.006724 -0.006127 Rot= 1.000000 -0.000050 0.000368 -0.000048 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2365 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2418 618. Error on total polarization charges = 0.00932 SCF Done: E(RAPFD) = -1794.26056177 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000190147 0.000673251 -0.000250139 2 9 -0.000205357 0.001101139 0.000120381 3 9 -0.000646779 0.000133506 0.000307511 4 8 -0.001522049 -0.001372155 0.002169151 5 7 0.001512556 -0.000405990 0.001280612 6 7 -0.000505207 -0.001795002 0.001322438 7 7 -0.000691025 0.000811560 -0.000895864 8 7 0.000298074 0.000014064 -0.001537674 9 7 -0.000345886 0.000293606 -0.000569772 10 6 -0.003172083 0.000190731 -0.001576231 11 6 0.002041056 0.000882835 0.000401904 12 6 0.001530769 0.000104956 -0.000349282 13 6 -0.001102769 0.000262201 0.000154887 14 6 0.000306018 -0.000034352 0.000567654 15 6 0.000165265 0.000079536 0.000198939 16 6 0.000038133 -0.000817698 0.000160614 17 6 -0.000095295 -0.000140299 -0.000236825 18 6 0.000761399 -0.000147739 -0.000281684 19 6 0.000588058 -0.000540860 0.001143151 20 6 0.000382594 -0.000109678 0.000081537 21 6 0.000369981 -0.000242087 -0.000794759 22 6 0.000518673 -0.000181399 -0.000673291 23 6 -0.000013298 0.000085650 -0.000105482 24 6 -0.000667645 0.000189862 0.000635545 25 6 -0.000734908 0.000254999 0.000247001 26 6 -0.000239435 -0.001057628 -0.000453364 27 6 -0.000072609 0.000054788 0.000352605 28 6 0.000424296 0.000055808 -0.000144310 29 6 0.000294061 -0.000173234 -0.000095948 30 6 -0.000010068 -0.000089860 0.000202696 31 6 0.000121994 -0.000036113 -0.000152168 32 1 -0.000341427 -0.000061789 -0.000153167 33 1 0.000305590 0.000141234 -0.000338811 34 1 0.000681635 0.001548937 -0.000229528 35 1 0.000195952 -0.000165232 0.000144740 36 1 0.000090963 -0.000032350 -0.000130944 37 1 -0.000121107 0.000147710 -0.000109126 38 1 0.000304715 -0.000119097 0.000021866 39 1 0.000002568 0.000027707 0.000275424 40 1 -0.000191583 0.000170159 0.000002302 41 1 0.000059913 0.000047175 0.000069587 42 1 0.000085396 -0.000049410 0.000093836 43 1 -0.000085960 -0.000003720 0.000062861 44 1 -0.000374206 0.000414411 -0.000710153 45 1 0.000357694 0.000049365 -0.000025171 46 1 -0.000165070 -0.000039187 -0.000219617 47 1 -0.000165741 -0.000203065 -0.000024831 48 1 0.000222299 0.000082752 0.000040901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172083 RMS 0.000650918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003106567 RMS 0.000625122 Search for a local minimum. Step number 3 out of a maximum of 270 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= 1.17D-04 DEPred=-3.12D-04 R=-3.75D-01 Trust test=-3.75D-01 RLast= 1.85D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00212 0.00328 0.00356 0.00609 0.00811 Eigenvalues --- 0.01124 0.01204 0.01282 0.01482 0.01629 Eigenvalues --- 0.01694 0.01711 0.01736 0.01802 0.01828 Eigenvalues --- 0.02015 0.02058 0.02067 0.02127 0.02135 Eigenvalues --- 0.02167 0.02169 0.02173 0.02179 0.02197 Eigenvalues --- 0.02200 0.02204 0.02216 0.02226 0.02230 Eigenvalues --- 0.02242 0.02243 0.02268 0.02345 0.02395 Eigenvalues --- 0.02461 0.02515 0.02557 0.04340 0.04503 Eigenvalues --- 0.04834 0.05395 0.05557 0.05596 0.05625 Eigenvalues --- 0.05832 0.06681 0.07393 0.09382 0.12463 Eigenvalues --- 0.14710 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16057 0.16367 Eigenvalues --- 0.17506 0.17567 0.19966 0.21887 0.22044 Eigenvalues --- 0.22367 0.22725 0.23319 0.23496 0.23725 Eigenvalues --- 0.23752 0.24375 0.24622 0.24873 0.24963 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26058 0.27210 0.28682 0.29168 0.29844 Eigenvalues --- 0.30628 0.31763 0.33239 0.34260 0.34440 Eigenvalues --- 0.34449 0.34555 0.34583 0.34750 0.35279 Eigenvalues --- 0.35359 0.35362 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35864 0.35886 0.35914 0.36114 Eigenvalues --- 0.38003 0.38898 0.40998 0.41558 0.42334 Eigenvalues --- 0.42952 0.43009 0.44197 0.45342 0.45747 Eigenvalues --- 0.46555 0.46680 0.46849 0.46899 0.47504 Eigenvalues --- 0.47740 0.47878 0.48106 0.49321 0.51661 Eigenvalues --- 0.52191 0.53457 0.54276 0.55798 0.59243 Eigenvalues --- 0.62210 0.64116 1.25941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.69823851D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35209 0.33992 0.30799 Iteration 1 RMS(Cart)= 0.10687653 RMS(Int)= 0.00111740 Iteration 2 RMS(Cart)= 0.00327661 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28232 -0.00046 0.00209 -0.00447 -0.00238 3.27994 R2 3.24011 0.00041 0.00161 -0.00234 -0.00073 3.23938 R3 2.56138 0.00048 0.00214 -0.00348 -0.00133 2.56005 R4 2.54441 -0.00072 -0.00439 0.00740 0.00301 2.54742 R5 2.65555 -0.00044 -0.00397 0.00679 0.00282 2.65837 R6 1.84911 -0.00107 -0.00355 0.00607 0.00252 1.85163 R7 2.55149 -0.00162 -0.00101 0.00057 -0.00043 2.55106 R8 2.54008 0.00132 0.00320 -0.00466 -0.00146 2.53862 R9 2.72732 -0.00084 -0.00441 0.00718 0.00277 2.73009 R10 2.49721 -0.00011 -0.00037 0.00056 0.00019 2.49740 R11 2.56717 -0.00012 -0.00050 0.00074 0.00024 2.56741 R12 2.50034 -0.00257 -0.00427 0.00590 0.00162 2.50196 R13 2.46423 -0.00068 -0.00156 0.00260 0.00105 2.46528 R14 2.60137 -0.00053 -0.00086 0.00121 0.00035 2.60172 R15 2.19877 -0.00070 -0.00079 0.00119 0.00040 2.19917 R16 2.04452 -0.00037 -0.00058 0.00058 0.00000 2.04453 R17 2.04184 0.00010 0.00043 -0.00070 -0.00027 2.04157 R18 2.93930 -0.00043 -0.00065 0.00086 0.00021 2.93951 R19 2.05963 0.00068 0.00131 -0.00165 -0.00034 2.05929 R20 2.06109 -0.00007 0.00090 -0.00172 -0.00082 2.06027 R21 2.95540 -0.00104 -0.00147 0.00258 0.00111 2.95650 R22 2.87364 -0.00037 0.00007 -0.00106 -0.00100 2.87264 R23 2.89676 0.00006 -0.00009 0.00027 0.00018 2.89694 R24 2.84062 -0.00197 -0.00228 0.00289 0.00061 2.84123 R25 2.06532 -0.00028 0.00070 -0.00137 -0.00067 2.06464 R26 2.06443 -0.00015 -0.00034 0.00042 0.00009 2.06452 R27 2.06483 0.00025 0.00054 -0.00065 -0.00012 2.06472 R28 2.06592 -0.00001 -0.00004 0.00003 -0.00001 2.06592 R29 2.59142 0.00054 0.00020 -0.00016 0.00005 2.59146 R30 2.04315 -0.00015 -0.00029 0.00033 0.00004 2.04319 R31 2.77188 0.00017 0.00001 0.00021 0.00022 2.77210 R32 2.69928 0.00062 0.00136 -0.00184 -0.00048 2.69880 R33 2.65285 -0.00070 -0.00148 0.00203 0.00054 2.65340 R34 2.65289 -0.00102 -0.00171 0.00219 0.00048 2.65336 R35 2.61848 0.00037 0.00002 0.00027 0.00029 2.61878 R36 2.05096 0.00012 0.00052 -0.00080 -0.00028 2.05067 R37 2.65272 -0.00091 -0.00127 0.00145 0.00018 2.65290 R38 2.05058 -0.00003 0.00018 -0.00036 -0.00018 2.05040 R39 2.65056 -0.00058 -0.00110 0.00144 0.00034 2.65090 R40 2.61975 0.00044 0.00018 0.00006 0.00024 2.61999 R41 2.05097 -0.00011 0.00004 -0.00020 -0.00016 2.05080 R42 2.04972 -0.00003 0.00012 -0.00026 -0.00014 2.04957 R43 2.63656 -0.00038 -0.00049 0.00044 -0.00006 2.63650 R44 2.63884 0.00057 0.00001 0.00032 0.00033 2.63917 R45 2.62228 -0.00027 0.00033 -0.00084 -0.00051 2.62177 R46 2.04653 0.00004 -0.00002 0.00012 0.00009 2.04663 R47 2.62325 -0.00037 0.00022 -0.00067 -0.00045 2.62279 R48 2.62980 0.00016 0.00004 0.00011 0.00015 2.62995 R49 2.04994 -0.00009 -0.00008 0.00003 -0.00005 2.04989 R50 2.62046 -0.00016 -0.00039 0.00058 0.00019 2.62065 R51 2.05007 0.00004 0.00016 -0.00025 -0.00009 2.04999 A1 1.56542 -0.00100 -0.00162 0.00195 0.00034 1.56575 A2 1.84710 -0.00013 0.00569 -0.00998 -0.00428 1.84282 A3 1.91305 0.00109 0.00067 0.00081 0.00147 1.91452 A4 2.11076 -0.00083 -0.00426 0.00608 0.00182 2.11258 A5 2.25439 -0.00026 0.00311 -0.00589 -0.00278 2.25161 A6 1.79137 -0.00240 -0.00303 0.00120 -0.00182 1.78954 A7 1.78791 -0.00148 -0.00132 -0.00070 -0.00202 1.78589 A8 1.96145 -0.00038 0.00030 -0.00046 -0.00016 1.96130 A9 2.00532 0.00249 0.00333 -0.00127 0.00207 2.00739 A10 2.12440 -0.00129 -0.00148 0.00018 -0.00131 2.12310 A11 2.15342 -0.00120 -0.00185 0.00108 -0.00076 2.15266 A12 1.92707 0.00029 0.00032 -0.00002 0.00031 1.92738 A13 2.14229 0.00028 0.00039 0.00019 0.00059 2.14288 A14 2.21375 -0.00057 -0.00068 -0.00026 -0.00094 2.21281 A15 1.94021 0.00085 -0.00030 0.00233 0.00202 1.94224 A16 1.90614 -0.00024 0.00311 -0.00622 -0.00311 1.90303 A17 1.86554 -0.00043 -0.00249 0.00288 0.00039 1.86592 A18 1.93610 -0.00048 -0.00288 0.00438 0.00150 1.93761 A19 1.91851 -0.00007 0.00080 -0.00162 -0.00082 1.91769 A20 1.89548 0.00037 0.00187 -0.00195 -0.00008 1.89540 A21 1.91817 -0.00045 0.00131 -0.00399 -0.00268 1.91550 A22 1.93130 -0.00120 -0.00418 0.00728 0.00311 1.93442 A23 1.87303 0.00093 -0.00053 0.00083 0.00029 1.87331 A24 1.90893 0.00158 0.00231 -0.00038 0.00193 1.91086 A25 1.90166 -0.00095 -0.00118 0.00125 0.00008 1.90174 A26 1.93031 0.00005 0.00225 -0.00509 -0.00284 1.92747 A27 1.93933 0.00071 -0.00168 0.00231 0.00065 1.93998 A28 1.91752 -0.00102 -0.00526 0.00980 0.00454 1.92207 A29 1.88951 0.00010 0.00224 -0.00417 -0.00194 1.88757 A30 1.91751 -0.00061 -0.00103 -0.00115 -0.00216 1.91535 A31 1.90789 -0.00033 0.00261 -0.00532 -0.00271 1.90518 A32 1.89121 0.00118 0.00329 -0.00168 0.00160 1.89281 A33 1.92170 0.00031 -0.00235 0.00469 0.00234 1.92404 A34 1.92780 0.00014 0.00247 -0.00376 -0.00129 1.92651 A35 1.92836 -0.00023 -0.00048 0.00017 -0.00031 1.92806 A36 1.89809 -0.00017 0.00085 -0.00161 -0.00077 1.89732 A37 1.89529 -0.00014 -0.00154 0.00208 0.00056 1.89585 A38 1.89182 0.00007 0.00104 -0.00160 -0.00056 1.89126 A39 1.98048 0.00128 0.00091 -0.00074 0.00016 1.98064 A40 2.15062 0.00183 -0.00093 0.00334 0.00239 2.15301 A41 2.15208 -0.00311 0.00000 -0.00266 -0.00267 2.14941 A42 1.92552 0.00050 0.00061 -0.00021 0.00040 1.92593 A43 2.10917 -0.00022 0.00129 -0.00264 -0.00135 2.10782 A44 2.24815 -0.00028 -0.00192 0.00287 0.00096 2.24911 A45 1.99179 -0.00040 -0.00019 -0.00061 -0.00080 1.99099 A46 2.08309 0.00032 -0.00027 0.00123 0.00095 2.08404 A47 2.20826 0.00008 0.00045 -0.00061 -0.00016 2.20810 A48 2.11502 0.00017 0.00116 -0.00189 -0.00073 2.11429 A49 2.08895 0.00023 -0.00008 0.00066 0.00058 2.08953 A50 2.07921 -0.00040 -0.00108 0.00122 0.00015 2.07935 A51 2.10624 0.00027 0.00066 -0.00072 -0.00007 2.10617 A52 2.09905 -0.00031 -0.00173 0.00242 0.00069 2.09974 A53 2.07775 0.00004 0.00104 -0.00165 -0.00061 2.07714 A54 2.08768 0.00029 0.00144 -0.00209 -0.00065 2.08703 A55 2.10072 0.00019 0.00179 -0.00263 -0.00084 2.09989 A56 2.09474 -0.00048 -0.00324 0.00473 0.00149 2.09622 A57 2.09141 0.00020 0.00094 -0.00129 -0.00035 2.09106 A58 2.09242 0.00049 0.00214 -0.00309 -0.00095 2.09147 A59 2.09935 -0.00069 -0.00308 0.00437 0.00129 2.10065 A60 2.08671 0.00048 0.00237 -0.00342 -0.00105 2.08566 A61 2.09490 -0.00049 -0.00317 0.00463 0.00146 2.09636 A62 2.10156 0.00002 0.00080 -0.00121 -0.00040 2.10116 A63 2.10713 0.00005 -0.00033 0.00067 0.00034 2.10747 A64 2.08360 -0.00028 -0.00213 0.00327 0.00114 2.08474 A65 2.09242 0.00022 0.00247 -0.00396 -0.00149 2.09093 A66 2.10213 -0.00131 -0.00187 0.00142 -0.00044 2.10169 A67 2.13551 0.00119 0.00085 -0.00023 0.00064 2.13615 A68 2.04508 0.00012 0.00078 -0.00099 -0.00020 2.04489 A69 2.09416 0.00007 0.00042 -0.00083 -0.00041 2.09375 A70 2.08780 -0.00006 -0.00151 0.00257 0.00106 2.08886 A71 2.10121 -0.00001 0.00106 -0.00171 -0.00064 2.10056 A72 2.07056 0.00005 0.00176 -0.00305 -0.00129 2.06928 A73 2.07739 -0.00012 -0.00025 0.00030 0.00005 2.07744 A74 2.13523 0.00006 -0.00151 0.00274 0.00124 2.13647 A75 2.06362 0.00001 0.00115 -0.00205 -0.00090 2.06272 A76 2.10040 -0.00010 -0.00246 0.00419 0.00173 2.10213 A77 2.11916 0.00009 0.00131 -0.00214 -0.00082 2.11834 A78 2.08198 0.00011 -0.00007 0.00029 0.00022 2.08220 A79 2.11899 0.00004 0.00136 -0.00227 -0.00091 2.11808 A80 2.08222 -0.00016 -0.00129 0.00198 0.00069 2.08291 A81 2.08208 0.00092 0.00151 -0.00161 -0.00010 2.08199 A82 2.05480 -0.00055 -0.00078 0.00080 0.00002 2.05482 A83 2.14627 -0.00038 -0.00076 0.00081 0.00005 2.14632 A84 3.13688 0.00039 0.00357 -0.00123 0.00234 3.13922 A85 3.14419 -0.00011 -0.00200 0.00366 0.00166 3.14585 D1 0.00505 -0.00014 -0.00472 0.00825 0.00354 0.00859 D2 -3.13971 -0.00030 0.00219 -0.01202 -0.00987 3.13361 D3 0.00385 0.00014 0.00349 -0.00532 -0.00183 0.00202 D4 -3.11217 0.00007 0.00403 -0.00658 -0.00255 -3.11472 D5 1.27573 -0.00020 -0.03989 0.05571 0.01581 1.29155 D6 -0.83436 -0.00111 -0.04094 0.05408 0.01315 -0.82121 D7 -2.94193 -0.00105 -0.04090 0.05549 0.01460 -2.92733 D8 0.00850 0.00008 0.00181 -0.00226 -0.00045 0.00806 D9 3.05235 0.00011 -0.00258 0.00709 0.00450 3.05685 D10 -0.01019 -0.00012 -0.00201 0.00202 0.00001 -0.01018 D11 -3.13998 -0.00014 -0.00643 0.00999 0.00358 -3.13640 D12 -3.04361 -0.00012 0.00344 -0.00925 -0.00582 -3.04942 D13 0.10979 -0.00014 -0.00097 -0.00128 -0.00225 0.10754 D14 -1.57095 -0.00011 -0.00830 0.01542 0.00712 -1.56384 D15 2.57027 0.00010 -0.00660 0.01261 0.00601 2.57628 D16 0.52276 0.00002 -0.00905 0.01657 0.00752 0.53028 D17 1.45179 -0.00001 -0.01395 0.02741 0.01346 1.46524 D18 -0.69018 0.00020 -0.01224 0.02460 0.01236 -0.67783 D19 -2.73768 0.00013 -0.01469 0.02856 0.01386 -2.72382 D20 -0.00435 -0.00004 -0.00113 0.00188 0.00075 -0.00360 D21 3.12838 0.00001 -0.00033 0.00078 0.00045 3.12883 D22 -0.00148 -0.00002 -0.00002 -0.00072 -0.00074 -0.00222 D23 -3.13405 -0.00007 -0.00083 0.00040 -0.00043 -3.13448 D24 0.00693 0.00007 0.00120 -0.00080 0.00040 0.00733 D25 3.13611 0.00010 0.00584 -0.00917 -0.00333 3.13278 D26 -0.01256 0.00011 0.00456 -0.00878 -0.00422 -0.01678 D27 3.13221 0.00026 -0.00234 0.01150 0.00914 3.14135 D28 0.01583 -0.00002 -0.00180 0.00460 0.00279 0.01862 D29 -3.13538 -0.00005 -0.00311 0.00574 0.00263 -3.13275 D30 0.94565 0.00034 -0.02051 0.02269 0.00218 0.94783 D31 3.06915 -0.00041 -0.02336 0.02893 0.00557 3.07472 D32 -1.10210 0.00004 -0.01992 0.02324 0.00333 -1.09878 D33 3.07025 0.00029 -0.01875 0.01939 0.00065 3.07090 D34 -1.08943 -0.00047 -0.02159 0.02564 0.00404 -1.08540 D35 1.02250 -0.00002 -0.01816 0.01995 0.00179 1.02429 D36 -1.11633 0.00039 -0.01774 0.01871 0.00097 -1.11536 D37 1.00717 -0.00036 -0.02059 0.02495 0.00436 1.01153 D38 3.11910 0.00009 -0.01715 0.01926 0.00212 3.12122 D39 -0.99910 -0.00082 -0.02081 -0.06064 -0.08145 -1.08055 D40 1.12658 -0.00181 -0.02672 -0.05392 -0.08065 1.04593 D41 -3.09440 -0.00091 -0.02445 -0.05283 -0.07728 3.11151 D42 -3.11467 -0.00053 -0.02129 -0.06009 -0.08137 3.08714 D43 -0.98899 -0.00152 -0.02720 -0.05336 -0.08057 -1.06956 D44 1.07322 -0.00062 -0.02492 -0.05227 -0.07720 0.99602 D45 1.07407 -0.00040 -0.02271 -0.05822 -0.08093 0.99314 D46 -3.08343 -0.00139 -0.02862 -0.05150 -0.08012 3.11963 D47 -1.02123 -0.00049 -0.02635 -0.05041 -0.07675 -1.09798 D48 -0.05077 0.00022 0.00826 0.00422 0.01248 -0.03829 D49 3.12427 0.00054 0.01565 -0.00315 0.01251 3.13678 D50 2.02541 -0.00031 0.00887 0.00063 0.00950 2.03490 D51 -1.08274 0.00001 0.01626 -0.00674 0.00953 -1.07321 D52 -2.15898 0.00108 0.01236 -0.00218 0.01017 -2.14880 D53 1.01606 0.00140 0.01975 -0.00955 0.01020 1.02626 D54 1.01172 -0.00056 -0.00854 0.01653 0.00799 1.01970 D55 3.10832 -0.00047 -0.00743 0.01514 0.00771 3.11603 D56 -1.08177 -0.00044 -0.00484 0.01082 0.00599 -1.07579 D57 -1.11397 0.00067 -0.00014 0.00343 0.00329 -1.11069 D58 0.98263 0.00076 0.00097 0.00204 0.00301 0.98564 D59 3.07572 0.00079 0.00357 -0.00228 0.00129 3.07701 D60 3.09607 -0.00021 -0.00513 0.00939 0.00426 3.10032 D61 -1.09052 -0.00012 -0.00402 0.00800 0.00398 -1.08653 D62 1.00258 -0.00009 -0.00142 0.00368 0.00226 1.00483 D63 2.36478 -0.00009 -0.00851 0.00361 -0.00490 2.35989 D64 -0.78029 -0.00025 -0.00095 -0.01863 -0.01957 -0.79986 D65 -1.77975 -0.00028 -0.01470 0.01219 -0.00251 -1.78226 D66 1.35836 -0.00044 -0.00713 -0.01005 -0.01719 1.34117 D67 0.30363 -0.00032 -0.01013 0.00405 -0.00610 0.29753 D68 -2.84145 -0.00049 -0.00257 -0.01820 -0.02077 -2.86222 D69 -0.01170 -0.00010 -0.00177 0.00168 -0.00009 -0.01179 D70 3.14032 -0.00007 -0.00035 0.00042 0.00008 3.14040 D71 3.10171 -0.00002 -0.00229 0.00296 0.00067 3.10238 D72 -0.02946 0.00001 -0.00087 0.00171 0.00084 -0.02862 D73 2.84926 0.00004 0.00012 0.00053 0.00065 2.84991 D74 -0.28957 0.00003 -0.00075 0.00169 0.00094 -0.28863 D75 -0.30325 0.00000 -0.00138 0.00183 0.00046 -0.30279 D76 2.84110 -0.00001 -0.00225 0.00299 0.00075 2.84185 D77 3.13338 -0.00001 -0.00221 0.00366 0.00146 3.13483 D78 -0.02692 -0.00005 -0.00444 0.00691 0.00247 -0.02445 D79 -0.01096 -0.00000 -0.00134 0.00251 0.00117 -0.00979 D80 3.11193 -0.00003 -0.00357 0.00575 0.00218 3.11411 D81 -3.13696 0.00002 0.00228 -0.00366 -0.00139 -3.13835 D82 -0.00484 0.00005 0.00379 -0.00601 -0.00222 -0.00706 D83 0.00733 0.00001 0.00142 -0.00252 -0.00110 0.00623 D84 3.13945 0.00004 0.00294 -0.00487 -0.00193 3.13752 D85 0.00724 -0.00001 -0.00005 -0.00014 -0.00019 0.00705 D86 3.13903 -0.00002 -0.00063 0.00065 0.00002 3.13905 D87 -3.11588 0.00003 0.00219 -0.00339 -0.00120 -3.11708 D88 0.01591 0.00001 0.00161 -0.00260 -0.00099 0.01492 D89 3.13840 0.00001 0.00139 -0.00247 -0.00108 3.13732 D90 0.00019 0.00002 0.00139 -0.00226 -0.00087 -0.00068 D91 0.00657 0.00001 0.00194 -0.00322 -0.00128 0.00530 D92 -3.13163 0.00003 0.00194 -0.00301 -0.00107 -3.13270 D93 3.14121 0.00000 -0.00131 0.00246 0.00115 -3.14083 D94 0.00416 -0.00003 -0.00237 0.00384 0.00147 0.00562 D95 -0.00377 -0.00001 -0.00131 0.00225 0.00094 -0.00283 D96 -3.14082 -0.00004 -0.00237 0.00363 0.00126 -3.13956 D97 -0.00006 -0.00000 -0.00010 0.00016 0.00005 -0.00000 D98 -3.13213 -0.00003 -0.00161 0.00248 0.00087 -3.13126 D99 3.13698 0.00003 0.00095 -0.00121 -0.00026 3.13672 D100 0.00491 -0.00000 -0.00055 0.00111 0.00056 0.00547 D101 -3.10431 0.00006 0.00299 -0.00310 -0.00010 -3.10441 D102 0.03118 0.00011 -0.00029 0.00274 0.00245 0.03364 D103 0.00552 -0.00022 -0.00403 0.00391 -0.00011 0.00541 D104 3.14102 -0.00018 -0.00731 0.00975 0.00244 -3.13973 D105 -0.03077 0.00034 -0.00107 0.00477 0.00371 -0.02706 D106 3.10264 -0.00013 -0.00378 0.00426 0.00049 3.10313 D107 -3.13995 0.00068 0.00616 -0.00241 0.00374 -3.13621 D108 -0.00654 0.00021 0.00346 -0.00293 0.00052 -0.00601 D109 3.13746 0.00010 0.00223 -0.00253 -0.00030 3.13716 D110 -0.00089 0.00008 0.00202 -0.00255 -0.00053 -0.00142 D111 0.00201 0.00006 0.00555 -0.00842 -0.00287 -0.00086 D112 -3.13634 0.00003 0.00535 -0.00845 -0.00310 -3.13944 D113 -3.14141 0.00007 0.00060 -0.00008 0.00052 -3.14089 D114 0.00168 -0.00007 -0.00147 0.00169 0.00022 0.00191 D115 -0.00307 0.00010 0.00082 -0.00006 0.00075 -0.00232 D116 3.14002 -0.00004 -0.00125 0.00171 0.00045 3.14047 D117 0.00217 -0.00011 -0.00146 0.00113 -0.00033 0.00184 D118 -3.13921 -0.00022 -0.00183 0.00040 -0.00143 -3.14064 D119 -3.14094 0.00003 0.00064 -0.00066 -0.00003 -3.14097 D120 0.00086 -0.00008 0.00026 -0.00138 -0.00112 -0.00026 D121 3.13624 -0.00049 -0.00336 -0.00012 -0.00348 3.13276 D122 0.00270 -0.00004 -0.00071 0.00041 -0.00030 0.00240 D123 -0.00556 -0.00039 -0.00300 0.00059 -0.00240 -0.00796 D124 -3.13910 0.00006 -0.00035 0.00112 0.00077 -3.13833 Item Value Threshold Converged? Maximum Force 0.003107 0.000002 NO RMS Force 0.000625 0.000001 NO Maximum Displacement 0.415258 0.000006 NO RMS Displacement 0.107244 0.000004 NO Predicted change in Energy=-3.459720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995734 7.966501 6.723461 2 9 0 -2.018164 10.771283 2.797713 3 9 0 2.488812 9.441832 0.079583 4 8 0 1.055342 8.431068 4.546315 5 7 0 1.079692 11.212260 5.074575 6 7 0 2.102940 10.955777 5.916941 7 7 0 2.700537 12.523555 4.401748 8 7 0 -0.525410 7.363632 6.493212 9 7 0 3.812889 4.219049 11.905316 10 6 0 3.048319 11.766670 5.475066 11 6 0 1.453585 12.139366 4.177165 12 6 0 -0.146712 10.451352 5.138749 13 6 0 -0.080530 9.195510 4.223256 14 6 0 -1.386822 8.352543 4.398513 15 6 0 -1.396188 7.144229 3.455135 16 6 0 -1.514570 7.886322 5.822197 17 6 0 -2.203087 7.265078 8.071875 18 6 0 -0.887705 7.015587 7.775051 19 6 0 3.016088 4.697108 11.204684 20 6 0 0.111947 6.423087 8.670330 21 6 0 -0.095041 6.373238 10.058213 22 6 0 0.852289 5.804069 10.894303 23 6 0 2.034136 5.280077 10.347063 24 6 0 2.257556 5.329929 8.963071 25 6 0 1.300048 5.898244 8.136992 26 6 0 0.071596 9.644588 2.778956 27 6 0 1.218409 9.317841 2.054683 28 6 0 1.367178 9.769961 0.751504 29 6 0 0.406909 10.547884 0.119801 30 6 0 -0.743799 10.876961 0.830034 31 6 0 -0.890516 10.423492 2.132347 32 1 0 4.019195 11.818506 5.949681 33 1 0 0.793095 12.505338 3.404522 34 1 0 0.844555 7.992900 5.397001 35 1 0 -2.239896 8.994734 4.167110 36 1 0 -2.743875 7.056982 8.984703 37 1 0 -0.994781 6.796119 10.493223 38 1 0 0.687399 5.770775 11.966209 39 1 0 3.171757 4.921959 8.544097 40 1 0 1.463422 5.930697 7.065270 41 1 0 1.990159 8.714037 2.515955 42 1 0 0.556686 10.885022 -0.900297 43 1 0 -1.527645 11.481402 0.386140 44 1 0 -0.979788 11.095637 4.858762 45 1 0 -0.276750 10.146454 6.177385 46 1 0 -0.526096 6.510963 3.643446 47 1 0 -2.300949 6.550606 3.606126 48 1 0 -1.369837 7.472792 2.412774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922799 0.000000 3 F 8.740593 5.428490 0.000000 4 O 4.622446 4.240361 4.798768 0.000000 5 N 5.464693 3.869790 5.483610 2.831021 0.000000 6 N 5.965126 5.171762 6.042820 3.057815 1.349963 7 N 7.655365 5.282948 5.312528 4.413165 2.190738 8 N 2.553227 5.243769 7.385058 2.725547 4.404637 9 N 9.340898 12.644422 12.995331 8.916280 10.150586 10 C 7.247783 5.816208 5.901623 3.995094 2.084049 11 C 6.610058 3.978390 5.013837 3.747846 1.343378 12 C 4.099112 3.014156 5.793123 2.424347 1.444703 13 C 4.032357 2.875702 4.881825 1.406750 2.477527 14 C 2.853596 2.968410 5.904256 2.447893 3.836500 15 C 3.730501 3.738259 5.636183 2.976009 5.030054 16 C 1.735671 4.210001 7.171073 2.920457 4.283807 17 C 1.714207 6.335965 9.519921 4.940290 5.944804 18 C 2.540447 6.336962 8.746872 4.025389 5.364260 19 C 8.179994 11.528940 12.106127 7.881678 9.152873 20 C 3.978707 7.611295 9.410805 4.682892 6.066478 21 C 4.698200 8.703796 10.754795 5.994919 7.045054 22 C 6.072835 9.923079 11.526912 6.873085 7.947923 23 C 6.756254 10.176796 11.088195 6.673488 7.993803 24 C 6.290026 9.268320 9.791710 5.529024 7.149097 25 C 4.972877 7.953927 8.882118 4.400913 6.137241 26 C 5.271016 2.374214 3.629140 2.358802 2.956978 27 C 6.432932 3.624913 2.351663 2.649753 3.567606 28 C 7.612605 4.080461 1.348038 4.036146 4.566379 29 C 7.864467 3.619682 2.357814 4.949283 5.044186 30 C 6.947983 2.346686 3.615597 4.798964 4.631811 31 C 5.616679 1.354719 4.073984 3.685561 3.627751 32 H 8.040268 6.890667 6.515267 4.714721 3.126344 33 H 6.780238 3.358324 4.828638 4.239356 2.131493 34 H 4.063006 4.761394 5.751341 0.979841 3.243999 35 H 2.857181 2.254005 6.266454 3.364537 4.093968 36 H 2.450280 7.252691 10.600457 6.001787 6.868413 37 H 4.425462 8.721819 11.295093 6.499367 7.291604 38 H 6.772967 10.788256 12.570347 7.890967 8.789669 39 H 7.114907 9.704164 9.619962 5.724972 7.482126 40 H 4.913798 7.332446 7.885386 3.572606 5.657298 41 H 6.566662 4.514233 2.591187 2.253068 3.690068 42 H 8.902761 4.507557 2.603089 5.994676 6.006639 43 H 7.394015 2.561360 4.515057 5.769179 5.371411 44 H 4.163249 2.330526 6.132439 3.367389 2.074038 45 H 3.527502 3.852936 6.732608 2.716138 2.047454 46 H 4.207636 4.592588 5.511877 2.646304 5.169998 47 H 3.493604 4.306695 6.613433 3.960402 5.942734 48 H 4.633499 3.383570 4.920373 3.369241 5.202787 6 7 8 9 10 6 N 0.000000 7 N 2.260721 0.000000 8 N 4.488187 6.434731 0.000000 9 N 9.174316 11.247474 7.615781 0.000000 10 C 1.321568 1.358616 5.761502 9.944811 0.000000 11 C 2.202127 1.323982 5.664639 11.314683 2.089647 12 C 2.433303 3.597781 3.392933 10.015312 3.471512 13 C 3.276377 4.340747 2.950660 9.946755 4.238820 14 C 4.610953 5.839851 2.471385 10.023715 5.699624 15 C 5.729946 6.827620 3.168013 10.348755 6.723149 16 C 4.745199 6.425632 1.304571 8.878911 5.999797 17 C 6.066866 8.072605 2.305751 7.756644 7.388167 18 C 5.284092 7.388665 1.376773 6.853852 6.584452 19 C 8.244089 10.374622 6.469198 1.163752 9.099905 20 C 5.664846 7.882721 2.455747 5.387011 6.883739 21 C 6.555984 8.811200 3.724960 4.829517 7.744357 22 C 7.271750 9.524746 4.868254 3.507077 8.351245 23 C 7.200298 9.394617 5.073918 2.591890 8.175623 24 C 6.399452 8.529370 4.240407 3.508550 7.363635 25 C 5.581389 7.733574 2.860362 4.830562 6.676880 26 C 3.961379 4.222942 4.399417 11.257184 4.542370 27 C 4.287454 4.240521 5.153676 11.391400 4.587412 28 C 5.350630 4.762815 6.506883 12.696521 5.396769 29 C 6.053901 5.243957 7.185335 13.804101 6.094370 30 C 5.829816 5.227989 6.668040 13.702302 6.062018 31 C 4.854611 4.738788 5.339774 12.495121 5.337820 32 H 2.101763 2.152220 6.387078 9.657323 1.081918 33 H 3.229408 2.152471 6.141303 12.249295 3.149416 34 H 3.260753 4.996202 1.863991 8.087714 4.370814 35 H 5.076201 6.075814 3.318238 10.923516 6.112249 36 H 6.935660 8.973769 3.350097 7.718485 8.249135 37 H 6.916718 9.141388 4.067244 5.634624 8.138485 38 H 8.092073 10.337980 5.827675 3.490022 9.146564 39 H 6.667179 8.669796 4.882309 3.493269 7.502283 40 H 5.194138 7.217380 2.517142 5.645864 6.252938 41 H 4.074901 4.309673 4.895943 10.568224 4.381165 42 H 6.990754 5.949166 8.260454 14.799385 6.901507 43 H 6.636805 5.923573 7.433494 14.627184 6.849671 44 H 3.262287 3.973991 4.099482 10.950395 4.129862 45 H 2.527006 4.203301 2.811703 9.201547 3.764896 46 H 5.642427 6.865672 2.974594 9.609275 6.614661 47 H 6.643766 7.830965 3.485515 10.568431 7.701619 48 H 6.039085 6.784849 4.168327 11.294063 6.880053 11 12 13 14 15 11 C 0.000000 12 C 2.516940 0.000000 13 C 3.319928 1.555521 0.000000 14 C 4.738875 2.547709 1.564515 0.000000 15 C 5.796027 3.915713 2.555136 1.532995 0.000000 16 C 5.440998 2.986221 2.515364 1.503515 2.483485 17 C 7.231784 4.794189 4.800383 3.916945 4.688281 18 C 6.684275 4.393591 4.244861 3.665731 4.351641 19 C 10.354450 8.939250 8.863690 8.892232 9.247275 20 C 7.393535 5.363384 5.244029 4.921131 5.476567 21 C 8.380525 6.390212 6.481678 6.133397 6.774072 22 C 9.252971 7.464693 7.541544 7.328276 7.886248 23 C 9.244162 7.656678 7.569903 7.518527 7.920913 24 C 8.361800 6.828976 6.547916 6.576692 6.854115 25 C 7.392930 5.640334 5.300499 5.217191 5.544543 26 C 3.176287 2.503427 1.520137 2.533639 2.977147 27 C 3.538537 3.558070 2.530794 3.634910 3.677224 28 C 4.166138 4.690850 3.805117 4.784795 4.673359 29 C 4.482248 5.050312 4.347971 5.132676 5.095142 30 C 4.198268 4.370661 3.844627 4.418168 4.609778 31 C 3.552508 3.097172 2.556544 3.109768 3.571979 32 H 3.134824 4.458868 5.164145 6.606364 7.576147 33 H 1.080352 2.847743 3.519731 4.794347 5.791115 34 H 4.364871 2.663323 1.918262 2.470904 3.084156 35 H 4.850836 2.728962 2.169406 1.092562 2.154791 36 H 8.158536 5.749640 5.859870 4.955119 5.692099 37 H 8.627710 6.538375 6.775354 6.302511 7.058116 38 H 10.090351 8.319720 8.501285 8.260626 8.869391 39 H 8.608901 7.292655 6.892770 7.052334 7.190420 40 H 6.847541 5.171106 4.595632 4.593563 4.762679 41 H 3.844530 3.803094 2.726618 3.883130 3.848857 42 H 5.306452 6.095319 5.432430 6.186118 6.064407 43 H 4.867497 5.055222 4.694987 5.090062 5.314798 44 H 2.734090 1.089730 2.196137 2.811063 4.213928 45 H 3.311591 1.090246 2.182066 2.759485 4.204419 46 H 5.990235 4.231610 2.782356 2.168500 1.092496 47 H 6.756986 4.712270 3.508080 2.170365 1.092602 48 H 5.732513 4.218861 2.812101 2.171959 1.093235 16 17 18 19 20 16 C 0.000000 17 C 2.433321 0.000000 18 C 2.228179 1.371342 0.000000 19 C 7.724579 6.606720 5.690107 0.000000 20 C 3.591445 2.535050 1.466930 4.223267 0.000000 21 C 4.716813 3.030639 2.500751 3.715229 1.404118 22 C 5.971940 4.408624 3.771616 2.450250 2.424324 23 C 6.313497 5.202958 4.261970 1.428144 2.795123 24 C 5.534363 4.943315 3.761050 2.449625 2.425764 25 C 4.151242 3.760908 2.483087 3.714600 1.404099 26 C 3.856000 6.233076 5.726506 10.204924 6.714758 27 C 4.869557 7.219908 6.516034 10.406985 7.305521 28 C 6.128988 8.521095 7.874090 11.735490 8.688209 29 C 6.579765 8.990237 8.529713 12.802891 9.498026 30 C 5.870238 8.223106 7.947590 12.647557 9.057568 31 C 4.521246 6.853934 6.591960 11.417544 7.730032 32 H 6.789763 7.997137 7.104764 8.907052 7.195766 33 H 5.701384 7.630309 7.215537 11.258449 8.073814 34 H 2.399505 4.119805 3.100159 7.021893 3.703472 35 H 2.119902 4.270861 4.331591 9.778671 5.694166 36 H 3.492913 1.081208 2.215929 6.608668 2.942172 37 H 4.824647 2.746426 2.729119 4.582476 2.164934 38 H 6.860983 5.074809 4.647183 2.674972 3.408735 39 H 6.177204 5.882358 4.631839 2.674605 3.410536 40 H 3.773346 4.029530 2.684878 4.589909 2.155261 41 H 4.888709 7.109925 6.230965 9.627163 6.830261 42 H 7.646844 10.060826 9.608354 13.815553 10.568991 43 H 6.517322 8.792277 8.657312 13.554079 9.843913 44 H 3.393215 5.147207 5.015978 9.857938 6.128023 45 H 2.601260 3.949961 3.567651 8.112453 4.497702 46 H 2.759646 4.794994 4.177986 8.544557 5.067976 47 H 2.704348 4.523600 4.426444 9.457506 5.611105 48 H 3.437458 5.723886 5.403286 10.209723 6.515718 21 22 23 24 25 21 C 0.000000 22 C 1.385797 0.000000 23 C 2.410774 1.403853 0.000000 24 C 2.796881 2.435003 1.402795 0.000000 25 C 2.421360 2.795017 2.409446 1.386438 0.000000 26 C 7.982298 9.012098 8.954147 7.850986 6.652273 27 C 8.628576 9.519428 9.259185 8.044196 6.978165 28 C 10.014522 10.902742 10.615020 9.377446 8.339073 29 C 10.791276 11.781003 11.618715 10.433377 9.310864 30 C 10.289009 11.382936 11.384897 10.291938 9.075052 31 C 8.936257 10.057251 10.123727 9.083696 7.831488 32 H 7.966047 8.405476 8.125791 7.367871 6.872233 33 H 9.091921 10.050240 10.096705 9.193944 8.142909 34 H 5.023250 5.917040 5.768676 4.669565 3.478880 35 H 6.795420 8.062076 8.381995 7.527225 6.154626 36 H 2.938751 4.260137 5.276629 5.291266 4.291224 37 H 1.085170 2.134642 3.390293 3.881852 3.409435 38 H 2.148400 1.085025 2.162434 3.417394 3.880012 39 H 3.882103 3.417823 2.161739 1.085238 2.149921 40 H 3.403286 3.879563 3.393992 2.143180 1.084588 41 H 8.167806 8.942000 8.551039 7.286219 6.324634 42 H 11.868862 12.845858 12.653117 11.447185 10.348582 43 H 11.031532 12.178575 12.262247 11.213033 9.962089 44 H 7.079416 8.233162 8.545521 7.782618 6.554186 45 H 5.415811 6.510019 6.812344 6.114055 4.936967 46 H 6.430708 7.414484 7.280683 6.118984 4.888986 47 H 6.821064 7.976074 8.114643 7.139109 5.824217 48 H 7.828593 8.925179 8.907748 7.788211 6.509544 26 27 28 29 30 26 C 0.000000 27 C 1.395175 0.000000 28 C 2.409318 1.387379 0.000000 29 C 2.828336 2.432140 1.387923 0.000000 30 C 2.445795 2.789423 2.384920 1.391708 0.000000 31 C 1.396586 2.382448 2.725988 2.397733 1.386787 32 H 5.510259 5.410059 6.184721 6.974997 7.055736 33 H 3.015922 3.487562 3.853617 3.843196 3.411985 34 H 3.190564 3.614737 5.001172 5.879482 5.630086 35 H 2.773495 4.065294 5.027756 5.079228 4.113048 36 H 7.289298 8.296767 9.594091 10.034954 9.224487 37 H 8.292216 9.081093 10.455797 11.119728 10.492545 38 H 9.989557 10.540493 11.925821 12.776416 12.334336 39 H 8.071621 8.077861 9.353295 10.500675 10.502399 40 H 5.839747 6.052996 7.390051 8.406793 8.259269 41 H 2.148482 1.083028 2.148574 3.407525 3.872350 42 H 3.912914 3.409669 2.151443 1.084756 2.164572 43 H 3.414239 3.873737 3.382679 2.164461 1.084806 44 H 2.745277 3.981895 4.912763 4.967968 4.041554 45 H 3.452902 4.463044 5.681939 6.109243 5.417189 46 H 3.305175 3.666883 4.750673 5.439053 5.198521 47 H 3.985712 4.738190 5.654049 5.955265 5.371103 48 H 2.632207 3.198665 3.940566 4.227380 3.805963 31 32 33 34 35 31 C 0.000000 32 H 6.373646 0.000000 33 H 2.964297 4.166209 0.000000 34 H 4.424501 5.001905 4.933023 0.000000 35 H 2.828858 7.094185 4.701586 3.468449 0.000000 36 H 7.856405 8.810368 8.563478 5.159881 5.217094 37 H 9.114437 8.426631 9.275849 5.548596 6.812043 38 H 10.992835 9.158303 10.893484 6.936644 8.932463 39 H 9.374404 7.416974 9.464718 4.975013 8.064211 40 H 7.075306 6.514814 7.554887 2.723747 5.612684 41 H 3.371598 5.054225 4.073877 3.183217 4.549557 42 H 3.391804 7.731919 4.605734 6.935647 6.088733 43 H 2.138773 7.863464 3.942703 6.550245 4.581109 44 H 2.809464 5.167444 2.691687 3.639356 2.545594 45 H 4.100706 4.615491 3.794426 2.550317 3.036709 46 H 4.210000 7.358560 6.142465 2.673907 3.062753 47 H 4.377281 8.554954 6.713612 3.896363 2.508425 48 H 3.002502 7.774098 5.566718 3.752287 2.480122 36 37 38 39 40 36 H 0.000000 37 H 2.324439 0.000000 38 H 4.724124 2.459826 0.000000 39 H 6.304535 4.967052 4.313163 0.000000 40 H 4.759631 4.306110 4.964574 2.474447 0.000000 41 H 8.185451 8.730698 9.983350 7.219039 5.359170 42 H 11.102289 12.204036 13.846284 11.471412 9.424318 43 H 9.746281 11.152980 13.100217 11.474447 9.185183 44 H 6.037063 7.087542 9.036010 8.302489 6.124913 45 H 4.848977 5.510606 7.320289 6.692449 4.646412 46 H 5.809105 6.871712 8.443271 6.341564 4.000471 47 H 5.420488 7.014162 8.912314 7.548944 5.149801 48 H 6.726895 8.117402 9.919536 8.045244 5.661372 41 42 43 44 45 41 H 0.000000 42 H 4.294042 0.000000 43 H 4.956749 2.520917 0.000000 44 H 4.470050 5.964216 4.522533 0.000000 45 H 4.538365 7.164752 6.073330 1.770305 0.000000 46 H 3.529350 6.399251 6.026476 4.764669 4.438447 47 H 4.927729 6.874670 5.939618 4.896108 4.861983 48 H 3.583421 5.131398 4.494564 4.388622 4.745060 46 47 48 46 H 0.000000 47 H 1.775687 0.000000 48 H 1.775266 1.772423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312082 0.0733937 0.0659127 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.9197925739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3130.8654897240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.033123 -0.000151 -0.003784 Rot= 0.999999 -0.000296 -0.000493 0.000932 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3497 3356. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 3042 2470. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26068858 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000469648 0.000961305 -0.000285947 2 9 -0.000834384 0.000601500 0.000412263 3 9 -0.001598719 0.000455128 0.000726235 4 8 -0.002804588 0.000402011 0.000587412 5 7 0.000018013 -0.001460670 0.001547819 6 7 -0.000433517 -0.001347434 0.000864934 7 7 -0.001545729 -0.000091413 -0.000680281 8 7 -0.000326474 0.001108691 0.000388339 9 7 -0.000712999 0.000595951 -0.000779125 10 6 -0.002312334 0.000216222 -0.001311644 11 6 0.002745040 0.001702621 0.000232416 12 6 0.001725105 -0.000201322 -0.000391809 13 6 0.000722704 -0.000027900 0.000436778 14 6 0.000799525 -0.000071342 0.000365050 15 6 -0.000060787 -0.000298991 0.000299709 16 6 0.000558002 -0.000529476 -0.000726878 17 6 -0.000019129 -0.000297875 -0.000102696 18 6 0.000534808 -0.000046439 -0.000158433 19 6 0.001134590 -0.001061550 0.001441169 20 6 0.000444971 -0.000083621 0.000153465 21 6 0.000588106 -0.000397332 -0.000964682 22 6 0.000391214 -0.000066433 -0.001168518 23 6 0.000115630 0.000106440 0.000002271 24 6 -0.001180520 0.000420683 0.000825962 25 6 -0.000779736 0.000228341 0.000273863 26 6 0.000206492 -0.000103947 -0.000669803 27 6 -0.000270067 -0.000002950 0.000337087 28 6 0.001552002 -0.000297392 -0.000873614 29 6 0.000098208 -0.000151886 -0.000015415 30 6 0.000056407 -0.000122411 0.000237477 31 6 0.000823904 0.000150158 -0.000345941 32 1 -0.000289949 -0.000039596 -0.000156385 33 1 0.000190191 0.000021758 -0.000454622 34 1 0.001305764 -0.000532684 -0.000857481 35 1 -0.000223022 0.000293782 -0.000062085 36 1 0.000145012 -0.000114185 -0.000120786 37 1 -0.000185034 0.000264371 -0.000159769 38 1 0.000431761 -0.000178948 0.000072774 39 1 0.000072644 -0.000007293 0.000388143 40 1 -0.000322676 0.000339918 -0.000158078 41 1 -0.000007663 0.000193136 0.000210131 42 1 0.000204333 -0.000095568 0.000106973 43 1 -0.000168056 0.000006230 0.000122154 44 1 -0.000423757 0.000343809 -0.000646606 45 1 0.000027863 -0.000454254 0.000777481 46 1 0.000173550 0.000242002 0.000040682 47 1 -0.000158482 -0.000398734 0.000029377 48 1 0.000061432 -0.000172412 0.000210635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804588 RMS 0.000711271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003008205 RMS 0.000557496 Search for a local minimum. Step number 4 out of a maximum of 270 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= -1.27D-04 DEPred=-3.46D-04 R= 3.67D-01 Trust test= 3.67D-01 RLast= 2.47D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00513 0.00642 0.00828 Eigenvalues --- 0.01147 0.01204 0.01294 0.01500 0.01663 Eigenvalues --- 0.01701 0.01718 0.01761 0.01802 0.01898 Eigenvalues --- 0.02015 0.02066 0.02082 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02177 0.02182 0.02199 Eigenvalues --- 0.02204 0.02210 0.02217 0.02226 0.02231 Eigenvalues --- 0.02242 0.02247 0.02275 0.02353 0.02397 Eigenvalues --- 0.02470 0.02524 0.02559 0.04347 0.04557 Eigenvalues --- 0.04961 0.05393 0.05566 0.05602 0.05626 Eigenvalues --- 0.05907 0.06691 0.07432 0.09429 0.12444 Eigenvalues --- 0.15442 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16055 0.16373 0.16386 Eigenvalues --- 0.17507 0.19045 0.20819 0.21854 0.22036 Eigenvalues --- 0.22355 0.22660 0.23237 0.23496 0.23722 Eigenvalues --- 0.23730 0.24326 0.24620 0.24922 0.24986 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25118 Eigenvalues --- 0.26353 0.27330 0.28747 0.29178 0.29811 Eigenvalues --- 0.30580 0.31516 0.33315 0.34348 0.34442 Eigenvalues --- 0.34457 0.34581 0.34695 0.34809 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35441 Eigenvalues --- 0.35634 0.35862 0.35889 0.35952 0.36111 Eigenvalues --- 0.38074 0.40743 0.41271 0.41674 0.42338 Eigenvalues --- 0.42863 0.43026 0.44625 0.45351 0.46255 Eigenvalues --- 0.46565 0.46736 0.46849 0.46869 0.47540 Eigenvalues --- 0.47746 0.47889 0.48208 0.49557 0.52150 Eigenvalues --- 0.52424 0.53452 0.54287 0.55985 0.59612 Eigenvalues --- 0.63396 0.64142 1.26153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.97361888D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38556 0.26549 0.26553 0.08342 Iteration 1 RMS(Cart)= 0.05274409 RMS(Int)= 0.00025370 Iteration 2 RMS(Cart)= 0.00077208 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27994 0.00004 0.00246 -0.00102 0.00144 3.28138 R2 3.23938 0.00051 0.00112 0.00036 0.00149 3.24087 R3 2.56005 0.00105 0.00174 0.00019 0.00193 2.56198 R4 2.54742 -0.00180 -0.00377 0.00002 -0.00375 2.54367 R5 2.65837 -0.00120 -0.00348 0.00016 -0.00333 2.65505 R6 1.85163 -0.00079 -0.00324 0.00057 -0.00267 1.84896 R7 2.55106 -0.00139 -0.00007 -0.00118 -0.00125 2.54981 R8 2.53862 0.00160 0.00222 0.00069 0.00291 2.54153 R9 2.73009 -0.00190 -0.00364 -0.00048 -0.00412 2.72597 R10 2.49740 -0.00012 -0.00027 -0.00004 -0.00031 2.49710 R11 2.56741 -0.00028 -0.00036 -0.00015 -0.00051 2.56691 R12 2.50196 -0.00301 -0.00275 -0.00135 -0.00410 2.49786 R13 2.46528 -0.00068 -0.00139 0.00012 -0.00127 2.46401 R14 2.60172 -0.00070 -0.00060 -0.00031 -0.00091 2.60081 R15 2.19917 -0.00120 -0.00058 -0.00018 -0.00076 2.19841 R16 2.04453 -0.00033 -0.00022 -0.00040 -0.00062 2.04391 R17 2.04157 0.00022 0.00036 0.00007 0.00043 2.04200 R18 2.93951 -0.00119 -0.00049 -0.00092 -0.00141 2.93810 R19 2.05929 0.00069 0.00077 0.00058 0.00135 2.06064 R20 2.06027 0.00086 0.00091 0.00029 0.00121 2.06147 R21 2.95650 -0.00132 -0.00174 -0.00012 -0.00186 2.95464 R22 2.87264 -0.00004 0.00083 -0.00091 -0.00008 2.87256 R23 2.89694 0.00013 -0.00016 0.00022 0.00005 2.89699 R24 2.84123 -0.00144 -0.00165 -0.00069 -0.00234 2.83889 R25 2.06464 0.00036 0.00067 0.00010 0.00077 2.06542 R26 2.06452 0.00000 -0.00019 -0.00004 -0.00023 2.06429 R27 2.06472 0.00035 0.00028 0.00033 0.00061 2.06533 R28 2.06592 -0.00025 -0.00000 -0.00020 -0.00021 2.06571 R29 2.59146 0.00017 0.00012 0.00006 0.00018 2.59164 R30 2.04319 -0.00015 -0.00014 -0.00017 -0.00030 2.04289 R31 2.77210 -0.00011 -0.00016 0.00010 -0.00006 2.77204 R32 2.69880 0.00088 0.00086 0.00058 0.00144 2.70024 R33 2.65340 -0.00103 -0.00095 -0.00061 -0.00156 2.65184 R34 2.65336 -0.00137 -0.00100 -0.00087 -0.00187 2.65149 R35 2.61878 0.00029 -0.00019 0.00035 0.00015 2.61893 R36 2.05067 0.00019 0.00040 0.00008 0.00048 2.05116 R37 2.65290 -0.00105 -0.00062 -0.00080 -0.00142 2.65148 R38 2.05040 0.00001 0.00020 -0.00007 0.00013 2.05053 R39 2.65090 -0.00075 -0.00066 -0.00049 -0.00115 2.64975 R40 2.61999 0.00043 -0.00010 0.00043 0.00034 2.62032 R41 2.05080 -0.00009 0.00013 -0.00016 -0.00003 2.05077 R42 2.04957 0.00012 0.00015 0.00001 0.00016 2.04973 R43 2.63650 -0.00052 -0.00012 -0.00051 -0.00063 2.63587 R44 2.63917 0.00013 -0.00017 0.00020 0.00003 2.63920 R45 2.62177 -0.00004 0.00048 -0.00027 0.00020 2.62197 R46 2.04663 -0.00002 -0.00008 0.00005 -0.00003 2.04660 R47 2.62279 -0.00027 0.00038 -0.00035 0.00003 2.62282 R48 2.62995 0.00022 -0.00010 0.00024 0.00015 2.63009 R49 2.04989 -0.00010 0.00000 -0.00012 -0.00012 2.04977 R50 2.62065 -0.00029 -0.00028 -0.00013 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2.07710 A74 2.13647 -0.00010 -0.00144 0.00031 -0.00113 2.13534 A75 2.06272 0.00007 0.00105 -0.00017 0.00088 2.06360 A76 2.10213 -0.00026 -0.00213 0.00008 -0.00206 2.10007 A77 2.11834 0.00019 0.00108 0.00010 0.00118 2.11951 A78 2.08220 0.00002 -0.00015 0.00013 -0.00002 2.08218 A79 2.11808 0.00019 0.00114 0.00006 0.00120 2.11928 A80 2.08291 -0.00021 -0.00099 -0.00019 -0.00118 2.08173 A81 2.08199 0.00044 0.00074 0.00063 0.00137 2.08335 A82 2.05482 -0.00016 -0.00042 -0.00020 -0.00062 2.05420 A83 2.14632 -0.00028 -0.00032 -0.00045 -0.00077 2.14555 A84 3.13922 0.00019 0.00091 0.00324 0.00415 3.14338 A85 3.14585 -0.00024 -0.00267 -0.00131 -0.00397 3.14188 D1 0.00859 -0.00043 -0.00494 -0.00386 -0.00879 -0.00020 D2 3.13361 0.00001 0.00793 -0.00516 0.00278 3.13639 D3 0.00202 0.00035 0.00314 0.00378 0.00692 0.00894 D4 -3.11472 0.00019 0.00353 0.00170 0.00523 -3.10949 D5 1.29155 -0.00012 -0.02729 0.00439 -0.02290 1.26865 D6 -0.82121 0.00084 -0.02521 0.00324 -0.02197 -0.84318 D7 -2.92733 -0.00012 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-1.09202 D62 1.00483 0.00022 -0.00190 -0.00094 -0.00284 1.00199 D63 2.35989 -0.00025 0.00038 -0.00464 -0.00425 2.35564 D64 -0.79986 0.00023 0.01447 -0.00605 0.00843 -0.79143 D65 -1.78226 -0.00010 -0.00483 -0.00384 -0.00868 -1.79093 D66 1.34117 0.00038 0.00926 -0.00525 0.00401 1.34518 D67 0.29753 0.00017 0.00008 -0.00424 -0.00417 0.29337 D68 -2.86222 0.00065 0.01417 -0.00565 0.00852 -2.85370 D69 -0.01179 -0.00021 -0.00092 -0.00308 -0.00401 -0.01580 D70 3.14040 -0.00015 -0.00047 -0.00156 -0.00203 3.13837 D71 3.10238 -0.00003 -0.00131 -0.00079 -0.00210 3.10028 D72 -0.02862 0.00003 -0.00085 0.00073 -0.00012 -0.02874 D73 2.84991 0.00008 -0.00023 0.00152 0.00130 2.85121 D74 -0.28863 0.00007 -0.00074 0.00131 0.00057 -0.28806 D75 -0.30279 0.00001 -0.00069 -0.00008 -0.00078 -0.30357 D76 2.84185 -0.00000 -0.00121 -0.00030 -0.00150 2.84035 D77 3.13483 -0.00003 -0.00187 0.00004 -0.00183 3.13300 D78 -0.02445 -0.00008 -0.00342 -0.00044 -0.00386 -0.02831 D79 -0.00979 -0.00002 -0.00137 0.00026 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D98 -3.13126 -0.00005 -0.00129 -0.00031 -0.00160 -3.13286 D99 3.13672 0.00003 0.00056 0.00037 0.00092 3.13764 D100 0.00547 -0.00002 -0.00066 0.00007 -0.00058 0.00488 D101 -3.10441 0.00004 0.00140 0.00143 0.00283 -3.10158 D102 0.03364 0.00000 -0.00136 0.00153 0.00016 0.03380 D103 0.00541 -0.00016 -0.00209 -0.00229 -0.00438 0.00104 D104 -3.13973 -0.00020 -0.00486 -0.00218 -0.00704 3.13642 D105 -0.02706 0.00004 -0.00245 0.00132 -0.00114 -0.02820 D106 3.10313 -0.00006 -0.00206 -0.00125 -0.00331 3.09982 D107 -3.13621 0.00027 0.00113 0.00516 0.00629 -3.12992 D108 -0.00601 0.00017 0.00152 0.00259 0.00411 -0.00190 D109 3.13716 0.00008 0.00130 0.00095 0.00225 3.13941 D110 -0.00142 0.00005 0.00141 0.00044 0.00185 0.00042 D111 -0.00086 0.00012 0.00410 0.00085 0.00494 0.00408 D112 -3.13944 0.00009 0.00421 0.00034 0.00454 -3.13491 D113 -3.14089 0.00004 0.00009 0.00074 0.00083 -3.14006 D114 0.00191 -0.00005 -0.00078 -0.00060 -0.00139 0.00052 D115 -0.00232 0.00007 -0.00002 0.00125 0.00124 -0.00108 D116 3.14047 -0.00002 -0.00089 -0.00009 -0.00098 3.13949 D117 0.00184 -0.00007 -0.00060 -0.00099 -0.00159 0.00024 D118 -3.14064 -0.00009 -0.00017 -0.00187 -0.00204 3.14050 D119 -3.14097 0.00002 0.00029 0.00036 0.00065 -3.14032 D120 -0.00026 -0.00001 0.00071 -0.00052 0.00020 -0.00006 D121 3.13276 -0.00015 0.00022 -0.00348 -0.00326 3.12950 D122 0.00240 -0.00005 -0.00017 -0.00095 -0.00112 0.00128 D123 -0.00796 -0.00012 -0.00020 -0.00262 -0.00282 -0.01078 D124 -3.13833 -0.00003 -0.00059 -0.00009 -0.00068 -3.13901 Item Value Threshold Converged? Maximum Force 0.003008 0.000002 NO RMS Force 0.000557 0.000001 NO Maximum Displacement 0.234579 0.000006 NO RMS Displacement 0.052882 0.000004 NO Predicted change in Energy=-1.997068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002414 7.953228 6.692585 2 9 0 -2.015001 10.812186 2.836258 3 9 0 2.441329 9.483171 0.035637 4 8 0 1.049667 8.391265 4.490412 5 7 0 1.092556 11.145911 5.101090 6 7 0 2.104062 10.857315 5.946181 7 7 0 2.735259 12.447769 4.464676 8 7 0 -0.526804 7.363448 6.476526 9 7 0 3.823083 4.305105 11.929865 10 6 0 3.061644 11.665025 5.525758 11 6 0 1.487292 12.085210 4.223190 12 6 0 -0.141034 10.399284 5.142046 13 6 0 -0.085719 9.165369 4.197736 14 6 0 -1.389168 8.318943 4.368632 15 6 0 -1.383305 7.100887 3.437791 16 6 0 -1.518447 7.865939 5.795134 17 6 0 -2.208573 7.269045 8.050124 18 6 0 -0.889885 7.027698 7.760903 19 6 0 3.021553 4.769313 11.225991 20 6 0 0.111944 6.452995 8.665251 21 6 0 -0.097078 6.415409 10.052380 22 6 0 0.851952 5.860834 10.896446 23 6 0 2.038387 5.338678 10.359401 24 6 0 2.263284 5.378251 8.975931 25 6 0 1.304609 5.931969 8.141042 26 6 0 0.055023 9.648007 2.763184 27 6 0 1.190506 9.325363 2.020104 28 6 0 1.333707 9.809111 0.727588 29 6 0 0.378439 10.617340 0.127090 30 6 0 -0.759626 10.945864 0.857809 31 6 0 -0.900659 10.460306 2.148901 32 1 0 4.029241 11.694372 6.008183 33 1 0 0.840226 12.472169 3.449098 34 1 0 0.861956 7.947260 5.341848 35 1 0 -2.244828 8.954896 4.127807 36 1 0 -2.749674 7.065004 8.963493 37 1 0 -1.000265 6.838887 10.480243 38 1 0 0.686603 5.836993 11.968602 39 1 0 3.182416 4.973350 8.564889 40 1 0 1.469868 5.957796 7.069346 41 1 0 1.958746 8.701741 2.460353 42 1 0 0.524891 10.978959 -0.885007 43 1 0 -1.538418 11.574760 0.439522 44 1 0 -0.967271 11.058019 4.872849 45 1 0 -0.276818 10.071190 6.173523 46 1 0 -0.505708 6.481331 3.635925 47 1 0 -2.281311 6.497141 3.591303 48 1 0 -1.355594 7.418912 2.392316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901008 0.000000 3 F 8.734415 5.428502 0.000000 4 O 4.632580 4.241376 4.793120 0.000000 5 N 5.430917 3.859760 5.499337 2.821850 0.000000 6 N 5.921733 5.161427 6.077545 3.051625 1.349299 7 N 7.621376 5.281273 5.337755 4.392848 2.190509 8 N 2.554049 5.230685 7.401897 2.736113 4.338338 9 N 9.344801 12.614238 13.045852 8.929389 10.044131 10 C 7.204978 5.808017 5.940261 3.979635 2.080175 11 C 6.582450 3.976207 5.021592 3.729364 1.344920 12 C 4.071223 2.999817 5.795108 2.423744 1.442523 13 C 4.025005 2.878846 4.879553 1.404990 2.475263 14 C 2.852554 2.992673 5.899405 2.442944 3.832388 15 C 3.733856 3.812429 5.646039 2.948294 5.025800 16 C 1.736432 4.204983 7.174055 2.928050 4.249382 17 C 1.714993 6.306799 9.526592 4.954499 5.884246 18 C 2.541788 6.311921 8.763907 4.039466 5.288133 19 C 8.183963 11.500904 12.156526 7.897778 9.049665 20 C 3.980117 7.583112 9.438126 4.697392 5.973968 21 C 4.700434 8.665015 10.779137 6.012862 6.950406 22 C 6.075088 9.884428 11.558746 6.890533 7.847043 23 C 6.759518 10.148247 11.131903 6.688862 7.891032 24 C 6.290608 9.248078 9.839254 5.538140 7.046339 25 C 4.973324 7.935808 8.921926 4.409108 6.039161 26 C 5.259314 2.376058 3.627829 2.356275 2.964118 27 C 6.426151 3.626571 2.351078 2.644768 3.580009 28 C 7.604435 4.082461 1.346053 4.031105 4.579597 29 C 7.850693 3.620236 2.355890 4.944142 5.052725 30 C 6.930410 2.346934 3.614077 4.795344 4.634224 31 C 5.598918 1.355742 4.073029 3.683392 3.627449 32 H 7.994293 6.882747 6.563701 4.700213 3.122137 33 H 6.760689 3.359083 4.811378 4.216868 2.133474 34 H 4.093639 4.771022 5.745373 0.978426 3.215977 35 H 2.855759 2.273861 6.243797 3.361973 4.109253 36 H 2.451498 7.219704 10.606633 6.016844 6.806959 37 H 4.426817 8.674520 11.310464 6.518449 7.201781 38 H 6.776698 10.744808 12.600370 7.910717 8.689771 39 H 7.115990 9.691354 9.676561 5.729932 7.380103 40 H 4.911720 7.323144 7.927487 3.570607 5.561738 41 H 6.563930 4.515080 2.592829 2.245877 3.701046 42 H 8.889141 4.508512 2.599558 5.988880 6.015270 43 H 7.372895 2.559882 4.514007 5.765634 5.369930 44 H 4.134365 2.303448 6.123505 3.365393 2.074297 45 H 3.490567 3.835061 6.738526 2.722971 2.044584 46 H 4.212267 4.655506 5.536980 2.607142 5.143876 47 H 3.501161 4.388692 6.622874 3.935926 5.939149 48 H 4.635711 3.485141 4.922573 3.336579 5.217414 6 7 8 9 10 6 N 0.000000 7 N 2.263363 0.000000 8 N 4.405658 6.367018 0.000000 9 N 9.038305 11.100242 7.616685 0.000000 10 C 1.321406 1.358348 5.681943 9.785744 0.000000 11 C 2.203822 1.321812 5.606170 11.197268 2.086103 12 C 2.428349 3.595578 3.338555 9.946241 3.465037 13 C 3.273359 4.336280 2.938428 9.934118 4.232944 14 C 4.597243 5.836723 2.469789 10.022510 5.687260 15 C 5.706531 6.826874 3.168035 10.345927 6.704366 16 C 4.700395 6.391972 1.303897 8.879550 5.956748 17 C 5.991751 8.007253 2.305097 7.760039 7.312473 18 C 5.188728 7.306432 1.376292 6.856007 6.489626 19 C 8.110607 10.235040 6.471305 1.163348 8.946793 20 C 5.546161 7.775855 2.455085 5.389220 6.761834 21 C 6.437112 8.696778 3.724268 4.831770 7.617500 22 C 7.144069 9.396926 4.867700 3.509397 8.210704 23 C 7.066553 9.261349 5.075098 2.592252 8.027068 24 C 6.262977 8.399540 4.239413 3.508609 7.215580 25 C 5.451199 7.616960 2.858989 4.831623 6.541775 26 C 3.973972 4.232896 4.398481 11.259348 4.554113 27 C 4.312255 4.255775 5.163135 11.416515 4.611376 28 C 5.378280 4.784631 6.518670 12.727218 5.427026 29 C 6.074305 5.264953 7.191844 13.820831 6.119056 30 C 5.839528 5.242083 6.667675 13.700049 6.075282 31 C 4.858529 4.746865 5.334664 12.484691 5.343628 32 H 2.100196 2.150444 6.303474 9.471541 1.081591 33 H 3.231170 2.150150 6.093695 12.145854 3.146219 34 H 3.221252 4.953108 1.885997 8.089224 4.323682 35 H 5.083161 6.092202 3.316744 10.923013 6.120271 36 H 6.858903 8.904943 3.348914 7.721240 8.170045 37 H 6.807520 9.033313 4.065597 5.637920 8.021075 38 H 7.967582 10.208244 5.827977 3.490801 9.006498 39 H 6.530047 8.536898 4.881817 3.489995 7.350470 40 H 5.066457 7.106706 2.512765 5.647447 6.122816 41 H 4.101050 4.318913 4.909036 10.605556 4.403878 42 H 7.012397 5.971787 8.268624 14.820234 6.928471 43 H 6.641211 5.935346 7.429934 14.615798 6.858463 44 H 3.259663 3.975769 4.051622 10.878916 4.126366 45 H 2.517591 4.200107 2.736086 9.120986 3.755694 46 H 5.594410 6.840255 2.974490 9.605406 6.570248 47 H 6.617254 7.831905 3.486157 10.564102 7.680905 48 H 6.035047 6.805818 4.167822 11.290674 6.881854 11 12 13 14 15 11 C 0.000000 12 C 2.517557 0.000000 13 C 3.316698 1.554775 0.000000 14 C 4.741302 2.546336 1.563529 0.000000 15 C 5.805227 3.914990 2.554081 1.533023 0.000000 16 C 5.413661 2.956624 2.508567 1.502276 2.482062 17 C 7.176371 4.746581 4.789932 3.914984 4.688599 18 C 6.613986 4.334371 4.232313 3.663891 4.351795 19 C 10.242829 8.872030 8.853068 8.892565 9.246355 20 C 7.303790 5.296240 5.230175 4.918946 5.475570 21 C 8.284705 6.323335 6.468327 6.131715 6.773259 22 C 9.147616 7.395719 7.528073 7.326477 7.884519 23 C 9.136328 7.588175 7.557877 7.517940 7.919725 24 C 8.256756 6.759452 6.533852 6.573833 6.850992 25 C 7.296939 5.571424 5.285598 5.213939 5.541825 26 C 3.181662 2.502367 1.520095 2.535658 3.001949 27 C 3.543787 3.559892 2.529117 3.630866 3.685463 28 C 4.174140 4.691546 3.804090 4.784543 4.697002 29 C 4.490237 5.046503 4.346703 5.137873 5.141004 30 C 4.203872 4.363038 3.844403 4.429776 4.672165 31 C 3.556023 3.088637 2.557091 3.122704 3.630410 32 H 3.130568 4.451812 5.158145 6.590963 7.550011 33 H 1.080578 2.850579 3.514649 4.802606 5.813337 34 H 4.331868 2.656752 1.921163 2.480495 3.063164 35 H 4.872032 2.746068 2.170471 1.092971 2.157705 36 H 8.100916 5.703147 5.849840 4.953392 5.692244 37 H 8.535958 6.473874 6.761568 6.300286 7.057726 38 H 9.983623 8.252353 8.488870 8.260051 8.868860 39 H 8.503079 7.225090 6.879371 7.049890 7.187444 40 H 6.756191 5.102578 4.577610 4.587260 4.757672 41 H 3.844181 3.805550 2.722736 3.872544 3.832418 42 H 5.314478 6.091375 5.431044 6.191933 6.112875 43 H 4.871511 5.044617 4.694643 5.104951 5.387876 44 H 2.738989 1.090443 2.194318 2.816872 4.229818 45 H 3.312426 1.090884 2.181917 2.750513 4.187032 46 H 5.976654 4.213282 2.774182 2.166606 1.092375 47 H 6.769650 4.712993 3.508251 2.172354 1.092927 48 H 5.762676 4.233059 2.814647 2.171867 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432599 0.000000 18 C 2.227551 1.371436 0.000000 19 C 7.726247 6.609766 5.692670 0.000000 20 C 3.590565 2.535571 1.466899 4.225872 0.000000 21 C 4.716828 3.032512 2.500861 3.716565 1.403293 22 C 5.971819 4.410376 3.771896 2.450957 2.424149 23 C 6.314321 5.205358 4.263773 1.428905 2.796968 24 C 5.532409 4.942644 3.760246 2.451234 2.424842 25 C 4.148876 3.760118 2.482122 3.717065 1.403107 26 C 3.852829 6.223750 5.721543 10.208871 6.711612 27 C 4.870236 7.221034 6.524114 10.433537 7.319274 28 C 6.131127 8.521691 7.883409 11.767109 8.704178 29 C 6.579902 8.982104 8.530491 12.820728 9.503314 30 C 5.868469 8.206574 7.938621 12.646988 9.049954 31 C 4.517457 6.835146 6.578562 11.408975 7.716652 32 H 6.743821 7.916020 7.003404 8.729112 7.062383 33 H 5.681952 7.585323 7.157318 11.161194 7.998069 34 H 2.424541 4.150047 3.125119 7.027542 3.720263 35 H 2.119772 4.269424 4.330051 9.779473 5.692300 36 H 3.492266 1.081049 2.215047 6.610307 2.941490 37 H 4.824272 2.747821 2.728121 4.584135 2.163358 38 H 6.862257 5.078118 4.648422 2.672715 3.409079 39 H 6.175494 5.882003 4.631455 2.673756 3.409870 40 H 3.767579 4.026441 2.681674 4.593247 2.153158 41 H 4.889806 7.117915 6.246035 9.665918 6.853342 42 H 7.647902 10.053450 9.610713 13.837243 10.576498 43 H 6.514471 8.769809 8.642857 13.544569 9.829485 44 H 3.368052 5.098258 4.958863 9.788818 6.062447 45 H 2.558896 3.886557 3.486899 8.032222 4.410349 46 H 2.757710 4.796394 4.178702 8.542931 5.067190 47 H 2.704152 4.525728 4.427541 9.454851 5.610219 48 H 3.435917 5.723707 5.402930 10.208506 6.514321 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.411188 1.403102 0.000000 24 C 2.793877 2.431691 1.402188 0.000000 25 C 2.419019 2.793243 2.410713 1.386615 0.000000 26 C 7.975287 9.007093 8.955811 7.855282 6.655205 27 C 8.639628 9.534518 9.282049 8.069330 6.999574 28 C 10.025772 10.919096 10.642047 9.409134 8.366145 29 C 10.788592 11.782512 11.632708 10.454793 9.329197 30 C 10.271520 11.367891 11.381989 10.297583 9.079962 31 C 8.914702 10.037247 10.113426 9.079987 7.827822 32 H 7.826205 8.247451 7.955592 7.198577 6.721458 33 H 9.009229 9.958558 10.003728 9.104650 8.062519 34 H 5.045337 5.933535 5.776204 4.665843 3.477475 35 H 6.794290 8.060877 8.381869 7.524611 6.151638 36 H 2.940053 4.261225 5.277717 5.289144 4.289220 37 H 1.085425 2.135537 3.390964 3.879068 3.406876 38 H 2.149565 1.085093 2.159900 3.413568 3.878294 39 H 3.879078 3.413920 2.159291 1.085220 2.150524 40 H 3.400474 3.877875 3.395730 2.144866 1.084671 41 H 8.191008 8.970140 8.585540 7.320594 6.353721 42 H 11.867572 12.849312 12.670444 11.472927 10.370614 43 H 11.004699 12.153603 12.250969 11.212490 9.961792 44 H 7.009893 8.161129 8.476266 7.715668 6.489908 45 H 5.333157 6.427069 6.728924 6.027378 4.848215 46 H 6.429791 7.412383 7.278956 6.115535 4.886218 47 H 6.820781 7.974166 8.112273 7.134387 5.820512 48 H 7.827353 8.923065 8.906229 7.784893 6.506576 26 27 28 29 30 26 C 0.000000 27 C 1.394844 0.000000 28 C 2.409282 1.387485 0.000000 29 C 2.827224 2.431493 1.387937 0.000000 30 C 2.445106 2.789259 2.385625 1.391786 0.000000 31 C 1.396604 2.382783 2.727009 2.397597 1.386570 32 H 5.523769 5.438326 6.221317 7.005398 7.072472 33 H 3.010467 3.473774 3.839534 3.832672 3.406452 34 H 3.192677 3.611246 4.998043 5.878504 5.632740 35 H 2.762592 4.047367 5.009700 5.064681 4.106419 36 H 7.278878 8.297283 9.593449 10.024281 9.204537 37 H 8.279963 9.086033 10.458678 11.106994 10.465009 38 H 9.983107 10.554395 11.939717 12.773726 12.314295 39 H 8.080395 8.108140 9.392848 10.531541 10.517115 40 H 5.844867 6.075640 7.420853 8.431932 8.272524 41 H 2.147391 1.083013 2.149282 3.407493 3.872181 42 H 3.911714 3.408385 2.150161 1.084692 2.165291 43 H 3.413332 3.873635 3.383726 2.165319 1.084892 44 H 2.735672 3.974449 4.902801 4.952511 4.021970 45 H 3.452480 4.467683 5.685129 6.106308 5.408787 46 H 3.332257 3.684636 4.787065 5.495472 5.264453 47 H 4.009014 4.745632 5.677883 6.004255 5.438626 48 H 2.663878 3.202456 3.964431 4.285797 3.892208 31 32 33 34 35 31 C 0.000000 32 H 6.381292 0.000000 33 H 2.961214 4.162174 0.000000 34 H 4.429122 4.951418 4.904873 0.000000 35 H 2.826503 7.099611 4.727517 3.484441 0.000000 36 H 7.834897 8.724597 8.516653 5.190238 5.216361 37 H 9.084925 8.298855 9.195558 5.576689 6.810277 38 H 10.969091 9.000484 10.799588 6.956856 8.932674 39 H 9.377798 7.240579 9.374937 4.961519 8.061971 40 H 7.078331 6.370617 7.479285 2.704029 5.606623 41 H 3.371313 5.082310 4.055223 3.174146 4.529297 42 H 3.392019 7.765845 4.594952 6.933868 6.074248 43 H 2.137924 7.875475 3.939649 6.553880 4.578881 44 H 2.789550 5.163241 2.700728 3.639073 2.571063 45 H 4.091232 4.604802 3.799340 2.549425 3.050267 46 H 4.266084 7.305420 6.143011 2.632418 3.063497 47 H 4.437724 8.524997 6.742787 3.879094 2.515894 48 H 3.084849 7.768558 5.610153 3.727789 2.482320 36 37 38 39 40 36 H 0.000000 37 H 2.326390 0.000000 38 H 4.727228 2.462625 0.000000 39 H 6.302666 4.964235 4.308158 0.000000 40 H 4.755864 4.302569 4.962944 2.477621 0.000000 41 H 8.193837 8.748978 10.011590 7.256971 5.386191 42 H 11.092105 12.191604 13.844899 11.507837 9.453930 43 H 9.719214 11.114593 13.068755 11.484183 9.195359 44 H 5.987863 7.017481 8.963488 8.238583 6.064364 45 H 4.789165 5.433138 7.241515 6.608547 4.557786 46 H 5.810253 6.871472 8.442173 6.338056 3.995668 47 H 5.422385 7.015366 8.911983 7.543925 5.143832 48 H 6.726743 8.116480 9.918583 8.042075 5.656209 41 42 43 44 45 41 H 0.000000 42 H 4.293378 0.000000 43 H 4.956627 2.523212 0.000000 44 H 4.464724 5.948588 4.499735 0.000000 45 H 4.545412 7.161678 6.060621 1.772656 0.000000 46 H 3.519337 6.459847 6.101352 4.763307 4.402145 47 H 4.910947 6.928118 6.022277 4.916367 4.843518 48 H 3.554593 5.191436 4.595422 4.421191 4.742980 46 47 48 46 H 0.000000 47 H 1.776234 0.000000 48 H 1.774240 1.773184 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329453 0.0738472 0.0660817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5136807796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.4593062585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.004866 0.001046 0.002934 Rot= 1.000000 0.000142 -0.000137 -0.000065 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1273 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2833 2428. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26089072 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000004546 -0.000015774 -0.000140681 2 9 -0.000335837 -0.000114357 0.000066868 3 9 -0.000294603 0.000096704 0.000134613 4 8 -0.000661910 -0.000127110 0.000465905 5 7 -0.000291811 -0.000658217 0.000128374 6 7 -0.000044315 0.000089222 -0.000172661 7 7 -0.000290989 -0.000253859 0.000106067 8 7 0.000081178 0.000064136 -0.000250867 9 7 -0.000284651 0.000128180 -0.000127529 10 6 0.000153135 0.000148174 -0.000066141 11 6 0.000149272 0.000365460 0.000166669 12 6 0.000319350 0.000044240 0.000019956 13 6 0.000051489 0.000072775 0.000215402 14 6 0.000496149 0.000122434 0.000060997 15 6 0.000006053 -0.000007698 0.000069195 16 6 -0.000118500 0.000019272 0.000009537 17 6 0.000037246 0.000099426 0.000100729 18 6 0.000124683 -0.000104779 -0.000113635 19 6 0.000486719 -0.000218688 0.000192956 20 6 0.000101514 -0.000037220 0.000031224 21 6 0.000133662 -0.000094218 -0.000211903 22 6 0.000063615 -0.000005926 -0.000313027 23 6 -0.000082825 0.000018200 0.000092356 24 6 -0.000269766 0.000095970 0.000175759 25 6 -0.000174329 0.000062173 0.000085996 26 6 0.000064074 -0.000046489 -0.000156774 27 6 -0.000059621 -0.000099184 -0.000015259 28 6 0.000210060 -0.000033895 -0.000183615 29 6 0.000099655 -0.000037775 -0.000043949 30 6 0.000004968 -0.000057635 0.000082897 31 6 0.000187570 0.000075981 -0.000115421 32 1 0.000001055 0.000009360 -0.000003402 33 1 0.000032554 -0.000029083 -0.000129145 34 1 0.000093176 0.000131511 -0.000197012 35 1 -0.000089102 0.000242593 -0.000176949 36 1 0.000020069 0.000010255 -0.000015140 37 1 -0.000049544 0.000064590 -0.000032862 38 1 0.000090759 -0.000041071 0.000023257 39 1 0.000023671 -0.000003998 0.000083358 40 1 -0.000053740 0.000054704 -0.000022765 41 1 -0.000022256 0.000070122 0.000038973 42 1 0.000036332 -0.000024668 0.000027211 43 1 -0.000044468 0.000000305 0.000024971 44 1 0.000035809 0.000037144 -0.000109372 45 1 0.000009610 -0.000073844 0.000160041 46 1 0.000026631 0.000053045 0.000003665 47 1 -0.000026727 -0.000085883 0.000012237 48 1 0.000050389 -0.000004603 0.000018896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661910 RMS 0.000161642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770465 RMS 0.000133048 Search for a local minimum. Step number 5 out of a maximum of 270 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= -2.02D-04 DEPred=-2.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.5227D-01 4.1411D-01 Trust test= 1.01D+00 RLast= 1.38D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00331 0.00652 0.00762 0.00885 Eigenvalues --- 0.01137 0.01204 0.01308 0.01519 0.01687 Eigenvalues --- 0.01703 0.01711 0.01802 0.01807 0.02012 Eigenvalues --- 0.02051 0.02066 0.02127 0.02134 0.02154 Eigenvalues --- 0.02169 0.02170 0.02179 0.02193 0.02200 Eigenvalues --- 0.02204 0.02216 0.02223 0.02231 0.02240 Eigenvalues --- 0.02242 0.02259 0.02273 0.02357 0.02466 Eigenvalues --- 0.02513 0.02527 0.02591 0.04350 0.04567 Eigenvalues --- 0.05016 0.05389 0.05547 0.05608 0.05625 Eigenvalues --- 0.05904 0.06727 0.07500 0.09423 0.12552 Eigenvalues --- 0.15652 0.15896 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16114 0.16554 Eigenvalues --- 0.17248 0.19137 0.21027 0.21929 0.22002 Eigenvalues --- 0.22400 0.22841 0.23295 0.23500 0.23706 Eigenvalues --- 0.23814 0.24179 0.24592 0.24836 0.24979 Eigenvalues --- 0.24989 0.24995 0.25000 0.25000 0.25175 Eigenvalues --- 0.26243 0.27331 0.28800 0.29207 0.29959 Eigenvalues --- 0.30656 0.31850 0.33186 0.34317 0.34440 Eigenvalues --- 0.34457 0.34579 0.34669 0.34882 0.35281 Eigenvalues --- 0.35359 0.35360 0.35391 0.35424 0.35436 Eigenvalues --- 0.35637 0.35869 0.35893 0.35918 0.36106 Eigenvalues --- 0.39024 0.39568 0.40988 0.41573 0.42325 Eigenvalues --- 0.42983 0.43104 0.44488 0.45338 0.45526 Eigenvalues --- 0.46555 0.46683 0.46857 0.46880 0.47475 Eigenvalues --- 0.47755 0.47860 0.48033 0.49344 0.51994 Eigenvalues --- 0.52273 0.53435 0.54247 0.56110 0.59385 Eigenvalues --- 0.63033 0.64276 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.66600774D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44075 0.29110 0.13810 -0.07932 0.20937 Iteration 1 RMS(Cart)= 0.01359633 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00007081 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00014 0.00048 -0.00102 -0.00054 3.28084 R2 3.24087 0.00013 0.00003 0.00043 0.00046 3.24133 R3 2.56198 0.00028 0.00012 0.00039 0.00051 2.56250 R4 2.54367 -0.00034 -0.00039 -0.00020 -0.00059 2.54309 R5 2.65505 -0.00041 -0.00038 -0.00035 -0.00073 2.65432 R6 1.84896 -0.00025 -0.00029 0.00000 -0.00028 1.84868 R7 2.54981 -0.00005 0.00025 -0.00071 -0.00046 2.54935 R8 2.54153 0.00014 0.00012 0.00040 0.00052 2.54205 R9 2.72597 -0.00041 -0.00011 -0.00096 -0.00106 2.72491 R10 2.49710 0.00006 -0.00004 0.00008 0.00004 2.49714 R11 2.56691 -0.00017 0.00002 -0.00031 -0.00030 2.56661 R12 2.49786 -0.00025 0.00001 -0.00089 -0.00088 2.49698 R13 2.46401 -0.00015 -0.00005 -0.00014 -0.00019 2.46382 R14 2.60081 -0.00014 0.00011 -0.00045 -0.00034 2.60047 R15 2.19841 -0.00032 0.00000 -0.00027 -0.00027 2.19814 R16 2.04391 0.00000 0.00006 -0.00020 -0.00014 2.04377 R17 2.04200 0.00006 -0.00002 0.00018 0.00016 2.04216 R18 2.93810 -0.00021 0.00062 -0.00152 -0.00090 2.93719 R19 2.06064 0.00002 -0.00014 0.00042 0.00028 2.06092 R20 2.06147 0.00017 -0.00014 0.00065 0.00051 2.06198 R21 2.95464 -0.00077 0.00093 -0.00308 -0.00215 2.95249 R22 2.87256 0.00006 0.00000 -0.00012 -0.00011 2.87245 R23 2.89699 -0.00003 -0.00009 0.00008 -0.00001 2.89699 R24 2.83889 -0.00045 0.00077 -0.00205 -0.00128 2.83761 R25 2.06542 0.00025 0.00010 0.00048 0.00058 2.06599 R26 2.06429 -0.00001 -0.00004 0.00001 -0.00004 2.06425 R27 2.06533 0.00007 -0.00006 0.00034 0.00027 2.06561 R28 2.06571 -0.00002 0.00009 -0.00020 -0.00011 2.06560 R29 2.59164 0.00009 -0.00013 0.00029 0.00016 2.59179 R30 2.04289 -0.00002 0.00002 -0.00013 -0.00011 2.04278 R31 2.77204 -0.00003 0.00002 -0.00007 -0.00005 2.77199 R32 2.70024 0.00021 -0.00010 0.00070 0.00060 2.70084 R33 2.65184 -0.00024 0.00009 -0.00073 -0.00063 2.65121 R34 2.65149 -0.00030 0.00020 -0.00101 -0.00081 2.65068 R35 2.61893 0.00004 -0.00012 0.00028 0.00016 2.61909 R36 2.05116 0.00005 0.00001 0.00014 0.00015 2.05131 R37 2.65148 -0.00023 0.00017 -0.00082 -0.00065 2.65082 R38 2.05053 0.00001 0.00003 -0.00003 0.00001 2.05054 R39 2.64975 -0.00018 0.00006 -0.00054 -0.00047 2.64928 R40 2.62032 0.00007 -0.00014 0.00038 0.00024 2.62057 R41 2.05077 -0.00001 0.00006 -0.00013 -0.00007 2.05070 R42 2.04973 0.00002 -0.00002 0.00006 0.00004 2.04977 R43 2.63587 -0.00007 0.00007 -0.00036 -0.00029 2.63558 R44 2.63920 0.00002 -0.00015 0.00023 0.00008 2.63928 R45 2.62197 0.00002 0.00012 -0.00016 -0.00004 2.62193 R46 2.04660 -0.00004 0.00000 -0.00007 -0.00007 2.04653 R47 2.62282 -0.00009 0.00019 -0.00042 -0.00023 2.62259 R48 2.63009 0.00008 -0.00007 0.00026 0.00019 2.63029 R49 2.04977 -0.00003 0.00004 -0.00014 -0.00010 2.04967 R50 2.62024 -0.00008 0.00001 -0.00019 -0.00018 2.62006 R51 2.05015 0.00002 -0.00000 0.00007 0.00006 2.05021 A1 1.56427 -0.00016 0.00032 -0.00092 -0.00060 1.56368 A2 1.85070 0.00006 -0.00084 0.00246 0.00162 1.85232 A3 1.91579 -0.00011 -0.00056 0.00099 0.00043 1.91622 A4 2.10899 0.00020 -0.00035 0.00053 0.00018 2.10918 A5 2.25365 -0.00008 0.00079 -0.00120 -0.00041 2.25324 A6 1.78569 0.00007 0.00087 -0.00195 -0.00108 1.78461 A7 1.78392 0.00015 0.00065 -0.00125 -0.00060 1.78331 A8 1.96174 -0.00005 0.00033 -0.00039 -0.00007 1.96167 A9 2.01157 -0.00010 -0.00091 0.00205 0.00115 2.01272 A10 2.12112 0.00006 0.00051 -0.00107 -0.00057 2.12056 A11 2.15046 0.00004 0.00039 -0.00097 -0.00058 2.14988 A12 1.92774 -0.00001 -0.00005 0.00016 0.00011 1.92785 A13 2.14356 0.00005 -0.00026 0.00081 0.00055 2.14411 A14 2.21182 -0.00005 0.00030 -0.00094 -0.00064 2.21118 A15 1.94239 0.00000 -0.00031 0.00070 0.00039 1.94278 A16 1.90528 -0.00003 0.00072 -0.00116 -0.00045 1.90483 A17 1.86393 0.00001 -0.00042 0.00005 -0.00037 1.86356 A18 1.93526 0.00001 0.00002 -0.00011 -0.00009 1.93517 A19 1.91774 -0.00003 0.00024 -0.00070 -0.00046 1.91728 A20 1.89737 0.00005 -0.00026 0.00125 0.00098 1.89835 A21 1.91718 -0.00017 0.00040 -0.00126 -0.00086 1.91632 A22 1.93120 -0.00010 0.00126 -0.00252 -0.00125 1.92995 A23 1.87203 0.00021 -0.00048 0.00158 0.00110 1.87313 A24 1.91091 0.00008 0.00058 -0.00078 -0.00020 1.91071 A25 1.90127 0.00023 -0.00023 0.00219 0.00196 1.90323 A26 1.93074 -0.00024 -0.00157 0.00088 -0.00069 1.93005 A27 1.93968 0.00020 -0.00049 0.00060 0.00011 1.93979 A28 1.91641 -0.00040 0.00247 -0.00531 -0.00284 1.91357 A29 1.88975 -0.00000 -0.00103 0.00123 0.00021 1.88996 A30 1.91485 -0.00000 0.00054 -0.00167 -0.00114 1.91371 A31 1.90871 -0.00003 -0.00080 0.00231 0.00151 1.91022 A32 1.89369 0.00024 -0.00073 0.00297 0.00224 1.89593 A33 1.92152 -0.00009 -0.00016 -0.00054 -0.00070 1.92082 A34 1.92889 0.00008 0.00007 0.00068 0.00076 1.92965 A35 1.92801 -0.00000 -0.00014 0.00014 0.00001 1.92801 A36 1.89792 0.00000 0.00021 -0.00025 -0.00004 1.89788 A37 1.89453 0.00000 -0.00003 -0.00038 -0.00041 1.89412 A38 1.89218 0.00001 0.00005 0.00033 0.00039 1.89257 A39 1.98147 0.00022 -0.00055 0.00122 0.00068 1.98215 A40 2.15215 0.00046 -0.00094 0.00236 0.00142 2.15357 A41 2.14955 -0.00068 0.00147 -0.00356 -0.00209 2.14746 A42 1.92661 0.00003 -0.00023 0.00063 0.00040 1.92701 A43 2.10878 -0.00001 0.00032 -0.00048 -0.00016 2.10862 A44 2.24752 -0.00002 -0.00014 -0.00013 -0.00026 2.24726 A45 1.99055 -0.00004 0.00013 -0.00053 -0.00039 1.99016 A46 2.08373 0.00002 0.00001 0.00015 0.00016 2.08389 A47 2.20884 0.00002 -0.00014 0.00037 0.00024 2.20907 A48 2.11550 0.00004 -0.00007 0.00033 0.00026 2.11576 A49 2.08941 0.00004 -0.00000 0.00019 0.00019 2.08960 A50 2.07827 -0.00008 0.00007 -0.00052 -0.00045 2.07782 A51 2.10685 0.00005 -0.00007 0.00035 0.00028 2.10714 A52 2.09803 -0.00009 0.00005 -0.00064 -0.00059 2.09743 A53 2.07814 0.00004 0.00001 0.00028 0.00030 2.07844 A54 2.08845 0.00010 -0.00002 0.00051 0.00049 2.08894 A55 2.10160 0.00005 -0.00001 0.00052 0.00051 2.10212 A56 2.09309 -0.00016 0.00002 -0.00103 -0.00101 2.09208 A57 2.09204 0.00013 -0.00003 0.00056 0.00053 2.09257 A58 2.09355 0.00010 -0.00005 0.00059 0.00054 2.09409 A59 2.09759 -0.00023 0.00009 -0.00116 -0.00107 2.09652 A60 2.08800 0.00015 -0.00005 0.00084 0.00079 2.08878 A61 2.09326 -0.00016 0.00004 -0.00105 -0.00101 2.09225 A62 2.10192 0.00001 0.00001 0.00021 0.00023 2.10215 A63 2.10717 -0.00001 -0.00002 -0.00002 -0.00005 2.10712 A64 2.08266 -0.00007 0.00005 -0.00060 -0.00055 2.08211 A65 2.09333 0.00008 -0.00003 0.00062 0.00060 2.09392 A66 2.09981 0.00008 0.00040 -0.00062 -0.00022 2.09960 A67 2.13696 -0.00012 -0.00039 0.00035 -0.00004 2.13693 A68 2.04572 0.00004 0.00005 0.00025 0.00031 2.04603 A69 2.09398 -0.00002 0.00004 -0.00019 -0.00015 2.09383 A70 2.08759 -0.00003 -0.00016 -0.00004 -0.00019 2.08739 A71 2.10160 0.00005 0.00011 0.00023 0.00034 2.10194 A72 2.07074 0.00005 0.00019 -0.00001 0.00018 2.07092 A73 2.07710 -0.00006 0.00006 -0.00031 -0.00025 2.07685 A74 2.13534 0.00001 -0.00025 0.00032 0.00007 2.13541 A75 2.06360 -0.00001 0.00020 -0.00022 -0.00002 2.06358 A76 2.10007 -0.00004 -0.00026 0.00000 -0.00026 2.09981 A77 2.11951 0.00005 0.00006 0.00022 0.00028 2.11979 A78 2.08218 0.00001 -0.00010 0.00016 0.00006 2.08224 A79 2.11928 0.00004 0.00012 0.00014 0.00026 2.11954 A80 2.08173 -0.00005 -0.00002 -0.00031 -0.00032 2.08140 A81 2.08335 0.00001 -0.00019 0.00049 0.00029 2.08365 A82 2.05420 0.00003 0.00016 -0.00015 0.00001 2.05421 A83 2.14555 -0.00004 0.00005 -0.00032 -0.00027 2.14528 A84 3.14338 -0.00019 -0.00298 -0.00368 -0.00666 3.13672 A85 3.14188 0.00004 0.00239 -0.00145 0.00095 3.14282 D1 -0.00020 0.00005 0.00343 -0.00364 -0.00021 -0.00041 D2 3.13639 0.00007 0.00030 0.00156 0.00187 3.13825 D3 0.00894 -0.00006 -0.00291 0.00232 -0.00060 0.00834 D4 -3.10949 -0.00001 -0.00106 0.00139 0.00033 -3.10917 D5 1.26865 -0.00015 -0.00644 0.00457 -0.00187 1.26678 D6 -0.84318 -0.00007 -0.00825 0.00800 -0.00025 -0.84343 D7 -2.95060 0.00015 -0.00678 0.00741 0.00064 -2.94996 D8 0.00990 -0.00001 -0.00026 0.00011 -0.00014 0.00976 D9 3.05594 0.00002 -0.00130 0.00321 0.00190 3.05784 D10 -0.01201 0.00003 0.00009 0.00035 0.00044 -0.01157 D11 3.14079 -0.00005 0.00001 -0.00178 -0.00177 3.13902 D12 -3.04780 -0.00003 0.00137 -0.00322 -0.00186 -3.04967 D13 0.10499 -0.00010 0.00128 -0.00535 -0.00407 0.10092 D14 -1.56813 0.00003 -0.00215 0.00445 0.00230 -1.56583 D15 2.57330 0.00004 -0.00247 0.00492 0.00246 2.57576 D16 0.52490 -0.00001 -0.00229 0.00403 0.00174 0.52664 D17 1.45747 0.00007 -0.00354 0.00837 0.00484 1.46230 D18 -0.68429 0.00008 -0.00385 0.00884 0.00499 -0.67930 D19 -2.73269 0.00003 -0.00368 0.00795 0.00427 -2.72842 D20 -0.00498 -0.00001 0.00035 -0.00056 -0.00021 -0.00519 D21 3.12875 0.00001 -0.00017 0.00049 0.00033 3.12908 D22 -0.00187 0.00002 -0.00031 0.00077 0.00046 -0.00141 D23 -3.13545 0.00001 0.00022 -0.00031 -0.00008 -3.13553 D24 0.00820 -0.00003 0.00012 -0.00065 -0.00053 0.00768 D25 3.13805 0.00005 0.00020 0.00160 0.00180 3.13985 D26 -0.00868 -0.00002 -0.00294 0.00390 0.00096 -0.00772 D27 3.13790 -0.00005 0.00018 -0.00130 -0.00112 3.13679 D28 0.01599 -0.00003 0.00063 -0.00209 -0.00146 0.01453 D29 -3.13720 -0.00002 0.00108 -0.00224 -0.00116 -3.13836 D30 0.93100 0.00016 -0.00448 0.00071 -0.00377 0.92722 D31 3.05500 -0.00002 -0.00228 -0.00372 -0.00600 3.04900 D32 -1.11476 -0.00013 -0.00400 -0.00176 -0.00575 -1.12051 D33 3.05541 0.00013 -0.00377 -0.00037 -0.00413 3.05128 D34 -1.10377 -0.00005 -0.00156 -0.00479 -0.00636 -1.11013 D35 1.00966 -0.00016 -0.00328 -0.00283 -0.00611 1.00355 D36 -1.12985 0.00017 -0.00392 0.00066 -0.00327 -1.13312 D37 0.99415 -0.00001 -0.00172 -0.00377 -0.00549 0.98866 D38 3.10757 -0.00012 -0.00344 -0.00181 -0.00524 3.10233 D39 -1.04040 -0.00005 -0.00178 0.00120 -0.00058 -1.04098 D40 1.08141 -0.00019 0.00023 -0.00408 -0.00385 1.07756 D41 -3.13707 -0.00013 0.00015 -0.00280 -0.00264 -3.13971 D42 3.12724 0.00018 -0.00348 0.00490 0.00142 3.12866 D43 -1.03413 0.00004 -0.00146 -0.00039 -0.00185 -1.03599 D44 1.03057 0.00010 -0.00154 0.00089 -0.00065 1.02993 D45 1.03175 -0.00001 -0.00257 0.00213 -0.00045 1.03130 D46 -3.12963 -0.00015 -0.00056 -0.00316 -0.00372 -3.13334 D47 -1.06492 -0.00008 -0.00064 -0.00187 -0.00251 -1.06743 D48 -0.02997 -0.00015 -0.00945 -0.00371 -0.01316 -0.04314 D49 -3.13049 -0.00022 -0.01170 -0.00320 -0.01491 3.13779 D50 2.04425 -0.00011 -0.00937 -0.00312 -0.01249 2.03175 D51 -1.05627 -0.00018 -0.01162 -0.00262 -0.01424 -1.07051 D52 -2.13768 -0.00002 -0.00978 -0.00214 -0.01192 -2.14960 D53 1.04498 -0.00009 -0.01203 -0.00164 -0.01366 1.03132 D54 1.00880 -0.00018 0.00212 -0.00659 -0.00448 1.00432 D55 3.10577 -0.00018 0.00231 -0.00681 -0.00450 3.10128 D56 -1.08340 -0.00013 0.00234 -0.00586 -0.00352 -1.08692 D57 -1.11392 0.00019 -0.00103 0.00082 -0.00021 -1.11413 D58 0.98305 0.00019 -0.00083 0.00060 -0.00023 0.98282 D59 3.07706 0.00024 -0.00080 0.00155 0.00075 3.07781 D60 3.09419 -0.00008 0.00003 -0.00320 -0.00318 3.09102 D61 -1.09202 -0.00008 0.00022 -0.00342 -0.00319 -1.09521 D62 1.00199 -0.00003 0.00025 -0.00247 -0.00222 0.99977 D63 2.35564 -0.00007 -0.00153 -0.00227 -0.00380 2.35183 D64 -0.79143 -0.00004 -0.00496 0.00343 -0.00152 -0.79296 D65 -1.79093 -0.00008 -0.00018 -0.00608 -0.00626 -1.79719 D66 1.34518 -0.00005 -0.00361 -0.00037 -0.00398 1.34120 D67 0.29337 0.00002 -0.00128 -0.00247 -0.00375 0.28962 D68 -2.85370 0.00005 -0.00470 0.00324 -0.00147 -2.85517 D69 -0.01580 0.00007 0.00195 -0.00069 0.00127 -0.01453 D70 3.13837 0.00005 0.00147 -0.00053 0.00094 3.13931 D71 3.10028 0.00001 -0.00008 0.00033 0.00025 3.10053 D72 -0.02874 -0.00000 -0.00057 0.00049 -0.00008 -0.02881 D73 2.85121 -0.00000 -0.00106 0.00148 0.00042 2.85162 D74 -0.28806 -0.00001 -0.00115 0.00129 0.00014 -0.28792 D75 -0.30357 0.00002 -0.00055 0.00131 0.00076 -0.30281 D76 2.84035 0.00001 -0.00064 0.00112 0.00048 2.84083 D77 3.13300 -0.00001 -0.00019 -0.00026 -0.00045 3.13255 D78 -0.02831 -0.00002 -0.00026 -0.00081 -0.00108 -0.02939 D79 -0.01091 -0.00001 -0.00009 -0.00007 -0.00017 -0.01107 D80 3.11098 -0.00002 -0.00017 -0.00063 -0.00080 3.11018 D81 -3.13642 0.00001 0.00015 0.00035 0.00051 -3.13591 D82 -0.00360 0.00002 0.00002 0.00087 0.00089 -0.00271 D83 0.00745 0.00001 0.00006 0.00017 0.00023 0.00768 D84 3.14026 0.00001 -0.00007 0.00069 0.00062 3.14088 D85 0.00693 0.00000 0.00006 -0.00014 -0.00008 0.00685 D86 3.13841 -0.00000 0.00003 -0.00032 -0.00029 3.13812 D87 -3.11517 0.00001 0.00014 0.00042 0.00056 -3.11461 D88 0.01630 0.00001 0.00011 0.00024 0.00035 0.01665 D89 3.13848 0.00000 0.00010 0.00000 0.00011 3.13858 D90 0.00058 0.00001 0.00001 0.00026 0.00027 0.00085 D91 0.00695 0.00001 0.00013 0.00017 0.00030 0.00726 D92 -3.13094 0.00001 0.00003 0.00043 0.00047 -3.13047 D93 3.14131 -0.00000 -0.00013 0.00009 -0.00004 3.14127 D94 0.00355 -0.00001 -0.00008 -0.00032 -0.00040 0.00315 D95 -0.00398 -0.00000 -0.00004 -0.00017 -0.00021 -0.00419 D96 3.14145 -0.00001 0.00001 -0.00058 -0.00057 3.14088 D97 -0.00010 -0.00000 0.00000 -0.00005 -0.00004 -0.00014 D98 -3.13286 -0.00001 0.00014 -0.00057 -0.00043 -3.13329 D99 3.13764 0.00000 -0.00004 0.00036 0.00032 3.13796 D100 0.00488 -0.00000 0.00009 -0.00016 -0.00007 0.00481 D101 -3.10158 -0.00002 -0.00047 -0.00026 -0.00072 -3.10230 D102 0.03380 -0.00006 -0.00134 -0.00080 -0.00214 0.03165 D103 0.00104 0.00004 0.00165 -0.00073 0.00092 0.00196 D104 3.13642 0.00000 0.00078 -0.00128 -0.00050 3.13592 D105 -0.02820 -0.00010 -0.00129 -0.00095 -0.00224 -0.03044 D106 3.09982 0.00004 0.00048 0.00083 0.00131 3.10113 D107 -3.12992 -0.00017 -0.00348 -0.00044 -0.00392 -3.13384 D108 -0.00190 -0.00003 -0.00171 0.00134 -0.00037 -0.00227 D109 3.13941 -0.00001 -0.00058 0.00039 -0.00019 3.13922 D110 0.00042 -0.00002 -0.00048 -0.00023 -0.00071 -0.00029 D111 0.00408 0.00003 0.00030 0.00095 0.00125 0.00533 D112 -3.13491 0.00002 0.00040 0.00032 0.00072 -3.13418 D113 -3.14006 -0.00002 -0.00064 0.00001 -0.00063 -3.14069 D114 0.00052 0.00001 0.00017 -0.00026 -0.00009 0.00042 D115 -0.00108 -0.00001 -0.00074 0.00064 -0.00011 -0.00119 D116 3.13949 0.00001 0.00007 0.00037 0.00043 3.13992 D117 0.00024 0.00003 0.00072 -0.00005 0.00066 0.00091 D118 3.14050 0.00006 0.00127 0.00006 0.00133 -3.14135 D119 -3.14032 0.00000 -0.00010 0.00022 0.00012 -3.14020 D120 -0.00006 0.00003 0.00045 0.00034 0.00079 0.00073 D121 3.12950 0.00013 0.00226 0.00080 0.00307 3.13257 D122 0.00128 -0.00001 0.00052 -0.00095 -0.00043 0.00084 D123 -0.01078 0.00010 0.00172 0.00069 0.00241 -0.00837 D124 -3.13901 -0.00004 -0.00002 -0.00107 -0.00109 -3.14010 Item Value Threshold Converged? Maximum Force 0.000770 0.000002 NO RMS Force 0.000133 0.000001 NO Maximum Displacement 0.062086 0.000006 NO RMS Displacement 0.013601 0.000004 NO Predicted change in Energy=-2.184440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003122 7.966728 6.697112 2 9 0 -2.031864 10.784159 2.816254 3 9 0 2.458686 9.494338 0.052123 4 8 0 1.041131 8.392420 4.497917 5 7 0 1.089741 11.143407 5.109322 6 7 0 2.094699 10.849279 5.959913 7 7 0 2.739928 12.441843 4.485656 8 7 0 -0.529930 7.369136 6.472445 9 7 0 3.826276 4.299260 11.917390 10 6 0 3.056755 11.655446 5.546733 11 6 0 1.492663 12.084026 4.236148 12 6 0 -0.147024 10.402724 5.141773 13 6 0 -0.091061 9.168165 4.199133 14 6 0 -1.395080 8.324310 4.367990 15 6 0 -1.388090 7.104082 3.440014 16 6 0 -1.523040 7.873067 5.794457 17 6 0 -2.205389 7.282508 8.052657 18 6 0 -0.888698 7.035840 7.758479 19 6 0 3.028690 4.765208 11.210426 20 6 0 0.114784 6.458534 8.659291 21 6 0 -0.088580 6.422388 10.046962 22 6 0 0.861752 5.864831 10.887732 23 6 0 2.044057 5.337887 10.347167 24 6 0 2.263063 5.376359 8.962974 25 6 0 1.303287 5.933128 8.131170 26 6 0 0.053914 9.646327 2.763568 27 6 0 1.197364 9.332207 2.029397 28 6 0 1.343566 9.811351 0.735524 29 6 0 0.383345 10.605788 0.124889 30 6 0 -0.763281 10.924872 0.846548 31 6 0 -0.907111 10.444587 2.139203 32 1 0 4.021546 11.680489 6.034815 33 1 0 0.852374 12.474160 3.457908 34 1 0 0.850846 7.950701 5.349798 35 1 0 -2.249769 8.961349 4.125213 36 1 0 -2.743360 7.081476 8.968471 37 1 0 -0.988441 6.850069 10.477845 38 1 0 0.701099 5.842236 11.960632 39 1 0 3.179420 4.968161 8.549107 40 1 0 1.464361 5.958410 7.058800 41 1 0 1.969761 8.719969 2.478182 42 1 0 0.532466 10.963682 -0.888087 43 1 0 -1.547059 11.541906 0.419903 44 1 0 -0.968046 11.065452 4.865904 45 1 0 -0.291192 10.075551 6.172688 46 1 0 -0.509266 6.486757 3.639558 47 1 0 -2.284977 6.498790 3.595001 48 1 0 -1.360554 7.419652 2.393853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893089 0.000000 3 F 8.736179 5.428544 0.000000 4 O 4.623165 4.241663 4.794661 0.000000 5 N 5.418846 3.889941 5.492605 2.818529 0.000000 6 N 5.902570 5.188001 6.072095 3.046899 1.349058 7 N 7.609193 5.320228 5.331332 4.391342 2.190437 8 N 2.554265 5.223593 7.393839 2.722886 4.327420 9 N 9.345709 12.617542 13.024734 8.919617 10.033979 10 C 7.186941 5.840265 5.934544 3.976191 2.079100 11 C 6.574235 4.015974 5.014554 3.728319 1.345193 12 C 4.063305 3.017641 5.789597 2.422310 1.441961 13 C 4.020379 2.879324 4.879067 1.404604 2.474736 14 C 2.852801 2.977286 5.903151 2.440624 3.830302 15 C 3.736466 3.787675 5.655865 2.946199 5.024179 16 C 1.736145 4.195599 7.173358 2.919883 4.241598 17 C 1.715236 6.301713 9.521257 4.940443 5.867507 18 C 2.542408 6.307322 8.754263 4.024403 5.272984 19 C 8.185505 11.502134 12.132490 7.884468 9.036836 20 C 3.980720 7.580251 9.423021 4.681353 5.958259 21 C 4.701173 8.665133 10.762074 5.995763 6.932297 22 C 6.075896 9.885421 11.538368 6.873908 7.829774 23 C 6.760748 10.148381 11.110173 6.674560 7.877169 24 C 6.291013 9.245153 9.818314 5.525077 7.034639 25 C 4.973651 7.931208 8.904390 4.395153 6.026953 26 C 5.257308 2.376532 3.627391 2.356872 2.969301 27 C 6.426210 3.627012 2.350922 2.645978 3.574628 28 C 7.605055 4.082808 1.345744 4.032423 4.579182 29 C 7.850281 3.620565 2.355346 4.945205 5.062865 30 C 6.927958 2.347093 3.613669 4.796010 4.653246 31 C 5.595318 1.356014 4.072772 3.683826 3.646557 32 H 7.973495 6.914211 6.558536 4.696416 3.120973 33 H 6.758272 3.403918 4.801974 4.216379 2.134108 34 H 4.082717 4.770466 5.747463 0.978277 3.210649 35 H 2.858579 2.254660 6.248496 3.360449 4.108793 36 H 2.451574 7.215667 10.601153 6.002233 6.788591 37 H 4.427167 8.675585 11.294713 6.500581 7.181409 38 H 6.777858 10.747620 12.579330 7.893743 8.671441 39 H 7.116538 9.687565 9.654247 5.719263 7.371061 40 H 4.911473 7.315096 7.911068 3.558321 5.552026 41 H 6.564778 4.515327 2.593157 2.246991 3.683800 42 H 8.889170 4.508897 2.598709 5.989921 6.025925 43 H 7.369217 2.559631 4.513733 5.766124 5.394642 44 H 4.134845 2.326349 6.114195 3.364121 2.073600 45 H 3.475157 3.846780 6.735055 2.722660 2.044025 46 H 4.214056 4.632903 5.542921 2.602319 5.138231 47 H 3.506232 4.362900 6.635332 3.932440 5.937538 48 H 4.638465 3.456731 4.937065 3.337882 5.219585 6 7 8 9 10 6 N 0.000000 7 N 2.264071 0.000000 8 N 4.388936 6.353870 0.000000 9 N 9.021786 11.077566 7.618929 0.000000 10 C 1.321430 1.358191 5.665131 9.761706 0.000000 11 C 2.204181 1.321347 5.596615 11.182567 2.085113 12 C 2.427774 3.594856 3.334660 9.947278 3.463741 13 C 3.271703 4.337461 2.932074 9.930924 4.232179 14 C 4.592194 5.836627 2.467706 10.022824 5.683725 15 C 5.701422 6.828293 3.162647 10.340335 6.701479 16 C 4.687563 6.384322 1.303795 8.881304 5.944937 17 C 5.965919 7.987390 2.304720 7.759955 7.286454 18 C 5.165057 7.287192 1.376111 6.856849 6.465229 19 C 8.090497 10.209635 6.472455 1.163206 8.919282 20 C 5.521353 7.753102 2.455024 5.390069 6.734323 21 C 6.408434 8.669626 3.724015 4.830348 7.584859 22 C 7.116760 9.368628 4.867696 3.507079 8.177746 23 C 7.044572 9.236218 5.075908 2.592422 7.998830 24 C 6.244963 8.378235 4.239658 3.511745 7.192189 25 C 5.432239 7.597176 2.859050 4.834300 6.519117 26 C 3.978508 4.242072 4.391155 11.252301 4.560660 27 C 4.307631 4.252358 5.155373 11.402374 4.607215 28 C 5.379195 4.788820 6.510505 12.711456 5.429864 29 C 6.085682 5.285912 7.183415 13.809023 6.135576 30 C 5.858351 5.274162 6.659462 13.694024 6.100668 31 C 4.875702 4.774492 5.327068 12.481303 5.365601 32 H 2.099824 2.149906 6.284522 9.440622 1.081514 33 H 3.231663 2.149458 6.087649 12.134080 3.145278 34 H 3.212657 4.948306 1.872191 8.082045 4.316243 35 H 5.079844 6.094329 3.317000 10.925722 6.118667 36 H 6.830415 8.882320 3.348457 7.719907 8.140690 37 H 6.775776 9.004166 4.064836 5.635637 7.985683 38 H 7.938591 10.177765 5.828125 3.485595 8.971100 39 H 6.516755 8.518257 4.882262 3.494450 7.331377 40 H 5.052274 7.091054 2.512201 5.651311 6.105595 41 H 4.083138 4.298308 4.901769 10.587159 4.383444 42 H 7.024868 5.994578 8.259956 14.806887 6.946760 43 H 6.665872 5.976495 7.421578 14.612352 6.891471 44 H 3.259447 3.973426 4.054093 10.885326 4.124396 45 H 2.517221 4.199179 2.733411 9.128015 3.754549 46 H 5.585363 6.836388 2.967199 9.597112 6.562711 47 H 6.610682 7.833442 3.481002 10.556869 7.676878 48 H 6.034725 6.812635 4.162620 11.284405 6.884419 11 12 13 14 15 11 C 0.000000 12 C 2.517044 0.000000 13 C 3.318403 1.554297 0.000000 14 C 4.742563 2.544835 1.562392 0.000000 15 C 5.807961 3.913728 2.553230 1.533019 0.000000 16 C 5.408786 2.952724 2.504576 1.501600 2.480515 17 C 7.162116 4.737706 4.782858 3.913914 4.687887 18 C 6.600142 4.328179 4.225160 3.662239 4.347780 19 C 10.225705 8.871036 8.847435 8.891337 9.238917 20 C 7.287585 5.291323 5.222784 4.916917 5.469572 21 C 8.265593 6.317227 6.460371 6.129842 6.767953 22 C 9.127979 7.390950 7.520453 7.324572 7.878200 23 C 9.119154 7.586140 7.551693 7.516444 7.912511 24 C 8.241917 6.758286 6.527930 6.571628 6.842443 25 C 7.282898 5.569307 5.279260 5.211569 5.533678 26 C 3.190748 2.503672 1.520034 2.534064 2.999993 27 C 3.539698 3.555316 2.528775 3.633956 3.693095 28 C 4.176320 4.688988 3.803739 4.786051 4.701650 29 C 4.507574 5.048926 4.346410 5.135352 5.137117 30 C 4.233475 4.370512 3.844181 4.422968 4.659923 31 C 3.583833 3.097566 2.557050 3.114672 3.616963 32 H 3.129424 4.450526 5.157038 6.586507 7.545903 33 H 1.080663 2.850447 3.516972 4.806304 5.818740 34 H 4.328571 2.655453 1.921832 2.479458 3.062168 35 H 4.875369 2.744539 2.169852 1.093276 2.159034 36 H 8.084818 5.693440 5.842563 4.952465 5.692197 37 H 8.515220 6.465524 6.752858 6.298339 7.053745 38 H 9.962639 8.247072 8.481166 8.258502 8.863289 39 H 8.490130 7.225623 6.874471 7.047803 7.178241 40 H 6.744727 5.101321 4.571604 4.584140 4.748121 41 H 3.825565 3.795676 2.722047 3.879443 3.848555 42 H 5.332441 6.093898 5.430697 6.189350 6.108804 43 H 4.908924 5.055086 4.694374 5.095430 5.370346 44 H 2.736636 1.090592 2.193943 2.818534 4.231081 45 H 3.311540 1.091152 2.181358 2.746334 4.183339 46 H 5.974367 4.209830 2.770915 2.166075 1.092355 47 H 6.773219 4.712117 3.507678 2.173005 1.093072 48 H 5.769860 4.233490 2.815661 2.171824 1.093067 16 17 18 19 20 16 C 0.000000 17 C 2.431836 0.000000 18 C 2.227267 1.371518 0.000000 19 C 7.727208 6.610892 5.693649 0.000000 20 C 3.590354 2.535772 1.466874 4.226877 0.000000 21 C 4.716560 3.032811 2.500733 3.717158 1.402959 22 C 5.971741 4.410761 3.771944 2.451310 2.424127 23 C 6.314940 5.206161 4.264434 1.429224 2.797654 24 C 5.532415 4.942585 3.760090 2.451679 2.424547 25 C 4.148700 3.760026 2.481868 3.717912 1.402677 26 C 3.849353 6.218243 5.714218 10.199217 6.702632 27 C 4.868816 7.215238 6.515162 10.416455 7.306536 28 C 6.129207 8.516488 7.874539 11.748479 8.691223 29 C 6.576174 8.977485 8.522577 12.806223 9.492515 30 C 5.862811 8.202103 7.931903 12.638452 9.042020 31 C 4.511426 6.830315 6.572378 11.403200 7.710021 32 H 6.730280 7.885978 6.975262 8.694471 7.029899 33 H 5.680855 7.577261 7.148536 11.147459 7.986625 34 H 2.416419 4.134308 3.108814 7.016932 3.704199 35 H 2.121054 4.271450 4.331364 9.781103 5.693246 36 H 3.491441 1.080991 2.214934 6.611205 2.941536 37 H 4.823530 2.747637 2.727529 4.584830 2.162763 38 H 6.862417 5.078811 4.648681 2.672168 3.409170 39 H 6.175735 5.882078 4.631412 2.673299 3.409597 40 H 3.766834 4.025923 2.680913 4.594219 2.152453 41 H 4.890254 7.111465 6.236073 9.644353 6.838211 42 H 7.644174 10.049068 9.602642 13.821223 10.565189 43 H 6.507441 8.765545 8.636710 13.538703 9.822927 44 H 3.370690 5.098733 4.960953 9.793872 6.065146 45 H 2.551753 3.872922 3.480171 8.037423 4.408040 46 H 2.755574 4.794319 4.172646 8.532228 5.058454 47 H 2.703108 4.526725 4.424089 9.446431 5.604239 48 H 3.434545 5.723165 5.398997 10.200171 6.508155 21 22 23 24 25 21 C 0.000000 22 C 1.385964 0.000000 23 C 2.411307 1.402756 0.000000 24 C 2.792746 2.430426 1.401939 0.000000 25 C 2.418042 2.792535 2.411160 1.386744 0.000000 26 C 7.966298 8.997463 8.946188 7.845100 6.645293 27 C 8.625662 9.518688 9.265893 8.053505 6.985456 28 C 10.011942 10.902958 10.624794 9.391781 8.350917 29 C 10.778268 11.770485 11.619109 10.439923 9.315609 30 C 10.265242 11.360903 11.373535 10.286939 9.069395 31 C 8.909586 10.031939 10.107346 9.071978 7.819385 32 H 7.787046 8.207129 7.920571 7.169967 6.694460 33 H 8.995831 9.944124 9.990415 9.092556 8.051571 34 H 5.028082 5.917743 5.764047 4.655817 3.465737 35 H 6.795893 8.062360 8.383264 7.524741 6.151586 36 H 2.940306 4.261528 5.278282 5.288830 4.288954 37 H 1.085505 2.135864 3.391137 3.878006 3.405831 38 H 2.149954 1.085096 2.158975 3.412144 3.877586 39 H 3.877908 3.412443 2.158418 1.085183 2.150746 40 H 3.399413 3.877191 3.396241 2.145364 1.084694 41 H 8.173253 8.949861 8.565332 7.301936 6.337739 42 H 11.856826 12.836534 12.655646 11.456724 10.356043 43 H 11.000767 12.149361 12.244856 11.203349 9.952210 44 H 7.012479 8.164375 8.480684 7.719574 6.493201 45 H 5.328850 6.425813 6.732393 6.032604 4.851565 46 H 6.421522 7.402872 7.268520 6.103896 4.875083 47 H 6.815995 7.967918 8.104317 7.124580 5.811405 48 H 7.821926 8.916394 8.898332 7.775538 6.497892 26 27 28 29 30 26 C 0.000000 27 C 1.394688 0.000000 28 C 2.409024 1.387465 0.000000 29 C 2.826963 2.431416 1.387815 0.000000 30 C 2.444883 2.789236 2.385594 1.391889 0.000000 31 C 1.396646 2.382910 2.727060 2.397650 1.386477 32 H 5.530007 5.434502 6.224767 7.022728 7.098143 33 H 3.019320 3.468650 3.839687 3.849652 3.439453 34 H 3.193561 3.612990 4.999632 5.879432 5.632971 35 H 2.762287 4.051260 5.012441 5.063602 4.100576 36 H 7.273515 8.291311 9.588357 10.020279 9.200980 37 H 8.271375 9.072764 10.446065 11.098240 10.460240 38 H 9.973762 10.538292 11.923493 12.762335 12.308552 39 H 8.070098 8.091976 9.374376 10.515147 10.505080 40 H 5.834304 6.062070 7.405644 8.416997 8.259553 41 H 2.147104 1.082979 2.149440 3.407494 3.872124 42 H 3.911396 3.408153 2.149851 1.084640 2.165507 43 H 3.413078 3.873641 3.383807 2.165597 1.084926 44 H 2.734618 3.967230 4.896566 4.951240 4.027024 45 H 3.453322 4.464888 5.683748 6.108357 5.414055 46 H 3.326772 3.688060 4.787413 5.487810 5.249980 47 H 4.008575 4.754583 5.684716 6.002420 5.427684 48 H 2.663736 3.214597 3.972725 4.282621 3.877816 31 32 33 34 35 31 C 0.000000 32 H 6.402727 0.000000 33 H 2.992313 4.161011 0.000000 34 H 4.429199 4.943066 4.903156 0.000000 35 H 2.819036 7.097162 4.733755 3.483509 0.000000 36 H 7.830786 8.690294 8.507446 5.173844 5.218687 37 H 9.080756 8.256722 9.181423 5.557989 6.812076 38 H 10.964873 8.956890 10.784323 6.940545 8.934779 39 H 9.368983 7.217076 9.363519 4.955137 8.061792 40 H 7.067680 6.350585 7.469669 2.695610 5.605206 41 H 3.371292 5.062028 4.037619 3.176464 4.536013 42 H 3.392097 7.785503 4.612110 6.934740 6.073166 43 H 2.137670 7.909223 3.981941 6.553668 4.569726 44 H 2.797157 5.161459 2.698303 3.639258 2.572681 45 H 4.096895 4.603753 3.798829 2.548801 3.044606 46 H 4.251325 7.296600 6.142968 2.630201 3.064118 47 H 4.425740 8.519092 6.750320 3.875660 2.519238 48 H 3.069314 7.770350 5.619370 3.729600 2.482971 36 37 38 39 40 36 H 0.000000 37 H 2.326264 0.000000 38 H 4.727900 2.463519 0.000000 39 H 6.302483 4.963132 4.306343 0.000000 40 H 4.755317 4.301298 4.962259 2.478515 0.000000 41 H 8.186697 8.731672 9.990380 7.238471 5.372494 42 H 11.088475 12.182749 13.832831 11.489702 9.437912 43 H 9.716201 11.112497 13.066325 11.473346 9.182539 44 H 5.987892 7.018814 8.966782 8.242840 6.066900 45 H 4.774307 5.424414 7.239191 6.616491 4.562676 46 H 5.808802 6.864677 8.433307 6.325837 3.983161 47 H 5.424372 7.012699 8.906822 7.532969 5.132976 48 H 6.726969 8.112572 9.912714 8.031707 5.645981 41 42 43 44 45 41 H 0.000000 42 H 4.293231 0.000000 43 H 4.956598 2.523807 0.000000 44 H 4.453450 5.947294 4.508790 0.000000 45 H 4.538600 7.163919 6.068108 1.773618 0.000000 46 H 3.532932 6.451947 6.082575 4.762232 4.398153 47 H 4.927851 6.926133 6.004897 4.919746 4.838685 48 H 3.576162 5.187947 4.574302 4.422325 4.740984 46 47 48 46 H 0.000000 47 H 1.776310 0.000000 48 H 1.773912 1.773500 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325983 0.0740424 0.0662113 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6839136585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.6295150688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.005427 0.002407 -0.003779 Rot= 1.000000 -0.000126 0.000098 -0.000106 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2799 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3098 1478. Error on total polarization charges = 0.00932 SCF Done: E(RAPFD) = -1794.26089076 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000202156 -0.000121934 -0.000011848 2 9 0.000101580 0.000195243 0.000107389 3 9 -0.000043255 0.000023379 0.000023656 4 8 0.000178982 0.000216112 -0.000514145 5 7 -0.000474826 -0.000320449 -0.000251687 6 7 0.000053380 0.000447822 -0.000401108 7 7 -0.000075917 -0.000273743 0.000302887 8 7 -0.000130218 -0.000286369 0.000239448 9 7 0.000090387 -0.000014806 -0.000150842 10 6 0.000798661 0.000038238 0.000303924 11 6 -0.000363900 0.000030602 -0.000053773 12 6 -0.000017429 0.000211507 -0.000048666 13 6 0.000281962 -0.000239605 0.000115593 14 6 -0.000017472 -0.000024862 0.000090091 15 6 -0.000049431 -0.000014295 -0.000026571 16 6 -0.000358964 0.000095366 -0.000038112 17 6 0.000039008 -0.000007568 0.000154631 18 6 -0.000099144 0.000037780 0.000058574 19 6 -0.000240761 0.000058516 0.000283399 20 6 -0.000042679 0.000018212 -0.000003072 21 6 0.000015237 -0.000026101 0.000116089 22 6 -0.000128673 0.000062125 0.000036593 23 6 0.000195193 -0.000059781 -0.000187442 24 6 -0.000063377 0.000050325 -0.000086640 25 6 0.000119085 -0.000046116 -0.000039045 26 6 0.000039067 0.000086165 0.000040138 27 6 0.000062255 0.000066586 0.000055380 28 6 0.000092777 -0.000036499 -0.000122241 29 6 -0.000035585 0.000015844 0.000016847 30 6 0.000002932 -0.000001322 0.000007101 31 6 0.000076765 0.000024432 -0.000057815 32 1 0.000068483 0.000016581 0.000041287 33 1 -0.000075338 -0.000088162 -0.000012264 34 1 -0.000111801 -0.000022793 0.000059552 35 1 0.000044618 -0.000184095 0.000049775 36 1 -0.000009851 -0.000001812 0.000021369 37 1 0.000006286 -0.000005776 0.000019018 38 1 -0.000025451 0.000006520 0.000018818 39 1 0.000021952 -0.000006201 -0.000030627 40 1 0.000027487 -0.000023421 -0.000000321 41 1 -0.000016945 0.000000501 0.000027648 42 1 0.000012267 -0.000001521 -0.000006737 43 1 -0.000008125 -0.000002697 0.000002380 44 1 -0.000097478 0.000004741 -0.000110080 45 1 -0.000088014 0.000060914 -0.000008478 46 1 0.000019005 0.000033318 0.000013293 47 1 0.000028217 0.000024877 -0.000004451 48 1 -0.000003107 -0.000015778 -0.000038914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798661 RMS 0.000151422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603498 RMS 0.000140538 Search for a local minimum. Step number 6 out of a maximum of 270 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= -3.75D-08 DEPred=-2.18D-05 R= 1.72D-03 Trust test= 1.72D-03 RLast= 4.29D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00328 0.00635 0.00812 0.00876 Eigenvalues --- 0.01127 0.01204 0.01310 0.01524 0.01667 Eigenvalues --- 0.01699 0.01767 0.01801 0.01883 0.02014 Eigenvalues --- 0.02048 0.02067 0.02127 0.02134 0.02147 Eigenvalues --- 0.02168 0.02171 0.02181 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02225 0.02231 0.02241 Eigenvalues --- 0.02243 0.02274 0.02284 0.02372 0.02461 Eigenvalues --- 0.02500 0.02539 0.03165 0.04465 0.04549 Eigenvalues --- 0.05028 0.05387 0.05522 0.05604 0.05629 Eigenvalues --- 0.05933 0.06831 0.08197 0.09421 0.12587 Eigenvalues --- 0.15409 0.15892 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16043 0.16239 0.16921 Eigenvalues --- 0.18616 0.19207 0.21127 0.21830 0.21972 Eigenvalues --- 0.22422 0.22775 0.23166 0.23516 0.23583 Eigenvalues --- 0.23756 0.23989 0.24561 0.24925 0.24984 Eigenvalues --- 0.24996 0.24998 0.25000 0.25109 0.25658 Eigenvalues --- 0.26741 0.27411 0.29162 0.29944 0.30367 Eigenvalues --- 0.30620 0.33059 0.33161 0.34354 0.34446 Eigenvalues --- 0.34479 0.34578 0.34672 0.34840 0.35278 Eigenvalues --- 0.35359 0.35376 0.35390 0.35426 0.35435 Eigenvalues --- 0.35641 0.35858 0.35894 0.36002 0.36208 Eigenvalues --- 0.38712 0.40912 0.41485 0.41806 0.42319 Eigenvalues --- 0.43010 0.43450 0.44286 0.45338 0.45559 Eigenvalues --- 0.46553 0.46669 0.46856 0.46897 0.47432 Eigenvalues --- 0.47760 0.47845 0.48085 0.49714 0.52341 Eigenvalues --- 0.52618 0.53648 0.54236 0.55963 0.59221 Eigenvalues --- 0.63336 0.64154 1.25788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.61800129D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65213 0.57649 -0.10667 -0.04024 -0.02582 RFO-DIIS coefs: -0.05588 Iteration 1 RMS(Cart)= 0.01100944 RMS(Int)= 0.00002232 Iteration 2 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28084 -0.00004 -0.00006 -0.00024 -0.00030 3.28054 R2 3.24133 0.00002 -0.00015 0.00024 0.00009 3.24142 R3 2.56250 0.00002 -0.00022 0.00032 0.00010 2.56260 R4 2.54309 -0.00005 0.00036 -0.00042 -0.00006 2.54303 R5 2.65432 -0.00015 0.00042 -0.00068 -0.00027 2.65405 R6 1.84868 0.00008 0.00029 -0.00020 0.00008 1.84876 R7 2.54935 0.00028 -0.00001 0.00019 0.00018 2.54953 R8 2.54205 -0.00022 -0.00018 -0.00002 -0.00020 2.54185 R9 2.72491 -0.00012 0.00041 -0.00071 -0.00030 2.72461 R10 2.49714 0.00008 -0.00001 0.00011 0.00011 2.49725 R11 2.56661 -0.00005 0.00009 -0.00020 -0.00011 2.56650 R12 2.49698 0.00040 0.00022 0.00004 0.00026 2.49724 R13 2.46382 0.00020 0.00012 0.00002 0.00014 2.46395 R14 2.60047 0.00010 0.00008 -0.00005 0.00003 2.60050 R15 2.19814 -0.00002 0.00009 -0.00015 -0.00006 2.19808 R16 2.04377 0.00008 0.00000 0.00011 0.00011 2.04387 R17 2.04216 0.00002 -0.00005 0.00011 0.00006 2.04222 R18 2.93719 -0.00005 0.00010 -0.00040 -0.00030 2.93689 R19 2.06092 0.00010 -0.00003 0.00016 0.00013 2.06105 R20 2.06198 -0.00002 -0.00013 0.00022 0.00009 2.06207 R21 2.95249 0.00059 0.00059 -0.00032 0.00027 2.95276 R22 2.87245 0.00005 -0.00007 0.00016 0.00009 2.87253 R23 2.89699 0.00000 0.00005 -0.00006 -0.00002 2.89697 R24 2.83761 0.00050 0.00026 0.00011 0.00038 2.83799 R25 2.06599 -0.00015 -0.00022 0.00021 -0.00001 2.06598 R26 2.06425 -0.00000 0.00002 -0.00003 -0.00001 2.06425 R27 2.06561 -0.00004 -0.00005 0.00006 0.00001 2.06561 R28 2.06560 0.00003 -0.00000 0.00002 0.00002 2.06562 R29 2.59179 -0.00012 -0.00003 -0.00004 -0.00007 2.59172 R30 2.04278 0.00002 0.00002 -0.00001 0.00001 2.04279 R31 2.77199 -0.00004 0.00002 -0.00009 -0.00006 2.77193 R32 2.70084 -0.00004 -0.00015 0.00023 0.00008 2.70092 R33 2.65121 0.00008 0.00015 -0.00020 -0.00005 2.65116 R34 2.65068 0.00011 0.00017 -0.00023 -0.00006 2.65062 R35 2.61909 -0.00011 0.00001 -0.00008 -0.00007 2.61902 R36 2.05131 0.00000 -0.00005 0.00008 0.00003 2.05134 R37 2.65082 0.00012 0.00012 -0.00014 -0.00002 2.65081 R38 2.05054 0.00002 -0.00002 0.00005 0.00003 2.05056 R39 2.64928 0.00006 0.00011 -0.00014 -0.00003 2.64925 R40 2.62057 -0.00010 -0.00001 -0.00003 -0.00004 2.62052 R41 2.05070 0.00003 -0.00001 0.00003 0.00003 2.05072 R42 2.04977 0.00000 -0.00001 0.00002 0.00001 2.04979 R43 2.63558 0.00004 0.00004 -0.00005 -0.00001 2.63557 R44 2.63928 -0.00002 0.00002 -0.00003 -0.00000 2.63928 R45 2.62193 0.00008 -0.00005 0.00012 0.00007 2.62200 R46 2.04653 -0.00000 0.00003 -0.00006 -0.00003 2.04650 R47 2.62259 0.00002 -0.00000 -0.00005 -0.00005 2.62254 R48 2.63029 0.00000 -0.00003 0.00008 0.00006 2.63035 R49 2.04967 0.00001 0.00001 -0.00003 -0.00002 2.04966 R50 2.62006 -0.00001 0.00005 -0.00010 -0.00005 2.62001 R51 2.05021 0.00000 -0.00002 0.00004 0.00002 2.05023 A1 1.56368 0.00027 0.00012 0.00023 0.00035 1.56403 A2 1.85232 -0.00017 -0.00015 -0.00038 -0.00053 1.85179 A3 1.91622 -0.00026 0.00019 -0.00070 -0.00051 1.91571 A4 2.10918 0.00041 -0.00001 0.00112 0.00111 2.11028 A5 2.25324 -0.00014 -0.00019 -0.00028 -0.00047 2.25277 A6 1.78461 0.00054 -0.00021 0.00127 0.00106 1.78567 A7 1.78331 0.00040 -0.00024 0.00110 0.00086 1.78417 A8 1.96167 0.00016 0.00001 0.00025 0.00026 1.96194 A9 2.01272 -0.00060 0.00024 -0.00147 -0.00123 2.01149 A10 2.12056 0.00031 -0.00015 0.00079 0.00064 2.12120 A11 2.14988 0.00029 -0.00009 0.00067 0.00059 2.15047 A12 1.92785 -0.00008 0.00002 -0.00019 -0.00017 1.92769 A13 2.14411 -0.00007 -0.00004 -0.00005 -0.00009 2.14403 A14 2.21118 0.00014 0.00001 0.00026 0.00026 2.21144 A15 1.94278 -0.00019 0.00014 -0.00050 -0.00036 1.94242 A16 1.90483 0.00005 -0.00016 -0.00049 -0.00065 1.90418 A17 1.86356 0.00013 0.00014 0.00076 0.00090 1.86446 A18 1.93517 -0.00006 0.00008 -0.00069 -0.00062 1.93456 A19 1.91728 0.00012 -0.00002 0.00060 0.00059 1.91786 A20 1.89835 -0.00003 -0.00019 0.00039 0.00020 1.89855 A21 1.91632 0.00032 0.00015 0.00057 0.00071 1.91703 A22 1.92995 -0.00002 0.00047 -0.00008 0.00039 1.93034 A23 1.87313 -0.00019 -0.00046 0.00014 -0.00032 1.87282 A24 1.91071 -0.00008 -0.00005 0.00001 -0.00004 1.91067 A25 1.90323 -0.00040 -0.00060 -0.00038 -0.00098 1.90225 A26 1.93005 0.00037 0.00047 -0.00025 0.00022 1.93027 A27 1.93979 -0.00022 0.00020 -0.00028 -0.00007 1.93972 A28 1.91357 0.00052 0.00073 0.00056 0.00129 1.91486 A29 1.88996 -0.00007 -0.00000 -0.00051 -0.00051 1.88945 A30 1.91371 -0.00013 0.00016 -0.00040 -0.00024 1.91347 A31 1.91022 0.00010 -0.00037 0.00015 -0.00022 1.91000 A32 1.89593 -0.00020 -0.00074 0.00049 -0.00025 1.89568 A33 1.92082 -0.00006 0.00031 -0.00061 -0.00031 1.92051 A34 1.92965 -0.00001 -0.00025 0.00037 0.00012 1.92976 A35 1.92801 0.00005 0.00003 0.00012 0.00014 1.92816 A36 1.89788 0.00003 -0.00007 0.00010 0.00003 1.89791 A37 1.89412 0.00000 0.00014 -0.00021 -0.00007 1.89405 A38 1.89257 -0.00001 -0.00015 0.00024 0.00009 1.89266 A39 1.98215 -0.00033 -0.00011 -0.00025 -0.00037 1.98178 A40 2.15357 -0.00010 -0.00021 0.00062 0.00040 2.15397 A41 2.14746 0.00043 0.00034 -0.00037 -0.00003 2.14743 A42 1.92701 -0.00014 -0.00003 -0.00021 -0.00024 1.92677 A43 2.10862 0.00007 -0.00008 0.00014 0.00006 2.10868 A44 2.24726 0.00007 0.00013 0.00001 0.00014 2.24740 A45 1.99016 0.00005 -0.00000 0.00001 0.00000 1.99016 A46 2.08389 -0.00003 0.00001 0.00000 0.00001 2.08390 A47 2.20907 -0.00001 -0.00001 -0.00000 -0.00001 2.20906 A48 2.11576 -0.00002 -0.00007 0.00004 -0.00003 2.11573 A49 2.08960 -0.00003 -0.00002 0.00004 0.00002 2.08962 A50 2.07782 0.00005 0.00009 -0.00008 0.00001 2.07783 A51 2.10714 -0.00002 -0.00005 0.00007 0.00001 2.10715 A52 2.09743 0.00003 0.00016 -0.00018 -0.00002 2.09741 A53 2.07844 -0.00001 -0.00010 0.00011 0.00001 2.07844 A54 2.08894 -0.00003 -0.00014 0.00018 0.00004 2.08898 A55 2.10212 -0.00001 -0.00016 0.00020 0.00005 2.10216 A56 2.09208 0.00004 0.00030 -0.00039 -0.00008 2.09200 A57 2.09257 -0.00010 -0.00015 0.00011 -0.00004 2.09253 A58 2.09409 0.00005 -0.00015 0.00030 0.00015 2.09423 A59 2.09652 0.00005 0.00030 -0.00040 -0.00011 2.09641 A60 2.08878 -0.00002 -0.00022 0.00033 0.00011 2.08889 A61 2.09225 0.00003 0.00030 -0.00040 -0.00010 2.09215 A62 2.10215 -0.00001 -0.00008 0.00007 -0.00001 2.10214 A63 2.10712 -0.00003 0.00003 -0.00010 -0.00007 2.10705 A64 2.08211 0.00005 0.00017 -0.00011 0.00006 2.08217 A65 2.09392 -0.00002 -0.00020 0.00021 0.00000 2.09393 A66 2.09960 -0.00002 -0.00013 0.00017 0.00005 2.09964 A67 2.13693 0.00004 0.00016 -0.00023 -0.00007 2.13685 A68 2.04603 -0.00002 -0.00008 0.00007 -0.00001 2.04602 A69 2.09383 0.00002 0.00001 -0.00002 -0.00001 2.09382 A70 2.08739 -0.00004 0.00013 -0.00025 -0.00012 2.08727 A71 2.10194 0.00003 -0.00013 0.00027 0.00014 2.10208 A72 2.07092 0.00003 -0.00014 0.00018 0.00004 2.07096 A73 2.07685 0.00001 0.00005 -0.00012 -0.00006 2.07679 A74 2.13541 -0.00004 0.00009 -0.00007 0.00002 2.13543 A75 2.06358 0.00001 -0.00007 0.00004 -0.00004 2.06354 A76 2.09981 -0.00002 0.00019 -0.00022 -0.00003 2.09979 A77 2.11979 0.00001 -0.00012 0.00018 0.00006 2.11986 A78 2.08224 0.00001 0.00001 0.00001 0.00003 2.08226 A79 2.11954 0.00000 -0.00013 0.00018 0.00005 2.11959 A80 2.08140 -0.00001 0.00012 -0.00019 -0.00008 2.08133 A81 2.08365 -0.00004 -0.00002 -0.00006 -0.00008 2.08357 A82 2.05421 0.00001 -0.00004 0.00010 0.00006 2.05427 A83 2.14528 0.00003 0.00004 -0.00003 0.00001 2.14529 A84 3.13672 0.00039 0.00319 0.00380 0.00699 3.14370 A85 3.14282 -0.00002 -0.00090 0.00121 0.00031 3.14313 D1 -0.00041 0.00007 -0.00096 0.00369 0.00273 0.00232 D2 3.13825 0.00004 -0.00135 0.00284 0.00149 3.13974 D3 0.00834 -0.00005 0.00115 -0.00365 -0.00250 0.00584 D4 -3.10917 -0.00002 0.00022 -0.00126 -0.00104 -3.11021 D5 1.26678 0.00019 0.00318 -0.00127 0.00192 1.26870 D6 -0.84343 0.00009 0.00284 -0.00160 0.00125 -0.84218 D7 -2.94996 -0.00022 0.00228 -0.00133 0.00095 -2.94902 D8 0.00976 -0.00002 0.00016 -0.00077 -0.00061 0.00915 D9 3.05784 -0.00001 0.00002 0.00067 0.00070 3.05853 D10 -0.01157 0.00002 -0.00026 0.00092 0.00066 -0.01091 D11 3.13902 -0.00001 0.00062 -0.00113 -0.00052 3.13850 D12 -3.04967 -0.00002 -0.00013 -0.00077 -0.00089 -3.05056 D13 0.10092 -0.00005 0.00075 -0.00282 -0.00207 0.09884 D14 -1.56583 -0.00010 0.00025 -0.00031 -0.00006 -1.56589 D15 2.57576 0.00007 0.00017 0.00123 0.00140 2.57716 D16 0.52664 0.00002 0.00039 0.00061 0.00101 0.52764 D17 1.46230 -0.00009 0.00011 0.00144 0.00155 1.46385 D18 -0.67930 0.00008 0.00003 0.00298 0.00301 -0.67629 D19 -2.72842 0.00003 0.00026 0.00236 0.00262 -2.72580 D20 -0.00519 0.00002 -0.00001 0.00040 0.00039 -0.00479 D21 3.12908 -0.00000 -0.00003 0.00008 0.00005 3.12913 D22 -0.00141 -0.00001 -0.00013 0.00011 -0.00002 -0.00143 D23 -3.13553 0.00001 -0.00011 0.00044 0.00033 -3.13520 D24 0.00768 -0.00000 0.00023 -0.00061 -0.00038 0.00730 D25 3.13985 0.00002 -0.00069 0.00154 0.00086 3.14070 D26 -0.00772 -0.00007 0.00048 -0.00265 -0.00217 -0.00989 D27 3.13679 -0.00004 0.00087 -0.00180 -0.00093 3.13586 D28 0.01453 0.00003 0.00044 -0.00026 0.00018 0.01471 D29 -3.13836 0.00003 0.00011 0.00050 0.00061 -3.13775 D30 0.92722 -0.00002 0.00138 0.00572 0.00710 0.93432 D31 3.04900 0.00010 0.00203 0.00598 0.00801 3.05701 D32 -1.12051 0.00026 0.00219 0.00545 0.00764 -1.11287 D33 3.05128 -0.00014 0.00132 0.00428 0.00560 3.05688 D34 -1.11013 -0.00001 0.00197 0.00454 0.00651 -1.10362 D35 1.00355 0.00014 0.00214 0.00401 0.00614 1.00969 D36 -1.13312 -0.00014 0.00113 0.00471 0.00583 -1.12729 D37 0.98866 -0.00002 0.00177 0.00497 0.00674 0.99540 D38 3.10233 0.00014 0.00194 0.00444 0.00638 3.10871 D39 -1.04098 0.00013 0.00173 0.00101 0.00274 -1.03825 D40 1.07756 0.00017 0.00255 0.00071 0.00325 1.08081 D41 -3.13971 0.00018 0.00206 0.00132 0.00338 -3.13633 D42 3.12866 -0.00021 0.00127 0.00035 0.00162 3.13028 D43 -1.03599 -0.00016 0.00209 0.00005 0.00214 -1.03385 D44 1.02993 -0.00015 0.00161 0.00066 0.00227 1.03220 D45 1.03130 0.00010 0.00176 0.00097 0.00273 1.03403 D46 -3.13334 0.00015 0.00258 0.00067 0.00325 -3.13010 D47 -1.06743 0.00016 0.00210 0.00128 0.00338 -1.06405 D48 -0.04314 0.00013 0.00732 -0.00035 0.00698 -0.03616 D49 3.13779 0.00021 0.00867 -0.00067 0.00801 -3.13739 D50 2.03175 0.00019 0.00691 0.00020 0.00711 2.03886 D51 -1.07051 0.00027 0.00827 -0.00012 0.00814 -1.06237 D52 -2.14960 0.00006 0.00675 -0.00019 0.00657 -2.14304 D53 1.03132 0.00015 0.00811 -0.00051 0.00760 1.03892 D54 1.00432 0.00019 0.00113 -0.00132 -0.00019 1.00413 D55 3.10128 0.00019 0.00108 -0.00135 -0.00027 3.10100 D56 -1.08692 0.00020 0.00075 -0.00074 0.00001 -1.08691 D57 -1.11413 -0.00023 -0.00003 -0.00158 -0.00161 -1.11574 D58 0.98282 -0.00024 -0.00008 -0.00161 -0.00169 0.98113 D59 3.07781 -0.00023 -0.00041 -0.00100 -0.00141 3.07640 D60 3.09102 0.00003 0.00101 -0.00203 -0.00102 3.09000 D61 -1.09521 0.00002 0.00096 -0.00206 -0.00110 -1.09631 D62 0.99977 0.00003 0.00063 -0.00145 -0.00082 0.99896 D63 2.35183 0.00000 0.00123 -0.00544 -0.00421 2.34762 D64 -0.79296 -0.00003 0.00080 -0.00637 -0.00557 -0.79853 D65 -1.79719 -0.00002 0.00206 -0.00568 -0.00362 -1.80081 D66 1.34120 -0.00005 0.00163 -0.00661 -0.00498 1.33622 D67 0.28962 -0.00009 0.00126 -0.00544 -0.00418 0.28544 D68 -2.85517 -0.00013 0.00082 -0.00637 -0.00555 -2.86071 D69 -0.01453 0.00003 -0.00115 0.00302 0.00187 -0.01266 D70 3.13931 0.00003 -0.00079 0.00220 0.00141 3.14072 D71 3.10053 -0.00001 -0.00013 0.00039 0.00027 3.10080 D72 -0.02881 -0.00000 0.00024 -0.00043 -0.00020 -0.02901 D73 2.85162 -0.00000 0.00024 -0.00046 -0.00022 2.85140 D74 -0.28792 -0.00000 0.00034 -0.00066 -0.00031 -0.28824 D75 -0.30281 -0.00000 -0.00015 0.00040 0.00026 -0.30255 D76 2.84083 -0.00001 -0.00004 0.00021 0.00017 2.84100 D77 3.13255 -0.00000 0.00024 -0.00035 -0.00012 3.13243 D78 -0.02939 -0.00000 0.00045 -0.00068 -0.00022 -0.02961 D79 -0.01107 -0.00000 0.00013 -0.00016 -0.00003 -0.01110 D80 3.11018 -0.00000 0.00035 -0.00048 -0.00013 3.11004 D81 -3.13591 0.00000 -0.00024 0.00035 0.00012 -3.13579 D82 -0.00271 -0.00000 -0.00034 0.00037 0.00003 -0.00268 D83 0.00768 0.00000 -0.00013 0.00016 0.00003 0.00771 D84 3.14088 -0.00001 -0.00024 0.00018 -0.00006 3.14083 D85 0.00685 0.00000 -0.00001 -0.00000 -0.00001 0.00684 D86 3.13812 0.00000 0.00006 -0.00005 0.00000 3.13812 D87 -3.11461 -0.00000 -0.00023 0.00032 0.00009 -3.11452 D88 0.01665 0.00000 -0.00016 0.00027 0.00011 0.01676 D89 3.13858 0.00001 -0.00010 0.00022 0.00012 3.13870 D90 0.00085 0.00000 -0.00011 0.00016 0.00005 0.00091 D91 0.00726 0.00000 -0.00016 0.00027 0.00010 0.00736 D92 -3.13047 -0.00000 -0.00017 0.00021 0.00004 -3.13044 D93 3.14127 -0.00001 0.00010 -0.00022 -0.00012 3.14115 D94 0.00315 -0.00000 0.00019 -0.00026 -0.00007 0.00307 D95 -0.00419 -0.00000 0.00011 -0.00016 -0.00006 -0.00424 D96 3.14088 0.00000 0.00020 -0.00021 -0.00001 3.14087 D97 -0.00014 0.00000 0.00001 0.00000 0.00002 -0.00013 D98 -3.13329 0.00001 0.00012 -0.00002 0.00010 -3.13319 D99 3.13796 -0.00000 -0.00008 0.00004 -0.00003 3.13793 D100 0.00481 0.00000 0.00003 0.00003 0.00005 0.00487 D101 -3.10230 -0.00001 0.00045 -0.00079 -0.00034 -3.10264 D102 0.03165 0.00004 0.00118 -0.00102 0.00016 0.03182 D103 0.00196 -0.00009 -0.00083 -0.00050 -0.00132 0.00064 D104 3.13592 -0.00004 -0.00010 -0.00073 -0.00082 3.13510 D105 -0.03044 0.00011 0.00119 -0.00028 0.00091 -0.02953 D106 3.10113 -0.00001 -0.00062 0.00084 0.00021 3.10134 D107 -3.13384 0.00020 0.00250 -0.00059 0.00191 -3.13193 D108 -0.00227 0.00007 0.00069 0.00052 0.00122 -0.00106 D109 3.13922 0.00003 0.00025 0.00023 0.00047 3.13969 D110 -0.00029 0.00004 0.00035 0.00026 0.00061 0.00032 D111 0.00533 -0.00001 -0.00049 0.00046 -0.00003 0.00530 D112 -3.13418 0.00000 -0.00039 0.00049 0.00010 -3.13408 D113 -3.14069 0.00003 0.00042 0.00002 0.00043 -3.14026 D114 0.00042 -0.00001 -0.00004 0.00005 0.00001 0.00044 D115 -0.00119 0.00002 0.00031 -0.00001 0.00030 -0.00089 D116 3.13992 -0.00002 -0.00015 0.00003 -0.00012 3.13980 D117 0.00091 -0.00004 -0.00046 0.00002 -0.00043 0.00048 D118 -3.14135 -0.00006 -0.00089 0.00031 -0.00058 3.14126 D119 -3.14020 -0.00000 0.00001 -0.00001 -0.00001 -3.14020 D120 0.00073 -0.00002 -0.00042 0.00027 -0.00015 0.00058 D121 3.13257 -0.00013 -0.00183 0.00081 -0.00103 3.13154 D122 0.00084 -0.00001 -0.00005 -0.00029 -0.00034 0.00050 D123 -0.00837 -0.00011 -0.00141 0.00053 -0.00088 -0.00925 D124 -3.14010 0.00001 0.00037 -0.00057 -0.00020 -3.14030 Item Value Threshold Converged? Maximum Force 0.000603 0.000002 NO RMS Force 0.000141 0.000001 NO Maximum Displacement 0.052027 0.000006 NO RMS Displacement 0.011014 0.000004 NO Predicted change in Energy=-1.302782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999834 7.968829 6.697732 2 9 0 -2.021537 10.797329 2.826253 3 9 0 2.453480 9.487219 0.046514 4 8 0 1.047221 8.393173 4.497255 5 7 0 1.087318 11.149605 5.101689 6 7 0 2.100562 10.863231 5.945217 7 7 0 2.723958 12.459691 4.467145 8 7 0 -0.528666 7.363909 6.474793 9 7 0 3.820504 4.283843 11.918035 10 6 0 3.054542 11.675869 5.525850 11 6 0 1.477351 12.093327 4.226176 12 6 0 -0.144439 10.401345 5.142633 13 6 0 -0.086533 9.167003 4.200091 14 6 0 -1.389302 8.320991 4.369097 15 6 0 -1.379310 7.099540 3.442773 16 6 0 -1.519642 7.871123 5.795992 17 6 0 -2.204242 7.286036 8.055314 18 6 0 -0.888607 7.033766 7.761327 19 6 0 3.020246 4.753728 11.216775 20 6 0 0.112790 6.454214 8.662961 21 6 0 -0.090606 6.421077 10.050676 22 6 0 0.857611 5.861260 10.892273 23 6 0 2.037859 5.328903 10.352545 24 6 0 2.256862 5.364393 8.968289 25 6 0 1.299221 5.923463 8.135608 26 6 0 0.057038 9.646842 2.764897 27 6 0 1.197056 9.328513 2.027222 28 6 0 1.341968 9.808797 0.733586 29 6 0 0.384111 10.609030 0.126885 30 6 0 -0.758608 10.933244 0.852502 31 6 0 -0.901239 10.451696 2.144792 32 1 0 4.022526 11.707883 6.007283 33 1 0 0.829057 12.478470 3.452043 34 1 0 0.857492 7.949653 5.348375 35 1 0 -2.244536 8.956407 4.124021 36 1 0 -2.742971 7.088629 8.971479 37 1 0 -0.988769 6.852987 10.480923 38 1 0 0.696976 5.840985 11.965237 39 1 0 3.171648 4.952008 8.555059 40 1 0 1.460339 5.946334 7.063184 41 1 0 1.967548 8.711741 2.473028 42 1 0 0.532222 10.967695 -0.885957 43 1 0 -1.540232 11.555368 0.429285 44 1 0 -0.970797 11.059039 4.870399 45 1 0 -0.281144 10.074224 6.174632 46 1 0 -0.499331 6.484410 3.643979 47 1 0 -2.275047 6.492584 3.597937 48 1 0 -1.351473 7.413609 2.396156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893447 0.000000 3 F 8.734005 5.428547 0.000000 4 O 4.626102 4.241402 4.794121 0.000000 5 N 5.419364 3.868680 5.494062 2.822210 0.000000 6 N 5.912519 5.169524 6.067344 3.050789 1.349152 7 N 7.609544 5.289206 5.333923 4.398742 2.190333 8 N 2.553880 5.227704 7.397595 2.730103 4.339161 9 N 9.345999 12.618061 13.033683 8.924442 10.053436 10 C 7.195201 5.816033 5.930817 3.982894 2.080105 11 C 6.570027 3.985174 5.021374 3.734921 1.345087 12 C 4.060634 3.007643 5.792688 2.422668 1.441803 13 C 4.020094 2.879173 4.879181 1.404463 2.474170 14 C 2.853134 2.985354 5.900151 2.440959 3.830327 15 C 3.738519 3.803446 5.650298 2.945075 5.023872 16 C 1.735987 4.199278 7.173142 2.923703 4.245792 17 C 1.715284 6.301241 9.522629 4.945457 5.872430 18 C 2.542214 6.308954 8.758272 4.031078 5.283757 19 C 8.185352 11.504154 12.145036 7.892423 9.057469 20 C 3.980529 7.581897 9.429799 4.688905 5.973196 21 C 4.701210 8.664431 10.768327 6.002025 6.945427 22 C 6.075845 9.885087 11.546638 6.880609 7.845395 23 C 6.760563 10.150244 11.121088 6.682480 7.896556 24 C 6.290578 9.249114 9.830281 5.534156 7.055999 25 C 4.973216 7.935443 8.914376 4.404609 6.046662 26 C 5.256176 2.376523 3.627398 2.356526 2.963170 27 C 6.424663 3.627012 2.350956 2.645444 3.575019 28 C 7.603142 4.082845 1.345711 4.031882 4.576345 29 C 7.848425 3.620661 2.355251 4.944681 5.053256 30 C 6.926584 2.347159 3.613602 4.795540 4.637871 31 C 5.594461 1.356068 4.072730 3.683490 3.631071 32 H 7.985661 6.890484 6.551643 4.703184 3.122054 33 H 6.747723 3.368046 4.814973 4.222525 2.133990 34 H 4.086575 4.770657 5.746392 0.978321 3.217665 35 H 2.858282 2.263388 6.243331 3.360387 4.106970 36 H 2.451664 7.213787 10.602421 6.007168 6.792490 37 H 4.427417 8.672856 11.298901 6.505515 7.190775 38 H 6.777959 10.746008 12.587147 7.899816 8.685742 39 H 7.116042 9.693099 9.668466 5.728925 7.394620 40 H 4.910925 7.321694 7.921986 3.569549 5.573208 41 H 6.563149 4.515224 2.593350 2.246326 3.691591 42 H 8.887123 4.509015 2.598565 5.989353 6.016072 43 H 7.367980 2.559636 4.513700 5.765654 5.375874 44 H 4.123777 2.313240 6.120960 3.364294 2.073050 45 H 3.478160 3.842328 6.736213 2.721044 2.044588 46 H 4.216803 4.646188 5.538746 2.600630 5.138718 47 H 3.509038 4.380707 6.628681 3.931726 5.937560 48 H 4.639927 3.476138 4.929335 3.335849 5.217785 6 7 8 9 10 6 N 0.000000 7 N 2.263185 0.000000 8 N 4.408917 6.370025 0.000000 9 N 9.051028 11.115875 7.617806 0.000000 10 C 1.321487 1.358131 5.686200 9.802488 0.000000 11 C 2.203776 1.321483 5.607832 11.209064 2.085894 12 C 2.428478 3.594548 3.338907 9.952421 3.464787 13 C 3.272008 4.337277 2.936137 9.933622 4.233013 14 C 4.596335 5.835869 2.467926 10.021333 5.686919 15 C 5.704131 6.827692 3.160164 10.334229 6.703808 16 C 4.699027 6.389752 1.303867 8.880605 5.955857 17 C 5.981653 7.995550 2.304705 7.760886 7.302303 18 C 5.186347 7.303624 1.376126 6.856823 6.488059 19 C 8.121649 10.248276 6.472574 1.163172 8.961241 20 C 5.547685 7.777456 2.455013 5.390098 6.764692 21 C 6.433409 8.692667 3.723945 4.832347 7.614384 22 C 7.144088 9.397064 4.867632 3.509868 8.211862 23 C 7.075116 9.271289 5.075949 2.592438 8.038321 24 C 6.276991 8.415565 4.239664 3.509069 7.233354 25 C 5.462716 7.629533 2.859083 4.832389 6.556078 26 C 3.971150 4.233466 4.395243 11.256348 4.552455 27 C 4.303762 4.253108 5.159329 11.408741 4.604425 28 C 5.371070 4.782949 6.514461 12.718497 5.420762 29 C 6.071557 5.266658 7.187483 13.814775 6.117040 30 C 5.840847 5.246328 6.663572 13.697767 6.077153 31 C 4.860391 4.750518 5.331243 12.484132 5.345873 32 H 2.100294 2.150237 6.308885 9.491795 1.081571 33 H 3.231353 2.149752 6.094191 12.156221 3.146050 34 H 3.223411 4.959910 1.879720 8.085668 4.329343 35 H 5.082579 6.089061 3.317588 10.925393 6.118891 36 H 6.845853 8.889581 3.348487 7.721931 8.156365 37 H 6.796960 9.021364 4.064704 5.638697 8.010076 38 H 7.964524 10.204769 5.828075 3.490465 9.003871 39 H 6.549890 8.560185 4.882324 3.489566 7.375644 40 H 5.082875 7.124604 2.512342 5.648348 6.142675 41 H 4.086894 4.312284 4.905289 10.594711 4.391735 42 H 7.009674 5.973730 8.263982 14.813132 6.926390 43 H 6.645295 5.941838 7.425616 14.615196 6.863050 44 H 3.259880 3.971858 4.052597 10.887103 4.124736 45 H 2.519461 4.199596 2.738096 9.129004 3.756726 46 H 5.588310 6.838946 2.964437 9.589759 6.566788 47 H 6.615000 7.832748 3.476400 10.547906 7.680352 48 H 6.034258 6.808897 4.161101 11.278783 6.882937 11 12 13 14 15 11 C 0.000000 12 C 2.516525 0.000000 13 C 3.318100 1.554135 0.000000 14 C 4.740111 2.544782 1.562533 0.000000 15 C 5.806216 3.913611 2.553274 1.533010 0.000000 16 C 5.410480 2.952979 2.505994 1.501799 2.480459 17 C 7.164250 4.736206 4.783876 3.914518 4.689438 18 C 6.610160 4.330350 4.228052 3.662632 4.346841 19 C 10.252742 8.877275 8.852284 8.891579 9.235477 20 C 7.303881 5.295160 5.226487 4.917154 5.467465 21 C 8.279958 6.319361 6.462931 6.129978 6.766495 22 C 9.146561 7.394243 7.523605 7.324665 7.876052 23 C 9.143522 7.591790 7.556239 7.516627 7.909308 24 C 8.268847 6.765558 6.533533 6.571800 6.838407 25 C 7.306340 5.576152 5.284804 5.211804 5.529953 26 C 3.184010 2.502698 1.520079 2.534411 3.001892 27 C 3.543749 3.557577 2.528843 3.631629 3.689142 28 C 4.175595 4.690438 3.803836 4.784385 4.699481 29 C 4.494719 5.047794 4.346487 5.135803 5.140164 30 C 4.210342 4.366388 3.844170 4.425842 4.668197 31 C 3.561573 3.092302 2.557037 3.118597 3.626329 32 H 3.130308 4.451770 5.158138 6.591099 7.549396 33 H 1.080696 2.849603 3.516205 4.800702 5.814625 34 H 4.337463 2.656499 1.921375 2.478904 3.058970 35 H 4.868588 2.745145 2.169588 1.093271 2.158859 36 H 8.085544 5.690916 5.843154 4.953086 5.694408 37 H 8.524364 6.465376 6.754077 6.298404 7.053288 38 H 9.979670 8.249411 8.483735 8.258591 8.861564 39 H 8.521051 7.234387 6.880964 7.048020 7.173463 40 H 6.770113 5.109888 4.578518 4.584491 4.743508 41 H 3.840435 3.800268 2.721995 3.875075 3.839408 42 H 5.319231 6.092825 5.430767 6.189740 6.111831 43 H 4.879712 5.049323 4.694306 5.099617 5.381581 44 H 2.734631 1.090661 2.193407 2.814846 4.228786 45 H 3.311429 1.091200 2.181681 2.749872 4.185423 46 H 5.975464 4.208835 2.770554 2.165842 1.092352 47 H 6.770782 4.712111 3.507805 2.173086 1.093076 48 H 5.766366 4.233985 2.815785 2.171927 1.093078 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.227535 1.371482 0.000000 19 C 7.727459 6.610802 5.693666 0.000000 20 C 3.590540 2.535705 1.466841 4.226928 0.000000 21 C 4.716685 3.032669 2.500662 3.717155 1.402934 22 C 5.971846 4.410585 3.771852 2.451310 2.424084 23 C 6.315130 5.206060 4.264408 1.429267 2.797661 24 C 5.532553 4.942438 3.759993 2.451807 2.424455 25 C 4.148875 3.759961 2.481824 3.718037 1.402645 26 C 3.850537 6.218947 5.717231 10.205754 6.706947 27 C 4.869093 7.216539 6.518882 10.425957 7.312336 28 C 6.129547 8.517489 7.878160 11.758724 8.697073 29 C 6.577171 8.977853 8.525669 12.814813 9.497405 30 C 5.864627 8.201980 7.934399 12.644537 9.045679 31 C 4.513651 6.830336 6.574791 11.408145 7.713277 32 H 6.743960 7.906947 7.003090 8.746636 7.066803 33 H 5.677864 7.573135 7.152979 11.169782 7.997398 34 H 2.420185 4.140304 3.116096 7.023501 3.711792 35 H 2.121037 4.271630 4.331869 9.782004 5.693850 36 H 3.491783 1.080998 2.214981 6.611187 2.941605 37 H 4.823589 2.747451 2.727438 4.584819 2.162740 38 H 6.862538 5.078655 4.648619 2.672060 3.409157 39 H 6.175911 5.881974 4.631350 2.673382 3.409527 40 H 3.767077 4.025950 2.680944 4.594338 2.152467 41 H 4.889706 7.113254 6.240139 9.655422 6.844839 42 H 7.645086 10.049337 9.605731 13.830393 10.570206 43 H 6.509657 8.764954 8.638770 13.543641 9.825868 44 H 3.364634 5.089265 4.956515 9.796012 6.063176 45 H 2.555562 3.874179 3.482958 8.039282 4.410378 46 H 2.755933 4.796791 4.172036 8.528184 5.056261 47 H 2.702305 4.528000 4.421415 9.439833 5.599795 48 H 3.434601 5.724470 5.398480 10.197559 6.506715 21 22 23 24 25 21 C 0.000000 22 C 1.385927 0.000000 23 C 2.411293 1.402746 0.000000 24 C 2.792625 2.430328 1.401923 0.000000 25 C 2.418000 2.792506 2.411203 1.386721 0.000000 26 C 7.969312 9.001432 8.952131 7.852431 6.652150 27 C 8.630589 9.525029 9.274418 8.063241 6.994082 28 C 10.016840 10.909471 10.633818 9.402132 8.359878 29 C 10.781741 11.775359 11.626639 10.449107 9.323712 30 C 10.267049 11.363722 11.378914 10.294230 9.076133 31 C 8.911006 10.034145 10.111801 9.078236 7.825394 32 H 7.824142 8.250019 7.969416 7.219764 6.738373 33 H 9.004430 9.957173 10.009717 9.114697 8.070003 34 H 5.034587 5.924203 5.770902 4.663216 3.474080 35 H 6.796510 8.063031 8.384044 7.525429 6.152218 36 H 2.940295 4.261463 5.278287 5.288793 4.289010 37 H 1.085521 2.135848 3.391134 3.877899 3.405792 38 H 2.149961 1.085111 2.158928 3.412049 3.877571 39 H 3.877800 3.412342 2.158352 1.085197 2.150732 40 H 3.399400 3.877168 3.396269 2.145351 1.084700 41 H 8.179480 8.957728 8.575274 7.312788 6.347123 42 H 11.860421 12.841660 12.663603 11.466365 10.364419 43 H 11.001524 12.150993 12.249192 11.209848 9.958326 44 H 7.008616 8.162287 8.481768 7.722660 6.495283 45 H 5.329682 6.426660 6.734300 6.035603 4.855079 46 H 6.420034 7.400498 7.264804 6.099124 4.870747 47 H 6.812837 7.963633 8.098150 7.117001 5.804287 48 H 7.820907 8.914809 8.895937 7.772535 6.495230 26 27 28 29 30 26 C 0.000000 27 C 1.394682 0.000000 28 C 2.409045 1.387504 0.000000 29 C 2.826993 2.431437 1.387786 0.000000 30 C 2.444865 2.789221 2.385570 1.391920 0.000000 31 C 1.396644 2.382899 2.727050 2.397671 1.386450 32 H 5.521419 5.430062 6.213196 7.001759 7.073265 33 H 3.014349 3.476746 3.844508 3.840502 3.415555 34 H 3.193045 3.612010 4.998741 5.878804 5.632626 35 H 2.760645 4.047170 5.008456 5.061427 4.101061 36 H 7.273663 8.292382 9.589000 10.019915 9.199812 37 H 8.272630 9.075854 10.448911 11.099494 10.459827 38 H 9.976990 10.544053 11.929355 12.766311 12.310268 39 H 8.078876 8.103423 9.386776 10.526461 10.514346 40 H 5.842798 6.072015 7.415959 8.426817 8.268348 41 H 2.147009 1.082962 2.149543 3.407545 3.872093 42 H 3.911417 3.408157 2.149803 1.084632 2.165564 43 H 3.413038 3.873633 3.383813 2.165663 1.084936 44 H 2.735669 3.972147 4.901551 4.953706 4.025462 45 H 3.453015 4.465665 5.684181 6.107685 5.412111 46 H 3.329160 3.685180 4.786681 5.492077 5.258488 47 H 4.010226 4.750278 5.681951 6.005368 5.436585 48 H 2.665933 3.209045 3.969344 4.286322 3.888726 31 32 33 34 35 31 C 0.000000 32 H 6.382814 0.000000 33 H 2.968273 4.161887 0.000000 34 H 4.429030 4.957408 4.909895 0.000000 35 H 2.820937 7.098829 4.722654 3.483558 0.000000 36 H 7.829806 8.711827 8.501409 5.179921 5.218705 37 H 9.080169 8.288339 9.184537 5.563669 6.812601 38 H 10.966042 8.998721 10.795746 6.946589 8.935491 39 H 9.376913 7.270282 9.390215 4.962259 8.062528 40 H 7.075728 6.393371 7.490505 2.705047 5.605829 41 H 3.371219 5.068606 4.054982 3.175000 4.530705 42 H 3.392124 7.761885 4.603128 6.934066 6.070877 43 H 2.137608 7.879188 3.950027 6.553451 4.571840 44 H 2.793320 5.162052 2.695551 3.638596 2.569154 45 H 4.094705 4.606346 3.798083 2.548135 3.051135 46 H 4.260100 7.301854 6.142492 2.625428 3.063813 47 H 4.435487 8.524302 6.744448 3.872969 2.519547 48 H 3.081537 7.769228 5.614484 3.725918 2.482601 36 37 38 39 40 36 H 0.000000 37 H 2.326193 0.000000 38 H 4.727836 2.463548 0.000000 39 H 6.302481 4.963038 4.306227 0.000000 40 H 4.755443 4.301289 4.962251 2.478498 0.000000 41 H 8.188611 8.736199 9.997881 7.250969 5.382776 42 H 11.087970 12.184014 13.837032 11.501645 9.447979 43 H 9.714290 11.110893 13.066654 11.481915 9.190936 44 H 5.976924 7.012074 8.963608 8.248175 6.071118 45 H 4.774592 5.424136 7.239346 6.620068 4.567468 46 H 5.812165 6.864343 8.431398 6.320051 3.977536 47 H 5.426710 7.011412 8.903326 7.524155 5.124396 48 H 6.728800 8.112294 9.911437 8.028087 5.642723 41 42 43 44 45 41 H 0.000000 42 H 4.293281 0.000000 43 H 4.956573 2.523943 0.000000 44 H 4.459939 5.950045 4.504896 0.000000 45 H 4.540357 7.163223 6.065320 1.773839 0.000000 46 H 3.523864 6.456335 6.093632 4.759581 4.397564 47 H 4.918301 6.929118 6.017648 4.916577 4.841812 48 H 3.564681 5.191541 4.588941 4.422211 4.743559 46 47 48 46 H 0.000000 47 H 1.776332 0.000000 48 H 1.773871 1.773570 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328524 0.0738575 0.0661539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1479465298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0935449832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.009448 0.001942 -0.001734 Rot= 1.000000 -0.000042 -0.000090 0.000227 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3142 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2195 1147. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090292 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000097301 0.000138393 0.000095193 2 9 -0.000002094 0.000033977 0.000019265 3 9 -0.000032883 0.000016620 0.000029366 4 8 0.000025311 0.000000864 0.000024691 5 7 0.000003112 -0.000110325 0.000016081 6 7 -0.000009002 0.000064888 -0.000114945 7 7 -0.000043361 -0.000026057 0.000056813 8 7 0.000140221 -0.000020534 0.000015485 9 7 -0.000013226 0.000022002 0.000117770 10 6 0.000161794 0.000012971 0.000062924 11 6 -0.000026022 0.000095855 -0.000041620 12 6 -0.000039379 0.000159274 0.000044955 13 6 0.000116116 -0.000085771 0.000088089 14 6 -0.000124323 -0.000050522 -0.000017591 15 6 0.000005474 -0.000005368 -0.000044247 16 6 -0.000171984 -0.000104264 -0.000012060 17 6 -0.000054058 -0.000134889 0.000018316 18 6 -0.000050254 0.000131817 -0.000034465 19 6 0.000022380 -0.000037226 -0.000263666 20 6 -0.000052939 0.000030452 0.000006765 21 6 -0.000027574 0.000003123 0.000131813 22 6 -0.000119755 0.000059340 0.000034428 23 6 0.000001767 0.000016262 0.000100552 24 6 0.000043067 -0.000007412 -0.000089141 25 6 0.000123920 -0.000059404 -0.000033170 26 6 0.000000478 0.000041260 -0.000003743 27 6 -0.000008174 0.000006347 0.000004047 28 6 0.000106427 -0.000042229 -0.000084675 29 6 -0.000067530 0.000043690 0.000049083 30 6 -0.000005115 0.000015065 -0.000016794 31 6 0.000022527 -0.000075451 -0.000067710 32 1 0.000005797 0.000000568 0.000014379 33 1 -0.000005128 -0.000026928 0.000014983 34 1 -0.000010870 0.000006937 -0.000064477 35 1 0.000007647 -0.000095477 0.000014802 36 1 -0.000021885 -0.000024496 0.000003198 37 1 0.000010441 -0.000014421 0.000012688 38 1 -0.000035918 0.000012447 0.000009680 39 1 0.000015904 -0.000002827 -0.000031290 40 1 0.000022521 -0.000003079 -0.000002372 41 1 -0.000001113 -0.000002882 0.000007919 42 1 0.000005904 0.000001047 -0.000010631 43 1 0.000003232 -0.000001465 -0.000000477 44 1 -0.000007699 -0.000049285 0.000010491 45 1 -0.000049517 0.000029445 -0.000038416 46 1 0.000002211 -0.000001028 0.000000994 47 1 0.000033191 0.000037816 -0.000002484 48 1 0.000003063 0.000000881 -0.000030796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263666 RMS 0.000061352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229312 RMS 0.000040295 Search for a local minimum. Step number 7 out of a maximum of 270 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= -1.22D-05 DEPred=-1.30D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 2.1213D-01 9.9087D-02 Trust test= 9.34D-01 RLast= 3.30D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00328 0.00484 0.00779 0.00871 Eigenvalues --- 0.01140 0.01204 0.01303 0.01521 0.01660 Eigenvalues --- 0.01696 0.01800 0.01804 0.01977 0.02043 Eigenvalues --- 0.02067 0.02126 0.02129 0.02134 0.02168 Eigenvalues --- 0.02170 0.02180 0.02195 0.02201 0.02204 Eigenvalues --- 0.02217 0.02220 0.02229 0.02237 0.02244 Eigenvalues --- 0.02250 0.02285 0.02369 0.02430 0.02486 Eigenvalues --- 0.02538 0.02761 0.03399 0.04529 0.04787 Eigenvalues --- 0.05055 0.05445 0.05547 0.05606 0.05640 Eigenvalues --- 0.05929 0.06818 0.08233 0.09405 0.12565 Eigenvalues --- 0.15658 0.15946 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16075 0.16301 0.17453 Eigenvalues --- 0.18722 0.19350 0.21029 0.21770 0.22013 Eigenvalues --- 0.22415 0.22863 0.23231 0.23524 0.23695 Eigenvalues --- 0.23963 0.24183 0.24568 0.24903 0.24988 Eigenvalues --- 0.24995 0.24999 0.25029 0.25303 0.25834 Eigenvalues --- 0.26655 0.28079 0.29147 0.30006 0.30329 Eigenvalues --- 0.30574 0.32466 0.33383 0.34441 0.34450 Eigenvalues --- 0.34557 0.34591 0.34747 0.34956 0.35283 Eigenvalues --- 0.35359 0.35372 0.35392 0.35424 0.35441 Eigenvalues --- 0.35641 0.35882 0.35901 0.36026 0.36154 Eigenvalues --- 0.39425 0.41064 0.41468 0.41779 0.42324 Eigenvalues --- 0.43018 0.43450 0.44591 0.45352 0.46367 Eigenvalues --- 0.46554 0.46687 0.46858 0.46918 0.47474 Eigenvalues --- 0.47766 0.47859 0.48407 0.49715 0.52296 Eigenvalues --- 0.52718 0.53654 0.54249 0.56080 0.59497 Eigenvalues --- 0.64014 0.64414 1.26024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.68121664D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25190 -0.01278 0.06314 -0.13127 -0.07791 RFO-DIIS coefs: -0.03369 -0.05937 Iteration 1 RMS(Cart)= 0.00391268 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28054 0.00002 -0.00050 0.00025 -0.00025 3.28029 R2 3.24142 -0.00003 0.00019 -0.00013 0.00006 3.24148 R3 2.56260 0.00002 0.00015 0.00001 0.00017 2.56276 R4 2.54303 -0.00005 -0.00006 -0.00011 -0.00017 2.54286 R5 2.65405 -0.00000 -0.00012 -0.00011 -0.00023 2.65382 R6 1.84876 -0.00006 0.00013 -0.00019 -0.00006 1.84870 R7 2.54953 0.00002 -0.00034 0.00032 -0.00001 2.54951 R8 2.54185 0.00004 0.00017 -0.00011 0.00006 2.54190 R9 2.72461 0.00009 -0.00039 0.00023 -0.00015 2.72446 R10 2.49725 0.00002 0.00004 0.00005 0.00009 2.49734 R11 2.56650 0.00001 -0.00013 0.00003 -0.00010 2.56640 R12 2.49724 0.00006 -0.00039 0.00040 0.00000 2.49725 R13 2.46395 0.00005 0.00002 0.00008 0.00010 2.46406 R14 2.60050 0.00001 -0.00015 0.00011 -0.00004 2.60046 R15 2.19808 0.00005 -0.00011 0.00006 -0.00005 2.19803 R16 2.04387 0.00001 -0.00009 0.00013 0.00004 2.04391 R17 2.04222 -0.00002 0.00007 -0.00005 0.00002 2.04224 R18 2.93689 0.00012 -0.00059 0.00058 -0.00001 2.93688 R19 2.06105 -0.00003 0.00023 -0.00017 0.00007 2.06112 R20 2.06207 -0.00004 0.00023 -0.00017 0.00005 2.06212 R21 2.95276 0.00018 -0.00066 0.00087 0.00021 2.95297 R22 2.87253 0.00008 -0.00018 0.00038 0.00020 2.87274 R23 2.89697 0.00001 0.00005 -0.00002 0.00004 2.89701 R24 2.83799 0.00008 -0.00050 0.00059 0.00010 2.83809 R25 2.06598 -0.00006 0.00013 -0.00018 -0.00004 2.06594 R26 2.06425 0.00000 -0.00001 -0.00000 -0.00001 2.06424 R27 2.06561 -0.00005 0.00014 -0.00018 -0.00004 2.06557 R28 2.06562 0.00003 -0.00008 0.00012 0.00005 2.06567 R29 2.59172 0.00000 0.00006 -0.00006 0.00000 2.59173 R30 2.04279 0.00002 -0.00006 0.00008 0.00002 2.04281 R31 2.77193 -0.00002 -0.00001 -0.00006 -0.00007 2.77185 R32 2.70092 -0.00008 0.00029 -0.00027 0.00002 2.70094 R33 2.65116 0.00010 -0.00029 0.00030 0.00001 2.65117 R34 2.65062 0.00014 -0.00041 0.00044 0.00003 2.65065 R35 2.61902 -0.00008 0.00011 -0.00022 -0.00011 2.61891 R36 2.05134 -0.00001 0.00006 -0.00003 0.00002 2.05136 R37 2.65081 0.00015 -0.00034 0.00045 0.00010 2.65091 R38 2.05056 0.00001 -0.00001 0.00005 0.00004 2.05061 R39 2.64925 0.00007 -0.00022 0.00023 0.00000 2.64925 R40 2.62052 -0.00008 0.00016 -0.00025 -0.00009 2.62043 R41 2.05072 0.00003 -0.00005 0.00010 0.00005 2.05077 R42 2.04979 0.00001 0.00002 0.00001 0.00003 2.04981 R43 2.63557 0.00003 -0.00018 0.00015 -0.00003 2.63554 R44 2.63928 0.00000 0.00009 -0.00006 0.00003 2.63930 R45 2.62200 0.00005 -0.00007 0.00017 0.00010 2.62210 R46 2.04650 0.00000 -0.00001 -0.00000 -0.00002 2.04649 R47 2.62254 0.00005 -0.00017 0.00017 -0.00000 2.62253 R48 2.63035 -0.00003 0.00012 -0.00010 0.00002 2.63037 R49 2.04966 0.00001 -0.00006 0.00005 -0.00001 2.04965 R50 2.62001 -0.00001 -0.00008 0.00001 -0.00007 2.61994 R51 2.05023 -0.00000 0.00003 -0.00001 0.00002 2.05025 A1 1.56403 0.00005 -0.00020 0.00038 0.00017 1.56420 A2 1.85179 -0.00002 0.00095 -0.00094 0.00002 1.85181 A3 1.91571 -0.00007 0.00047 -0.00075 -0.00028 1.91542 A4 2.11028 0.00005 0.00027 0.00046 0.00072 2.11101 A5 2.25277 0.00002 -0.00058 0.00032 -0.00027 2.25250 A6 1.78567 0.00012 -0.00091 0.00143 0.00052 1.78619 A7 1.78417 0.00007 -0.00060 0.00103 0.00043 1.78460 A8 1.96194 -0.00005 0.00007 -0.00010 -0.00003 1.96190 A9 2.01149 -0.00011 0.00097 -0.00155 -0.00058 2.01090 A10 2.12120 0.00005 -0.00051 0.00078 0.00026 2.12146 A11 2.15047 0.00006 -0.00045 0.00077 0.00032 2.15079 A12 1.92769 -0.00001 0.00008 -0.00016 -0.00007 1.92761 A13 2.14403 -0.00002 0.00034 -0.00034 -0.00000 2.14402 A14 2.21144 0.00003 -0.00041 0.00050 0.00008 2.21152 A15 1.94242 0.00002 0.00040 -0.00027 0.00013 1.94255 A16 1.90418 0.00002 -0.00062 0.00047 -0.00015 1.90403 A17 1.86446 0.00001 0.00006 0.00035 0.00041 1.86487 A18 1.93456 -0.00001 -0.00018 -0.00014 -0.00032 1.93423 A19 1.91786 -0.00002 -0.00019 0.00016 -0.00004 1.91783 A20 1.89855 -0.00002 0.00055 -0.00055 -0.00000 1.89855 A21 1.91703 0.00001 -0.00020 0.00049 0.00029 1.91732 A22 1.93034 -0.00000 -0.00016 0.00016 -0.00000 1.93034 A23 1.87282 -0.00000 0.00003 -0.00010 -0.00008 1.87274 A24 1.91067 0.00003 -0.00011 0.00025 0.00014 1.91080 A25 1.90225 -0.00002 0.00029 -0.00047 -0.00019 1.90206 A26 1.93027 -0.00001 0.00017 -0.00033 -0.00016 1.93011 A27 1.93972 -0.00007 0.00028 -0.00050 -0.00022 1.93949 A28 1.91486 -0.00000 -0.00069 0.00081 0.00011 1.91497 A29 1.88945 0.00005 0.00001 0.00006 0.00006 1.88951 A30 1.91347 0.00008 -0.00069 0.00074 0.00004 1.91351 A31 1.91000 -0.00002 0.00054 -0.00062 -0.00008 1.90991 A32 1.89568 -0.00004 0.00059 -0.00049 0.00009 1.89577 A33 1.92051 0.00000 -0.00022 -0.00001 -0.00023 1.92028 A34 1.92976 -0.00003 0.00030 -0.00024 0.00006 1.92982 A35 1.92816 0.00001 0.00005 0.00009 0.00014 1.92830 A36 1.89791 0.00001 -0.00009 0.00012 0.00003 1.89794 A37 1.89405 -0.00000 -0.00017 0.00008 -0.00009 1.89395 A38 1.89266 0.00000 0.00013 -0.00002 0.00010 1.89276 A39 1.98178 -0.00002 0.00024 -0.00030 -0.00007 1.98171 A40 2.15397 0.00006 0.00078 -0.00008 0.00070 2.15467 A41 2.14743 -0.00004 -0.00101 0.00039 -0.00063 2.14680 A42 1.92677 -0.00006 0.00021 -0.00044 -0.00024 1.92653 A43 2.10868 0.00002 -0.00017 0.00025 0.00007 2.10875 A44 2.24740 0.00004 -0.00003 0.00023 0.00020 2.24761 A45 1.99016 0.00008 -0.00030 0.00045 0.00015 1.99031 A46 2.08390 -0.00007 0.00013 -0.00030 -0.00017 2.08373 A47 2.20906 -0.00001 0.00017 -0.00016 0.00001 2.20907 A48 2.11573 0.00000 0.00011 -0.00007 0.00005 2.11578 A49 2.08962 -0.00006 0.00011 -0.00024 -0.00013 2.08949 A50 2.07783 0.00005 -0.00023 0.00031 0.00008 2.07791 A51 2.10715 -0.00004 0.00016 -0.00022 -0.00006 2.10709 A52 2.09741 0.00004 -0.00026 0.00029 0.00003 2.09744 A53 2.07844 0.00000 0.00010 -0.00007 0.00003 2.07848 A54 2.08898 -0.00003 0.00021 -0.00017 0.00003 2.08901 A55 2.10216 -0.00002 0.00021 -0.00023 -0.00001 2.10215 A56 2.09200 0.00005 -0.00042 0.00040 -0.00002 2.09198 A57 2.09253 0.00002 0.00019 -0.00005 0.00015 2.09268 A58 2.09423 -0.00009 0.00028 -0.00039 -0.00011 2.09412 A59 2.09641 0.00007 -0.00048 0.00044 -0.00003 2.09638 A60 2.08889 -0.00005 0.00035 -0.00031 0.00004 2.08893 A61 2.09215 0.00005 -0.00043 0.00039 -0.00004 2.09211 A62 2.10214 0.00000 0.00008 -0.00007 0.00001 2.10214 A63 2.10705 -0.00001 -0.00001 -0.00005 -0.00006 2.10700 A64 2.08217 0.00002 -0.00020 0.00024 0.00003 2.08220 A65 2.09393 -0.00002 0.00022 -0.00019 0.00003 2.09395 A66 2.09964 0.00003 -0.00037 0.00039 0.00002 2.09966 A67 2.13685 0.00000 0.00020 -0.00020 -0.00000 2.13685 A68 2.04602 -0.00003 0.00015 -0.00016 -0.00002 2.04600 A69 2.09382 0.00001 -0.00010 0.00011 0.00001 2.09383 A70 2.08727 -0.00001 -0.00004 -0.00011 -0.00015 2.08712 A71 2.10208 0.00000 0.00014 0.00000 0.00014 2.10221 A72 2.07096 0.00001 -0.00001 0.00008 0.00007 2.07103 A73 2.07679 0.00002 -0.00013 0.00010 -0.00002 2.07676 A74 2.13543 -0.00003 0.00013 -0.00018 -0.00004 2.13539 A75 2.06354 0.00002 -0.00009 0.00012 0.00003 2.06357 A76 2.09979 -0.00001 0.00001 -0.00010 -0.00009 2.09969 A77 2.11986 -0.00000 0.00009 -0.00002 0.00007 2.11992 A78 2.08226 -0.00001 0.00007 -0.00008 -0.00001 2.08225 A79 2.11959 0.00000 0.00006 0.00002 0.00008 2.11967 A80 2.08133 0.00001 -0.00013 0.00006 -0.00007 2.08126 A81 2.08357 -0.00001 0.00021 -0.00021 -0.00000 2.08357 A82 2.05427 -0.00002 -0.00005 0.00001 -0.00004 2.05423 A83 2.14529 0.00004 -0.00016 0.00019 0.00004 2.14533 A84 3.14370 -0.00023 0.00139 -0.00988 -0.00849 3.13521 A85 3.14313 -0.00004 -0.00043 -0.00116 -0.00159 3.14154 D1 0.00232 -0.00008 -0.00078 -0.00198 -0.00276 -0.00044 D2 3.13974 -0.00003 -0.00021 0.00019 -0.00003 3.13971 D3 0.00584 0.00009 0.00053 0.00227 0.00280 0.00864 D4 -3.11021 0.00003 0.00034 0.00089 0.00123 -3.10897 D5 1.26870 0.00004 0.00227 -0.00034 0.00193 1.27063 D6 -0.84218 0.00000 0.00264 -0.00107 0.00157 -0.84061 D7 -2.94902 0.00002 0.00251 -0.00070 0.00182 -2.94720 D8 0.00915 0.00000 0.00000 -0.00026 -0.00026 0.00889 D9 3.05853 0.00002 0.00150 -0.00002 0.00150 3.06003 D10 -0.01091 -0.00001 0.00006 0.00010 0.00017 -0.01074 D11 3.13850 0.00000 -0.00072 0.00021 -0.00051 3.13799 D12 -3.05056 -0.00003 -0.00167 -0.00017 -0.00183 -3.05240 D13 0.09884 -0.00002 -0.00246 -0.00006 -0.00251 0.09633 D14 -1.56589 0.00002 0.00175 0.00026 0.00201 -1.56388 D15 2.57716 0.00001 0.00214 0.00030 0.00243 2.57959 D16 0.52764 0.00002 0.00178 0.00051 0.00229 0.52993 D17 1.46385 0.00004 0.00365 0.00050 0.00415 1.46800 D18 -0.67629 0.00003 0.00404 0.00053 0.00457 -0.67171 D19 -2.72580 0.00003 0.00368 0.00075 0.00443 -2.72137 D20 -0.00479 0.00000 -0.00008 0.00035 0.00027 -0.00452 D21 3.12913 -0.00000 0.00019 -0.00021 -0.00002 3.12911 D22 -0.00143 -0.00001 0.00012 -0.00030 -0.00018 -0.00161 D23 -3.13520 0.00000 -0.00016 0.00027 0.00012 -3.13508 D24 0.00730 0.00001 -0.00011 0.00011 0.00000 0.00730 D25 3.14070 0.00000 0.00072 -0.00001 0.00071 3.14142 D26 -0.00989 0.00005 0.00080 0.00111 0.00191 -0.00797 D27 3.13586 0.00000 0.00024 -0.00105 -0.00081 3.13505 D28 0.01471 0.00002 -0.00039 0.00071 0.00032 0.01503 D29 -3.13775 -0.00001 -0.00056 -0.00016 -0.00072 -3.13847 D30 0.93432 -0.00002 0.00006 0.00077 0.00083 0.93515 D31 3.05701 -0.00000 -0.00034 0.00144 0.00110 3.05811 D32 -1.11287 -0.00001 -0.00003 0.00089 0.00087 -1.11200 D33 3.05688 0.00001 -0.00059 0.00108 0.00050 3.05738 D34 -1.10362 0.00003 -0.00098 0.00175 0.00077 -1.10285 D35 1.00969 0.00002 -0.00067 0.00121 0.00054 1.01022 D36 -1.12729 -0.00003 -0.00014 0.00040 0.00027 -1.12702 D37 0.99540 -0.00001 -0.00054 0.00107 0.00054 0.99594 D38 3.10871 -0.00002 -0.00022 0.00053 0.00030 3.10901 D39 -1.03825 -0.00001 0.00144 -0.00044 0.00100 -1.03724 D40 1.08081 0.00004 0.00028 0.00070 0.00099 1.08180 D41 -3.13633 0.00002 0.00060 0.00060 0.00120 -3.13513 D42 3.13028 -0.00004 0.00187 -0.00131 0.00056 3.13084 D43 -1.03385 0.00001 0.00071 -0.00017 0.00054 -1.03330 D44 1.03220 -0.00001 0.00103 -0.00027 0.00075 1.03295 D45 1.03403 -0.00003 0.00148 -0.00068 0.00080 1.03484 D46 -3.13010 0.00003 0.00032 0.00047 0.00079 -3.12931 D47 -1.06405 0.00001 0.00064 0.00036 0.00100 -1.06305 D48 -0.03616 0.00000 0.00239 -0.00036 0.00203 -0.03413 D49 -3.13739 -0.00000 0.00342 -0.00141 0.00201 -3.13538 D50 2.03886 0.00000 0.00232 -0.00010 0.00222 2.04108 D51 -1.06237 -0.00000 0.00335 -0.00115 0.00220 -1.06017 D52 -2.14304 0.00002 0.00247 -0.00030 0.00217 -2.14086 D53 1.03892 0.00001 0.00350 -0.00135 0.00215 1.04107 D54 1.00413 0.00000 -0.00181 0.00138 -0.00043 1.00371 D55 3.10100 0.00000 -0.00187 0.00136 -0.00051 3.10050 D56 -1.08691 -0.00000 -0.00149 0.00124 -0.00025 -1.08717 D57 -1.11574 0.00000 -0.00065 0.00020 -0.00045 -1.11619 D58 0.98113 -0.00000 -0.00072 0.00018 -0.00053 0.98060 D59 3.07640 -0.00001 -0.00033 0.00006 -0.00028 3.07612 D60 3.09000 0.00001 -0.00128 0.00073 -0.00054 3.08946 D61 -1.09631 0.00001 -0.00134 0.00072 -0.00062 -1.09694 D62 0.99896 0.00000 -0.00096 0.00059 -0.00037 0.99859 D63 2.34762 -0.00002 -0.00251 -0.00339 -0.00590 2.34172 D64 -0.79853 0.00004 -0.00189 -0.00102 -0.00291 -0.80144 D65 -1.80081 -0.00005 -0.00307 -0.00301 -0.00608 -1.80689 D66 1.33622 -0.00000 -0.00244 -0.00064 -0.00308 1.33314 D67 0.28544 -0.00005 -0.00247 -0.00363 -0.00609 0.27935 D68 -2.86071 0.00000 -0.00184 -0.00126 -0.00310 -2.86382 D69 -0.01266 -0.00008 -0.00020 -0.00218 -0.00238 -0.01505 D70 3.14072 -0.00005 -0.00001 -0.00124 -0.00125 3.13947 D71 3.10080 -0.00002 0.00000 -0.00066 -0.00066 3.10014 D72 -0.02901 0.00001 0.00019 0.00029 0.00048 -0.02853 D73 2.85140 0.00002 0.00055 0.00076 0.00131 2.85271 D74 -0.28824 0.00002 0.00044 0.00076 0.00120 -0.28704 D75 -0.30255 -0.00001 0.00035 -0.00023 0.00012 -0.30243 D76 2.84100 -0.00001 0.00024 -0.00023 0.00001 2.84101 D77 3.13243 -0.00000 -0.00009 -0.00015 -0.00023 3.13220 D78 -0.02961 0.00000 -0.00033 0.00009 -0.00024 -0.02985 D79 -0.01110 -0.00000 0.00002 -0.00015 -0.00013 -0.01123 D80 3.11004 0.00000 -0.00022 0.00009 -0.00013 3.10991 D81 -3.13579 0.00000 0.00013 0.00009 0.00022 -3.13558 D82 -0.00268 0.00000 0.00028 0.00003 0.00031 -0.00237 D83 0.00771 0.00000 0.00002 0.00009 0.00011 0.00782 D84 3.14083 0.00000 0.00017 0.00003 0.00020 3.14103 D85 0.00684 0.00000 -0.00008 0.00009 0.00001 0.00685 D86 3.13812 0.00000 -0.00015 0.00024 0.00009 3.13822 D87 -3.11452 -0.00000 0.00017 -0.00015 0.00001 -3.11451 D88 0.01676 -0.00000 0.00010 0.00000 0.00010 0.01685 D89 3.13870 0.00000 0.00000 0.00024 0.00024 3.13894 D90 0.00091 0.00000 0.00009 0.00003 0.00012 0.00103 D91 0.00736 0.00000 0.00007 0.00009 0.00016 0.00752 D92 -3.13044 -0.00000 0.00016 -0.00012 0.00004 -3.13040 D93 3.14115 -0.00001 0.00004 -0.00030 -0.00026 3.14089 D94 0.00307 -0.00000 -0.00011 -0.00012 -0.00023 0.00284 D95 -0.00424 -0.00000 -0.00005 -0.00009 -0.00014 -0.00438 D96 3.14087 0.00000 -0.00020 0.00008 -0.00012 3.14075 D97 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00011 D98 -3.13319 -0.00000 -0.00016 0.00009 -0.00007 -3.13326 D99 3.13793 -0.00000 0.00014 -0.00015 -0.00000 3.13792 D100 0.00487 -0.00000 -0.00001 -0.00009 -0.00009 0.00477 D101 -3.10264 -0.00000 0.00010 -0.00045 -0.00035 -3.10299 D102 0.03182 -0.00000 0.00009 -0.00043 -0.00034 0.03148 D103 0.00064 0.00000 -0.00087 0.00055 -0.00033 0.00031 D104 3.13510 0.00000 -0.00088 0.00057 -0.00031 3.13478 D105 -0.02953 0.00002 0.00021 0.00076 0.00097 -0.02856 D106 3.10134 -0.00000 0.00004 0.00020 0.00024 3.10158 D107 -3.13193 0.00002 0.00122 -0.00027 0.00095 -3.13098 D108 -0.00106 -0.00001 0.00105 -0.00083 0.00022 -0.00084 D109 3.13969 -0.00000 0.00037 -0.00029 0.00008 3.13977 D110 0.00032 0.00000 0.00016 0.00010 0.00026 0.00058 D111 0.00530 -0.00000 0.00037 -0.00031 0.00007 0.00536 D112 -3.13408 0.00000 0.00017 0.00008 0.00025 -3.13383 D113 -3.14026 0.00000 0.00023 -0.00011 0.00012 -3.14014 D114 0.00044 0.00000 -0.00016 0.00023 0.00007 0.00050 D115 -0.00089 -0.00001 0.00044 -0.00050 -0.00006 -0.00095 D116 3.13980 -0.00000 0.00004 -0.00016 -0.00012 3.13969 D117 0.00048 0.00000 -0.00028 0.00023 -0.00006 0.00042 D118 3.14126 -0.00000 -0.00044 0.00027 -0.00017 3.14109 D119 -3.14020 -0.00000 0.00011 -0.00012 -0.00000 -3.14021 D120 0.00058 -0.00000 -0.00004 -0.00007 -0.00011 0.00046 D121 3.13154 -0.00002 -0.00064 -0.00011 -0.00075 3.13080 D122 0.00050 0.00001 -0.00047 0.00045 -0.00002 0.00048 D123 -0.00925 -0.00002 -0.00049 -0.00015 -0.00064 -0.00989 D124 -3.14030 0.00001 -0.00032 0.00041 0.00008 -3.14021 Item Value Threshold Converged? Maximum Force 0.000229 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.016549 0.000006 NO RMS Displacement 0.003913 0.000004 NO Predicted change in Energy=-2.778459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997168 7.976070 6.700598 2 9 0 -2.018874 10.800351 2.827471 3 9 0 2.452418 9.482972 0.045174 4 8 0 1.048638 8.394330 4.498019 5 7 0 1.085770 11.152079 5.100242 6 7 0 2.101181 10.866994 5.941586 7 7 0 2.717897 12.468033 4.466315 8 7 0 -0.528383 7.362930 6.475181 9 7 0 3.813436 4.278183 11.923116 10 6 0 3.052608 11.682959 5.522725 11 6 0 1.471938 12.098859 4.226272 12 6 0 -0.144770 10.402028 5.142176 13 6 0 -0.085571 9.167122 4.200462 14 6 0 -1.387792 8.320043 4.369375 15 6 0 -1.375674 7.097704 3.444216 16 6 0 -1.518950 7.871446 5.796651 17 6 0 -2.202793 7.290054 8.057309 18 6 0 -0.887882 7.035091 7.762405 19 6 0 3.018696 4.746624 11.214693 20 6 0 0.112986 6.453679 8.663366 21 6 0 -0.089462 6.421005 10.051237 22 6 0 0.858170 5.859155 10.892040 23 6 0 2.036903 5.324235 10.351394 24 6 0 2.254959 5.359412 8.966979 25 6 0 1.297923 5.920514 8.135049 26 6 0 0.057875 9.646449 2.764970 27 6 0 1.197128 9.326588 2.026804 28 6 0 1.341776 9.806043 0.732776 29 6 0 0.384476 10.607155 0.126357 30 6 0 -0.757386 10.933096 0.852569 31 6 0 -0.899773 10.452269 2.145113 32 1 0 4.021203 11.716641 6.002862 33 1 0 0.821642 12.483533 3.453571 34 1 0 0.858511 7.949708 5.348438 35 1 0 -2.243426 8.954298 4.122799 36 1 0 -2.741339 7.094317 8.973954 37 1 0 -0.986368 6.854864 10.482175 38 1 0 0.698289 5.839141 11.965144 39 1 0 3.168613 4.945140 8.553064 40 1 0 1.458337 5.943213 7.062503 41 1 0 1.967169 8.709271 2.472613 42 1 0 0.532452 10.965177 -0.886729 43 1 0 -1.538509 11.556096 0.429694 44 1 0 -0.972101 11.058333 4.869409 45 1 0 -0.281089 10.075406 6.174415 46 1 0 -0.494920 6.484103 3.646668 47 1 0 -2.270612 6.489638 3.599487 48 1 0 -1.347506 7.410665 2.397251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892313 0.000000 3 F 8.732892 5.428546 0.000000 4 O 4.625455 4.241378 4.794118 0.000000 5 N 5.414661 3.863679 5.496122 2.822982 0.000000 6 N 5.909882 5.164978 6.066841 3.050541 1.349145 7 N 7.604716 5.282420 5.341119 4.402554 2.190305 8 N 2.553752 5.229073 7.397618 2.731291 4.342073 9 N 9.345233 12.620826 13.039467 8.928541 10.061919 10 C 7.192231 5.810621 5.933274 3.985097 2.080571 11 C 6.564493 3.978509 5.028498 3.738523 1.345117 12 C 4.055875 3.004794 5.793918 2.422811 1.441722 13 C 4.018292 2.879270 4.879301 1.404342 2.474207 14 C 2.853595 2.987919 5.899012 2.440955 3.830549 15 C 3.742297 3.808368 5.647768 2.944322 5.023852 16 C 1.735855 4.200527 7.172745 2.924442 4.246422 17 C 1.715318 6.301366 9.522299 4.945682 5.871467 18 C 2.542039 6.309508 8.758161 4.031608 5.285074 19 C 8.185169 11.505225 12.145445 7.893073 9.063805 20 C 3.980350 7.582615 9.429889 4.689530 5.976381 21 C 4.701038 8.665107 10.768384 6.002293 6.948135 22 C 6.075619 9.885852 11.546782 6.880908 7.849316 23 C 6.760356 10.151187 11.121418 6.683125 7.902090 24 C 6.290327 9.250028 9.830633 5.535119 7.062127 25 C 4.973004 7.936267 8.914597 4.405667 6.051804 26 C 5.254770 2.376611 3.627376 2.356453 2.962598 27 C 6.423422 3.627080 2.350972 2.645383 3.576428 28 C 7.601982 4.082935 1.345622 4.031863 4.577348 29 C 7.847214 3.620695 2.355156 4.944606 5.052552 30 C 6.925320 2.347170 3.613528 4.795451 4.635504 31 C 5.593126 1.356156 4.072649 3.683420 3.628347 32 H 7.983497 6.885145 6.553199 4.705150 3.122534 33 H 6.741195 3.360600 4.824931 4.226579 2.134024 34 H 4.085987 4.770825 5.745959 0.978289 3.220004 35 H 2.858339 2.266320 6.241593 3.360363 4.107211 36 H 2.451752 7.213591 10.602071 6.007325 6.791011 37 H 4.427273 8.673374 11.298814 6.505485 7.192010 38 H 6.777781 10.746797 12.587302 7.899981 8.689323 39 H 7.115829 9.694118 9.668974 5.730148 7.401777 40 H 4.910704 7.322450 7.922184 3.571052 5.578670 41 H 6.561865 4.515204 2.593558 2.246142 3.694402 42 H 8.885972 4.509070 2.598392 5.989257 6.015390 43 H 7.366715 2.559538 4.513667 5.765531 5.372531 44 H 4.117583 2.309069 6.122282 3.364258 2.072898 45 H 3.472918 3.840244 6.737258 2.721120 2.044841 46 H 4.220627 4.650109 5.536315 2.599296 5.138235 47 H 3.514861 4.386527 6.625723 3.930984 5.937670 48 H 4.643260 3.482210 4.926067 3.335015 5.217774 6 7 8 9 10 6 N 0.000000 7 N 2.262761 0.000000 8 N 4.413366 6.374633 0.000000 9 N 9.062171 11.130037 7.618862 0.000000 10 C 1.321535 1.358078 5.691513 9.817054 0.000000 11 C 2.203574 1.321486 5.611407 11.219937 2.086212 12 C 2.428897 3.594443 3.340685 9.957410 3.465375 13 C 3.271538 4.338908 2.936926 9.936969 4.233909 14 C 4.596927 5.837114 2.467603 10.022395 5.688284 15 C 5.703764 6.829527 3.158321 10.332875 6.704808 16 C 4.701028 6.391344 1.303923 8.881411 5.958339 17 C 5.982890 7.994992 2.304796 7.759564 7.303490 18 C 5.189737 7.306347 1.376105 6.856708 6.492018 19 C 8.130586 10.259203 6.472234 1.163147 8.972870 20 C 5.553230 7.782882 2.454842 5.389998 6.771290 21 C 6.438553 8.697078 3.723983 4.829930 7.620248 22 C 7.150561 9.403499 4.867496 3.506591 8.219597 23 C 7.083271 9.280720 5.075629 2.592412 8.048669 24 C 6.285707 8.426315 4.239120 3.512357 7.244748 25 C 5.470299 7.638452 2.858517 4.834719 6.565739 26 C 3.969347 4.234575 4.395886 11.260290 4.552034 27 C 4.302984 4.258242 5.159592 11.413520 4.606165 28 C 5.369731 4.787401 6.514715 12.723602 5.421566 29 C 6.068894 5.267157 7.187898 13.819449 6.115314 30 C 5.837282 5.243356 6.664254 13.701725 6.073607 31 C 4.857049 4.747506 5.332113 12.487714 5.342675 32 H 2.100509 2.150389 6.314794 9.509113 1.081592 33 H 3.231197 2.149807 6.096988 12.166009 3.146351 34 H 3.225928 4.964949 1.880780 8.089380 4.333774 35 H 5.083503 6.089258 3.317759 10.926874 6.119915 36 H 6.846776 8.888132 3.348611 7.719665 8.156986 37 H 6.800522 9.023293 4.064958 5.635043 8.013736 38 H 7.970613 10.210459 5.828066 3.484609 9.010981 39 H 6.559541 8.573131 4.881710 3.495408 7.388816 40 H 5.090514 7.134421 2.511494 5.651935 6.152829 41 H 4.087480 4.320500 4.905197 10.599775 4.395928 42 H 7.006884 5.974096 8.264337 14.817991 6.924413 43 H 6.641020 5.936575 7.426365 14.618825 6.858091 44 H 3.260558 3.970620 4.053566 10.891583 4.124956 45 H 2.521117 4.199546 2.740281 9.133482 3.757986 46 H 5.587139 6.841157 2.962084 9.587888 6.567545 47 H 6.615077 7.834399 3.473847 10.544618 7.681543 48 H 6.033404 6.810689 4.159658 11.277848 6.883464 11 12 13 14 15 11 C 0.000000 12 C 2.516318 0.000000 13 C 3.319877 1.554131 0.000000 14 C 4.741095 2.544993 1.562643 0.000000 15 C 5.807930 3.913662 2.553187 1.533029 0.000000 16 C 5.411332 2.953058 2.506226 1.501851 2.480555 17 C 7.162757 4.734748 4.783438 3.914838 4.690602 18 C 6.611711 4.330598 4.228084 3.662466 4.346104 19 C 10.260889 8.880685 8.853063 8.890716 9.231381 20 C 7.307709 5.296666 5.226826 4.916707 5.465382 21 C 8.282886 6.320639 6.463183 6.129890 6.764983 22 C 9.151124 7.396250 7.523995 7.324306 7.873636 23 C 9.150510 7.594711 7.556894 7.515847 7.905694 24 C 8.276929 6.768736 6.534250 6.570611 6.834037 25 C 7.313054 5.578765 5.285404 5.210672 5.526103 26 C 3.185795 2.502613 1.520187 2.534447 3.002089 27 C 3.549460 3.558483 2.528940 3.630783 3.687315 28 C 4.180725 4.691250 3.803996 4.783680 4.698036 29 C 4.496338 5.047833 4.346605 5.135662 5.140289 30 C 4.208415 4.365554 3.844266 4.426441 4.670026 31 C 3.559142 3.091107 2.557144 3.119598 3.628672 32 H 3.130673 4.452450 5.158904 6.592601 7.550333 33 H 1.080706 2.849211 3.518446 4.801557 5.816823 34 H 4.341773 2.657628 1.921259 2.478222 3.056723 35 H 4.868562 2.745799 2.169715 1.093247 2.158798 36 H 8.083169 5.689081 5.842589 4.953447 5.695881 37 H 8.525202 6.465775 6.754101 6.298746 7.052900 38 H 9.983623 8.251277 8.484113 8.258469 8.859544 39 H 8.530857 7.238113 6.881859 7.046563 7.168292 40 H 6.777637 5.112596 4.579140 4.582871 4.738826 41 H 3.848360 3.801615 2.721917 3.873625 3.836113 42 H 5.320775 6.092903 5.430881 6.189564 6.111904 43 H 4.875591 5.047957 4.694349 5.100573 5.384339 44 H 2.733065 1.090695 2.193195 2.814439 4.228550 45 H 3.311000 1.091229 2.181673 2.750320 4.185548 46 H 5.977454 4.208241 2.769990 2.165687 1.092347 47 H 6.772215 4.712313 3.507776 2.173127 1.093054 48 H 5.768339 4.234317 2.815882 2.172065 1.093103 16 17 18 19 20 16 C 0.000000 17 C 2.432331 0.000000 18 C 2.227538 1.371482 0.000000 19 C 7.727220 6.610753 5.693569 0.000000 20 C 3.590451 2.535677 1.466802 4.226874 0.000000 21 C 4.716855 3.032682 2.500666 3.717234 1.402939 22 C 5.971851 4.410517 3.771755 2.451469 2.423994 23 C 6.314909 5.205986 4.264302 1.429278 2.797596 24 C 5.532060 4.942310 3.759834 2.451739 2.424387 25 C 4.148375 3.759879 2.481711 3.717968 1.402662 26 C 3.850727 6.218686 5.717342 10.206496 6.707301 27 C 4.868907 7.216226 6.518845 10.426480 7.312518 28 C 6.129376 8.517215 7.878149 11.759268 8.697271 29 C 6.577185 8.977590 8.525712 12.815465 9.497663 30 C 5.864948 8.201782 7.934563 12.645348 9.046064 31 C 4.514172 6.830192 6.575045 11.409035 7.713755 32 H 6.746950 7.909080 7.007997 8.760670 7.074688 33 H 5.678005 7.570590 7.153603 11.176843 8.000206 34 H 2.420608 4.140617 3.116673 7.024180 3.712501 35 H 2.121135 4.272204 4.332157 9.782097 5.694078 36 H 3.491908 1.081010 2.215098 6.611397 2.941777 37 H 4.824025 2.747554 2.727513 4.584953 2.162774 38 H 6.862705 5.078641 4.648575 2.672276 3.409102 39 H 6.175300 5.881869 4.631219 2.673229 3.409503 40 H 3.766259 4.025853 2.680823 4.594261 2.152513 41 H 4.889193 7.112776 6.239879 9.655685 6.844787 42 H 7.645062 10.049075 9.605750 13.830988 10.570425 43 H 6.510088 8.764753 8.638949 13.544490 9.826263 44 H 3.363788 5.086968 4.956107 9.799325 6.064187 45 H 2.555865 3.872521 3.483307 8.042941 4.412151 46 H 2.756045 4.797930 4.171007 8.522871 5.053487 47 H 2.702206 4.529618 4.420333 9.434312 5.596937 48 H 3.434768 5.725585 5.397887 10.193533 6.504849 21 22 23 24 25 21 C 0.000000 22 C 1.385869 0.000000 23 C 2.411313 1.402800 0.000000 24 C 2.792652 2.430354 1.401924 0.000000 25 C 2.418079 2.792516 2.411188 1.386672 0.000000 26 C 7.969622 9.001851 8.952760 7.853074 6.652673 27 C 8.630715 9.525249 9.274850 8.063716 6.994437 28 C 10.017017 10.909740 10.634267 9.402581 8.360198 29 C 10.782009 11.775730 11.627173 10.449598 9.324062 30 C 10.267452 11.364236 11.379589 10.294844 9.076606 31 C 8.911480 10.034729 10.112559 9.078952 7.825983 32 H 7.831390 8.259478 7.981857 7.233254 6.749635 33 H 9.006306 9.960649 10.015607 9.121686 8.075661 34 H 5.035068 5.924689 5.771594 4.664069 3.475042 35 H 6.797316 8.063649 8.384151 7.524942 6.151679 36 H 2.940465 4.261589 5.278459 5.288945 4.289197 37 H 1.085533 2.135825 3.391180 3.877937 3.405877 38 H 2.149920 1.085134 2.158982 3.412090 3.877604 39 H 3.877854 3.412385 2.158349 1.085223 2.150714 40 H 3.399485 3.877192 3.396275 2.145334 1.084713 41 H 8.179329 8.957666 8.575461 7.313082 6.347301 42 H 11.860665 12.841999 12.664083 11.466786 10.364702 43 H 11.001953 12.151538 12.249890 11.210464 9.958796 44 H 7.009651 8.164155 8.484466 7.725393 6.497277 45 H 5.331146 6.428893 6.737498 6.039085 4.858034 46 H 6.417700 7.397082 7.260081 6.093642 4.865951 47 H 6.810815 7.960409 8.093275 7.111130 5.799109 48 H 7.819565 8.912554 8.892458 7.768315 6.491623 26 27 28 29 30 26 C 0.000000 27 C 1.394668 0.000000 28 C 2.409084 1.387555 0.000000 29 C 2.826996 2.431451 1.387785 0.000000 30 C 2.444870 2.789233 2.385598 1.391931 0.000000 31 C 1.396660 2.382887 2.727058 2.397637 1.386412 32 H 5.520653 5.431094 6.213173 6.999289 7.069255 33 H 3.017707 3.484674 3.852559 3.844770 3.415024 34 H 3.192843 3.611607 4.998385 5.878508 5.632455 35 H 2.760210 4.045888 5.007135 5.060569 4.101019 36 H 7.273270 8.292011 9.588655 10.019517 9.199412 37 H 8.272764 9.075812 10.448947 11.099633 10.460101 38 H 9.977420 10.544274 11.929647 12.766727 12.310836 39 H 8.079667 8.104067 9.387365 10.527071 10.515070 40 H 5.843290 6.072373 7.416231 8.427079 8.268714 41 H 2.146900 1.082953 2.149665 3.407609 3.872097 42 H 3.911416 3.408144 2.149742 1.084629 2.165611 43 H 3.413020 3.873651 3.383870 2.165727 1.084945 44 H 2.735495 3.973021 4.902447 4.953827 4.024523 45 H 3.453001 4.466377 5.684864 6.107761 5.411518 46 H 3.329175 3.683301 4.785343 5.492312 5.260173 47 H 4.010452 4.748351 5.680310 6.005504 5.438725 48 H 2.666278 3.206735 3.967435 4.286522 3.891246 31 32 33 34 35 31 C 0.000000 32 H 6.379409 0.000000 33 H 2.966709 4.162234 0.000000 34 H 4.428957 4.961922 4.914005 0.000000 35 H 2.821447 7.100053 4.722077 3.483304 0.000000 36 H 7.829449 8.713509 8.497830 5.180249 5.219306 37 H 9.080496 8.293183 9.184339 5.563948 6.813918 38 H 10.966666 9.007529 10.798613 6.947011 8.936457 39 H 9.377743 7.285854 9.398961 4.963228 8.061685 40 H 7.076227 6.404966 7.497036 2.706259 5.604601 41 H 3.371150 5.072079 4.064426 3.174338 4.529047 42 H 3.392110 7.759030 4.607302 6.933734 6.069967 43 H 2.137540 7.873777 3.946426 6.553302 4.572229 44 H 2.791833 5.162477 2.693196 3.639252 2.569175 45 H 4.093906 4.607906 3.797115 2.549415 3.052340 46 H 4.262032 7.302498 6.145224 2.622173 3.063632 47 H 4.438113 8.525532 6.746117 3.870664 2.519750 48 H 3.084703 7.769484 5.617383 3.723785 2.482537 36 37 38 39 40 36 H 0.000000 37 H 2.326368 0.000000 38 H 4.727972 2.463526 0.000000 39 H 6.302669 4.963102 4.306278 0.000000 40 H 4.755625 4.301378 4.962297 2.478500 0.000000 41 H 8.188135 8.735862 9.997792 7.251485 5.383036 42 H 11.087575 12.184148 13.837427 11.502168 9.448157 43 H 9.713838 11.111202 13.067266 11.482633 9.191283 44 H 5.974187 7.012310 8.965468 8.251421 6.072985 45 H 4.772540 5.424583 7.241386 6.624050 4.570484 46 H 5.813668 6.863172 8.428331 6.313683 3.971864 47 H 5.428823 7.010995 8.900659 7.517218 5.118215 48 H 6.730221 8.112048 9.909568 8.022978 5.638328 41 42 43 44 45 41 H 0.000000 42 H 4.293332 0.000000 43 H 4.956582 2.524091 0.000000 44 H 4.461169 5.950251 4.503294 0.000000 45 H 4.541401 7.163330 6.064269 1.773889 0.000000 46 H 3.520180 6.456563 6.096155 4.758822 4.396895 47 H 4.914815 6.929195 6.021009 4.916483 4.842126 48 H 3.560776 5.191658 4.592641 4.422440 4.743949 46 47 48 46 H 0.000000 47 H 1.776327 0.000000 48 H 1.773828 1.773637 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329140 0.0737942 0.0661571 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9972072146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9428120203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.007459 0.001001 0.000316 Rot= 1.000000 -0.000000 -0.000065 0.000185 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2027 87. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2408 561. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090259 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000045206 -0.000082256 0.000000549 2 9 -0.000007028 -0.000052495 -0.000030805 3 9 0.000023825 -0.000004797 0.000002055 4 8 0.000036471 -0.000038581 0.000100053 5 7 0.000200594 0.000058508 0.000019371 6 7 -0.000030950 -0.000100107 0.000054575 7 7 0.000025333 0.000079462 -0.000090980 8 7 0.000100634 -0.000070372 -0.000031480 9 7 0.000199160 -0.000129569 -0.000117521 10 6 -0.000152772 -0.000017984 -0.000008912 11 6 0.000048062 0.000057108 -0.000024027 12 6 -0.000065280 0.000052332 0.000093496 13 6 0.000066231 -0.000003457 -0.000001723 14 6 -0.000180215 -0.000044421 -0.000045435 15 6 0.000033650 0.000001948 -0.000030927 16 6 0.000022776 0.000126857 0.000056508 17 6 0.000003144 0.000089531 0.000024071 18 6 -0.000055745 -0.000010241 -0.000073132 19 6 -0.000396073 0.000256294 0.000283070 20 6 -0.000039251 0.000002275 -0.000014860 21 6 -0.000023317 0.000018544 0.000088089 22 6 -0.000044605 0.000001755 0.000145718 23 6 0.000188790 -0.000107676 -0.000229352 24 6 0.000031501 -0.000006503 -0.000067575 25 6 0.000104791 -0.000035327 -0.000055537 26 6 -0.000016846 0.000051337 0.000025601 27 6 -0.000020561 0.000004295 -0.000026837 28 6 0.000052979 -0.000021361 -0.000011792 29 6 -0.000078723 0.000030864 0.000046446 30 6 -0.000005917 0.000021438 -0.000038843 31 6 0.000008681 -0.000050884 -0.000006426 32 1 -0.000019165 -0.000007383 0.000000959 33 1 0.000000347 -0.000002665 0.000032984 34 1 0.000007766 0.000005253 -0.000041409 35 1 -0.000008447 -0.000051025 0.000008071 36 1 -0.000008326 0.000002533 0.000003434 37 1 0.000018515 -0.000022195 0.000010348 38 1 -0.000028774 0.000009050 -0.000003349 39 1 -0.000001249 0.000001355 -0.000028879 40 1 0.000006857 -0.000003407 0.000008274 41 1 0.000008197 -0.000013606 -0.000007711 42 1 -0.000001209 0.000005634 -0.000013411 43 1 0.000013340 -0.000001140 -0.000004718 44 1 0.000044206 -0.000054368 0.000059498 45 1 -0.000028040 0.000031727 -0.000042496 46 1 -0.000007159 -0.000022633 -0.000007557 47 1 0.000021418 0.000036187 -0.000001719 48 1 -0.000002411 0.000010167 -0.000005758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396073 RMS 0.000075217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519532 RMS 0.000049228 Search for a local minimum. Step number 8 out of a maximum of 270 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= 3.31D-07 DEPred=-2.78D-06 R=-1.19D-01 Trust test=-1.19D-01 RLast= 1.97D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00294 0.00344 0.00797 0.00946 Eigenvalues --- 0.01140 0.01205 0.01291 0.01597 0.01645 Eigenvalues --- 0.01724 0.01800 0.01808 0.02028 0.02067 Eigenvalues --- 0.02069 0.02127 0.02134 0.02168 0.02170 Eigenvalues --- 0.02180 0.02191 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02231 0.02242 0.02246 Eigenvalues --- 0.02268 0.02313 0.02369 0.02465 0.02519 Eigenvalues --- 0.02542 0.03124 0.04510 0.04593 0.05054 Eigenvalues --- 0.05441 0.05525 0.05608 0.05640 0.05924 Eigenvalues --- 0.06761 0.07044 0.08223 0.09409 0.12588 Eigenvalues --- 0.15577 0.15952 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16033 0.16097 0.16273 0.17711 Eigenvalues --- 0.18722 0.19605 0.21076 0.21912 0.22041 Eigenvalues --- 0.22394 0.22871 0.23228 0.23482 0.23647 Eigenvalues --- 0.23939 0.24377 0.24595 0.24876 0.24988 Eigenvalues --- 0.24998 0.25003 0.25336 0.25632 0.25763 Eigenvalues --- 0.26598 0.28191 0.29160 0.30130 0.30519 Eigenvalues --- 0.30792 0.32934 0.33455 0.34439 0.34458 Eigenvalues --- 0.34560 0.34595 0.34836 0.34957 0.35288 Eigenvalues --- 0.35357 0.35368 0.35394 0.35425 0.35448 Eigenvalues --- 0.35645 0.35885 0.35917 0.36032 0.36241 Eigenvalues --- 0.39302 0.41143 0.41508 0.41729 0.42325 Eigenvalues --- 0.43017 0.43474 0.44400 0.45361 0.46550 Eigenvalues --- 0.46649 0.46773 0.46864 0.46949 0.47550 Eigenvalues --- 0.47766 0.47870 0.48902 0.49826 0.52222 Eigenvalues --- 0.52734 0.53852 0.54292 0.56059 0.59525 Eigenvalues --- 0.63992 0.64665 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.50001189D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56455 0.65583 0.04790 -0.10571 -0.05572 RFO-DIIS coefs: -0.03986 -0.03428 -0.03272 Iteration 1 RMS(Cart)= 0.00193733 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28029 0.00003 -0.00034 0.00027 -0.00007 3.28022 R2 3.24148 -0.00003 0.00011 -0.00016 -0.00005 3.24144 R3 2.56276 -0.00002 0.00004 -0.00005 -0.00002 2.56274 R4 2.54286 0.00002 0.00007 -0.00001 0.00006 2.54292 R5 2.65382 0.00007 0.00002 0.00007 0.00009 2.65391 R6 1.84870 -0.00004 0.00017 -0.00015 0.00003 1.84873 R7 2.54951 -0.00008 -0.00022 0.00015 -0.00007 2.54945 R8 2.54190 0.00006 0.00005 -0.00004 0.00001 2.54192 R9 2.72446 0.00011 -0.00020 0.00033 0.00014 2.72460 R10 2.49734 -0.00002 0.00001 0.00001 0.00001 2.49735 R11 2.56640 0.00006 -0.00007 0.00009 0.00003 2.56642 R12 2.49725 -0.00005 -0.00023 0.00024 0.00001 2.49726 R13 2.46406 0.00004 0.00000 0.00006 0.00006 2.46412 R14 2.60046 0.00000 -0.00009 0.00009 -0.00000 2.60046 R15 2.19803 0.00012 -0.00006 0.00010 0.00003 2.19806 R16 2.04391 -0.00002 -0.00007 0.00006 -0.00001 2.04390 R17 2.04224 -0.00003 0.00004 -0.00007 -0.00003 2.04221 R18 2.93688 0.00012 -0.00045 0.00057 0.00013 2.93701 R19 2.06112 -0.00008 0.00012 -0.00019 -0.00007 2.06104 R20 2.06212 -0.00005 0.00015 -0.00019 -0.00004 2.06208 R21 2.95297 0.00010 -0.00064 0.00079 0.00014 2.95311 R22 2.87274 0.00005 -0.00022 0.00031 0.00008 2.87282 R23 2.89701 0.00000 0.00001 0.00000 0.00002 2.89702 R24 2.83809 -0.00001 -0.00038 0.00037 -0.00001 2.83807 R25 2.06594 -0.00002 0.00015 -0.00020 -0.00005 2.06589 R26 2.06424 0.00000 -0.00000 0.00001 0.00001 2.06424 R27 2.06557 -0.00004 0.00012 -0.00017 -0.00005 2.06553 R28 2.06567 0.00001 -0.00008 0.00009 0.00001 2.06568 R29 2.59173 0.00002 0.00004 -0.00002 0.00002 2.59175 R30 2.04281 0.00001 -0.00005 0.00006 0.00001 2.04283 R31 2.77185 0.00003 0.00002 -0.00001 0.00001 2.77187 R32 2.70094 -0.00009 0.00021 -0.00029 -0.00008 2.70087 R33 2.65117 0.00010 -0.00022 0.00031 0.00009 2.65126 R34 2.65065 0.00012 -0.00032 0.00042 0.00010 2.65075 R35 2.61891 -0.00003 0.00013 -0.00016 -0.00003 2.61888 R36 2.05136 -0.00002 0.00003 -0.00005 -0.00002 2.05134 R37 2.65091 0.00009 -0.00030 0.00039 0.00009 2.65100 R38 2.05061 0.00000 -0.00003 0.00003 0.00000 2.05061 R39 2.64925 0.00008 -0.00017 0.00024 0.00007 2.64932 R40 2.62043 -0.00003 0.00016 -0.00019 -0.00003 2.62040 R41 2.05077 0.00001 -0.00006 0.00008 0.00001 2.05079 R42 2.04981 -0.00001 0.00000 -0.00000 -0.00000 2.04981 R43 2.63554 0.00003 -0.00013 0.00014 0.00002 2.63556 R44 2.63930 -0.00001 0.00005 -0.00004 0.00001 2.63931 R45 2.62210 0.00001 -0.00009 0.00011 0.00002 2.62212 R46 2.04649 0.00001 -0.00001 0.00002 0.00001 2.04649 R47 2.62253 0.00005 -0.00014 0.00017 0.00003 2.62256 R48 2.63037 -0.00004 0.00009 -0.00011 -0.00002 2.63034 R49 2.04965 0.00001 -0.00004 0.00005 0.00001 2.04966 R50 2.61994 0.00002 -0.00003 0.00003 -0.00000 2.61994 R51 2.05025 -0.00001 0.00001 -0.00002 -0.00001 2.05024 A1 1.56420 -0.00001 -0.00020 0.00020 0.00001 1.56421 A2 1.85181 0.00001 0.00054 -0.00052 0.00002 1.85183 A3 1.91542 0.00007 0.00042 -0.00034 0.00008 1.91550 A4 2.11101 -0.00010 0.00004 0.00002 0.00005 2.11106 A5 2.25250 0.00003 -0.00039 0.00031 -0.00008 2.25242 A6 1.78619 -0.00010 -0.00078 0.00067 -0.00011 1.78608 A7 1.78460 -0.00009 -0.00055 0.00045 -0.00010 1.78449 A8 1.96190 -0.00007 0.00008 -0.00020 -0.00012 1.96179 A9 2.01090 0.00012 0.00084 -0.00071 0.00013 2.01103 A10 2.12146 -0.00007 -0.00043 0.00033 -0.00010 2.12136 A11 2.15079 -0.00005 -0.00041 0.00038 -0.00003 2.15076 A12 1.92761 0.00001 0.00008 -0.00007 0.00001 1.92762 A13 2.14402 -0.00001 0.00026 -0.00027 -0.00001 2.14402 A14 2.21152 0.00001 -0.00034 0.00034 0.00000 2.21153 A15 1.94255 -0.00002 0.00024 -0.00015 0.00009 1.94264 A16 1.90403 0.00001 -0.00049 0.00050 0.00001 1.90404 A17 1.86487 0.00001 -0.00010 0.00015 0.00005 1.86493 A18 1.93423 0.00003 0.00006 0.00005 0.00011 1.93435 A19 1.91783 -0.00001 -0.00014 0.00001 -0.00013 1.91770 A20 1.89855 -0.00003 0.00042 -0.00057 -0.00014 1.89841 A21 1.91732 -0.00007 -0.00035 0.00021 -0.00014 1.91718 A22 1.93034 0.00003 -0.00001 0.00003 0.00002 1.93035 A23 1.87274 0.00003 0.00014 -0.00006 0.00008 1.87282 A24 1.91080 0.00004 -0.00015 0.00021 0.00005 1.91086 A25 1.90206 0.00006 0.00045 -0.00027 0.00017 1.90223 A26 1.93011 -0.00009 -0.00006 -0.00012 -0.00018 1.92992 A27 1.93949 -0.00002 0.00030 -0.00034 -0.00004 1.93945 A28 1.91497 -0.00007 -0.00043 0.00023 -0.00019 1.91478 A29 1.88951 0.00005 -0.00016 0.00032 0.00015 1.88967 A30 1.91351 0.00009 -0.00058 0.00073 0.00015 1.91366 A31 1.90991 -0.00003 0.00041 -0.00049 -0.00008 1.90983 A32 1.89577 -0.00001 0.00048 -0.00047 0.00001 1.89578 A33 1.92028 0.00004 -0.00007 0.00018 0.00011 1.92039 A34 1.92982 -0.00003 0.00019 -0.00031 -0.00011 1.92970 A35 1.92830 -0.00001 -0.00002 0.00002 0.00000 1.92830 A36 1.89794 -0.00000 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-0.00008 2.08894 A55 2.10215 -0.00001 0.00015 -0.00021 -0.00006 2.10210 A56 2.09198 0.00005 -0.00029 0.00042 0.00013 2.09211 A57 2.09268 -0.00014 0.00009 -0.00024 -0.00015 2.09253 A58 2.09412 0.00006 0.00024 -0.00023 0.00001 2.09414 A59 2.09638 0.00008 -0.00033 0.00046 0.00013 2.09651 A60 2.08893 -0.00004 0.00024 -0.00032 -0.00008 2.08885 A61 2.09211 0.00005 -0.00029 0.00041 0.00012 2.09222 A62 2.10214 -0.00001 0.00005 -0.00009 -0.00004 2.10210 A63 2.10700 -0.00002 0.00002 -0.00004 -0.00002 2.10698 A64 2.08220 0.00002 -0.00014 0.00020 0.00006 2.08226 A65 2.09395 -0.00000 0.00012 -0.00016 -0.00004 2.09392 A66 2.09966 0.00004 -0.00021 0.00026 0.00005 2.09971 A67 2.13685 -0.00001 0.00009 -0.00007 0.00001 2.13687 A68 2.04600 -0.00003 0.00012 -0.00016 -0.00004 2.04596 A69 2.09383 0.00001 -0.00010 0.00011 0.00001 2.09384 A70 2.08712 0.00000 0.00005 -0.00003 0.00001 2.08714 A71 2.10221 -0.00002 0.00005 -0.00008 -0.00003 2.10219 A72 2.07103 -0.00000 -0.00006 0.00003 -0.00003 2.07100 A73 2.07676 0.00003 -0.00009 0.00012 0.00003 2.07679 A74 2.13539 -0.00002 0.00015 -0.00015 -0.00000 2.13539 A75 2.06357 0.00002 -0.00010 0.00010 0.00000 2.06357 A76 2.09969 -0.00000 0.00007 -0.00005 0.00002 2.09972 A77 2.11992 -0.00001 0.00003 -0.00006 -0.00003 2.11989 A78 2.08225 -0.00001 0.00006 -0.00008 -0.00002 2.08223 A79 2.11967 -0.00000 0.00000 -0.00002 -0.00002 2.11965 A80 2.08126 0.00002 -0.00006 0.00010 0.00004 2.08130 A81 2.08357 -0.00002 0.00012 -0.00014 -0.00002 2.08355 A82 2.05423 -0.00002 0.00002 -0.00005 -0.00003 2.05420 A83 2.14533 0.00003 -0.00013 0.00018 0.00005 2.14538 A84 3.13521 0.00052 0.00401 0.00291 0.00692 3.14213 A85 3.14154 0.00007 0.00075 -0.00005 0.00070 3.14224 D1 -0.00044 0.00005 0.00118 -0.00133 -0.00015 -0.00060 D2 3.13971 0.00003 0.00002 0.00020 0.00022 3.13993 D3 0.00864 -0.00005 -0.00136 0.00149 0.00013 0.00878 D4 -3.10897 -0.00001 -0.00052 0.00060 0.00008 -3.10889 D5 1.27063 -0.00000 0.00121 0.00003 0.00124 1.27187 D6 -0.84061 -0.00002 0.00164 -0.00039 0.00125 -0.83936 D7 -2.94720 0.00005 0.00164 -0.00022 0.00142 -2.94578 D8 0.00889 0.00000 0.00000 0.00002 0.00002 0.00892 D9 3.06003 0.00001 0.00061 -0.00009 0.00053 3.06056 D10 -0.01074 -0.00000 0.00011 -0.00009 0.00001 -0.01072 D11 3.13799 0.00001 -0.00029 0.00040 0.00011 3.13810 D12 -3.05240 0.00000 -0.00061 0.00005 -0.00055 -3.05295 D13 0.09633 0.00001 -0.00101 0.00055 -0.00045 0.09588 D14 -1.56388 0.00003 0.00066 0.00046 0.00112 -1.56276 D15 2.57959 -0.00001 0.00076 0.00016 0.00091 2.58050 D16 0.52993 0.00001 0.00056 0.00048 0.00104 0.53098 D17 1.46800 0.00003 0.00146 0.00028 0.00174 1.46974 D18 -0.67171 -0.00000 0.00156 -0.00002 0.00153 -0.67018 D19 -2.72137 0.00002 0.00136 0.00030 0.00167 -2.71971 D20 -0.00452 -0.00001 -0.00012 0.00006 -0.00005 -0.00457 D21 3.12911 0.00000 0.00018 -0.00014 0.00004 3.12915 D22 -0.00161 0.00001 0.00018 -0.00012 0.00006 -0.00155 D23 -3.13508 -0.00000 -0.00012 0.00008 -0.00003 -3.13512 D24 0.00730 -0.00000 -0.00017 0.00012 -0.00004 0.00726 D25 3.14142 -0.00001 0.00025 -0.00040 -0.00015 3.14127 D26 -0.00797 -0.00003 -0.00066 0.00078 0.00013 -0.00785 D27 3.13505 -0.00002 0.00050 -0.00074 -0.00024 3.13480 D28 0.01503 -0.00001 -0.00044 0.00042 -0.00002 0.01501 D29 -3.13847 0.00001 0.00002 -0.00008 -0.00006 -3.13853 D30 0.93515 -0.00001 -0.00014 -0.00033 -0.00047 0.93468 D31 3.05811 0.00001 -0.00048 -0.00002 -0.00050 3.05761 D32 -1.11200 -0.00004 -0.00037 -0.00021 -0.00058 -1.11259 D33 3.05738 0.00002 -0.00055 0.00024 -0.00032 3.05706 D34 -1.10285 0.00003 -0.00089 0.00054 -0.00035 -1.10320 D35 1.01022 -0.00002 -0.00079 0.00035 -0.00043 1.00979 D36 -1.12702 0.00000 -0.00008 -0.00043 -0.00051 -1.12753 D37 0.99594 0.00002 -0.00042 -0.00012 -0.00054 0.99540 D38 3.10901 -0.00003 -0.00031 -0.00031 -0.00062 3.10839 D39 -1.03724 -0.00004 -0.00003 -0.00041 -0.00044 -1.03768 D40 1.08180 0.00000 -0.00086 0.00045 -0.00041 1.08139 D41 -3.13513 -0.00002 -0.00061 0.00020 -0.00041 -3.13554 D42 3.13084 -0.00000 0.00051 -0.00083 -0.00031 3.13052 D43 -1.03330 0.00005 -0.00031 0.00003 -0.00028 -1.03359 D44 1.03295 0.00002 -0.00007 -0.00022 -0.00029 1.03267 D45 1.03484 -0.00004 0.00010 -0.00054 -0.00045 1.03439 D46 -3.12931 0.00000 -0.00073 0.00031 -0.00041 -3.12972 D47 -1.06305 -0.00002 -0.00048 0.00006 -0.00042 -1.06347 D48 -0.03413 -0.00002 -0.00103 -0.00046 -0.00149 -0.03562 D49 -3.13538 -0.00004 -0.00079 -0.00128 -0.00206 -3.13745 D50 2.04108 -0.00005 -0.00112 -0.00040 -0.00152 2.03957 D51 -1.06017 -0.00007 -0.00088 -0.00121 -0.00209 -1.06226 D52 -2.14086 -0.00002 -0.00106 -0.00039 -0.00145 -2.14232 D53 1.04107 -0.00005 -0.00082 -0.00121 -0.00203 1.03904 D54 1.00371 -0.00002 -0.00109 0.00135 0.00026 1.00396 D55 3.10050 -0.00001 -0.00112 0.00136 0.00024 3.10073 D56 -1.08717 -0.00003 -0.00093 0.00108 0.00014 -1.08702 D57 -1.11619 0.00003 -0.00036 0.00079 0.00042 -1.11577 D58 0.98060 0.00003 -0.00039 0.00080 0.00040 0.98100 D59 3.07612 0.00002 -0.00020 0.00051 0.00031 3.07643 D60 3.08946 0.00001 -0.00084 0.00121 0.00037 3.08983 D61 -1.09694 0.00001 -0.00087 0.00122 0.00035 -1.09659 D62 0.99859 -0.00001 -0.00069 0.00094 0.00025 0.99884 D63 2.34172 0.00001 0.00031 -0.00125 -0.00095 2.34078 D64 -0.80144 -0.00000 -0.00096 0.00042 -0.00054 -0.80198 D65 -1.80689 -0.00000 0.00003 -0.00105 -0.00102 -1.80791 D66 1.33314 -0.00002 -0.00124 0.00063 -0.00062 1.33252 D67 0.27935 0.00000 0.00047 -0.00149 -0.00103 0.27832 D68 -2.86382 -0.00001 -0.00080 0.00018 -0.00062 -2.86444 D69 -0.01505 0.00004 0.00131 -0.00141 -0.00009 -0.01514 D70 3.13947 0.00003 0.00082 -0.00087 -0.00005 3.13942 D71 3.10014 0.00000 0.00039 -0.00043 -0.00004 3.10010 D72 -0.02853 -0.00001 -0.00011 0.00012 0.00001 -0.02852 D73 2.85271 -0.00000 -0.00024 0.00061 0.00037 2.85308 D74 -0.28704 0.00000 -0.00028 0.00070 0.00041 -0.28663 D75 -0.30243 0.00001 0.00028 0.00005 0.00033 -0.30210 D76 2.84101 0.00001 0.00023 0.00013 0.00037 2.84137 D77 3.13220 0.00000 0.00004 -0.00003 0.00001 3.13221 D78 -0.02985 0.00001 -0.00013 0.00025 0.00012 -0.02973 D79 -0.01123 -0.00000 0.00009 -0.00011 -0.00003 -0.01125 D80 3.10991 0.00000 -0.00009 0.00017 0.00008 3.10999 D81 -3.13558 -0.00000 -0.00001 -0.00003 -0.00003 -3.13561 D82 -0.00237 -0.00000 0.00004 -0.00007 -0.00002 -0.00239 D83 0.00782 0.00000 -0.00005 0.00005 0.00001 0.00783 D84 3.14103 0.00000 0.00000 0.00002 0.00002 3.14104 D85 0.00685 0.00000 -0.00006 0.00010 0.00004 0.00689 D86 3.13822 0.00000 -0.00015 0.00022 0.00006 3.13828 D87 -3.11451 -0.00000 0.00012 -0.00018 -0.00006 -3.11458 D88 0.01685 -0.00000 0.00003 -0.00007 -0.00004 0.01681 D89 3.13894 -0.00000 -0.00012 0.00009 -0.00003 3.13891 D90 0.00103 -0.00000 -0.00000 -0.00004 -0.00004 0.00099 D91 0.00752 -0.00000 -0.00003 -0.00002 -0.00005 0.00747 D92 -3.13040 -0.00000 0.00009 -0.00015 -0.00006 -3.13046 D93 3.14089 0.00000 0.00016 -0.00015 0.00001 3.14091 D94 0.00284 0.00000 0.00004 -0.00001 0.00003 0.00287 D95 -0.00438 0.00000 0.00004 -0.00002 0.00002 -0.00436 D96 3.14075 0.00000 -0.00008 0.00012 0.00004 3.14079 D97 -0.00011 -0.00000 -0.00002 0.00001 -0.00000 -0.00011 D98 -3.13326 -0.00000 -0.00006 0.00005 -0.00001 -3.13327 D99 3.13792 -0.00000 0.00010 -0.00012 -0.00002 3.13790 D100 0.00477 -0.00000 0.00006 -0.00009 -0.00003 0.00474 D101 -3.10299 -0.00000 0.00002 -0.00019 -0.00017 -3.10316 D102 0.03148 -0.00001 -0.00007 -0.00011 -0.00018 0.03130 D103 0.00031 0.00003 -0.00021 0.00059 0.00038 0.00069 D104 3.13478 0.00002 -0.00030 0.00066 0.00036 3.13514 D105 -0.02856 -0.00002 -0.00050 0.00061 0.00011 -0.02845 D106 3.10158 0.00000 0.00020 -0.00001 0.00019 3.10177 D107 -3.13098 -0.00005 -0.00026 -0.00019 -0.00045 -3.13143 D108 -0.00084 -0.00002 0.00044 -0.00081 -0.00037 -0.00121 D109 3.13977 -0.00001 0.00012 -0.00028 -0.00016 3.13962 D110 0.00058 -0.00001 -0.00014 -0.00001 -0.00015 0.00043 D111 0.00536 -0.00000 0.00021 -0.00035 -0.00014 0.00523 D112 -3.13383 -0.00001 -0.00004 -0.00009 -0.00013 -3.13396 D113 -3.14014 -0.00001 0.00000 -0.00011 -0.00011 -3.14024 D114 0.00050 0.00000 -0.00010 0.00016 0.00005 0.00056 D115 -0.00095 -0.00001 0.00026 -0.00038 -0.00012 -0.00107 D116 3.13969 0.00000 0.00016 -0.00011 0.00005 3.13973 D117 0.00042 0.00001 -0.00004 0.00017 0.00014 0.00056 D118 3.14109 0.00002 0.00001 0.00016 0.00017 3.14126 D119 -3.14021 -0.00000 0.00007 -0.00010 -0.00003 -3.14024 D120 0.00046 0.00000 0.00011 -0.00011 -0.00000 0.00046 D121 3.13080 0.00003 0.00037 -0.00018 0.00019 3.13099 D122 0.00048 0.00001 -0.00032 0.00043 0.00011 0.00059 D123 -0.00989 0.00003 0.00032 -0.00016 0.00016 -0.00973 D124 -3.14021 0.00000 -0.00036 0.00045 0.00008 -3.14013 Item Value Threshold Converged? Maximum Force 0.000520 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.013960 0.000006 NO RMS Displacement 0.001938 0.000004 NO Predicted change in Energy=-2.595645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997048 7.978194 6.701413 2 9 0 -2.020812 10.796206 2.824890 3 9 0 2.454810 9.484219 0.047015 4 8 0 1.048395 8.394829 4.499163 5 7 0 1.085780 11.152502 5.100910 6 7 0 2.100943 10.866546 5.942200 7 7 0 2.718000 12.469151 4.468608 8 7 0 -0.528740 7.363261 6.475119 9 7 0 3.817360 4.274931 11.915728 10 6 0 3.052394 11.683004 5.524339 11 6 0 1.472091 12.100175 4.227961 12 6 0 -0.145099 10.402832 5.142122 13 6 0 -0.085713 9.167546 4.200805 14 6 0 -1.388100 8.320549 4.369540 15 6 0 -1.375871 7.098169 3.444422 16 6 0 -1.519327 7.872217 5.796885 17 6 0 -2.202649 7.291899 8.057940 18 6 0 -0.888013 7.036020 7.762556 19 6 0 3.018340 4.745969 11.213846 20 6 0 0.112822 6.454151 8.663269 21 6 0 -0.089325 6.421581 10.051234 22 6 0 0.858260 5.859322 10.891789 23 6 0 2.036651 5.323936 10.350736 24 6 0 2.254448 5.358984 8.966239 25 6 0 1.297432 5.920484 8.134582 26 6 0 0.058120 9.646141 2.765062 27 6 0 1.198329 9.327393 2.027873 28 6 0 1.343119 9.806060 0.733560 29 6 0 0.384948 10.605155 0.125828 30 6 0 -0.758009 10.929708 0.850915 31 6 0 -0.900501 10.449686 2.143747 32 1 0 4.020875 11.716167 6.004733 33 1 0 0.821906 12.485661 3.455591 34 1 0 0.857455 7.949642 5.349121 35 1 0 -2.243717 8.954714 4.122789 36 1 0 -2.741022 7.096746 8.974819 37 1 0 -0.985951 6.855728 10.482435 38 1 0 0.698560 5.839355 11.964923 39 1 0 3.167803 4.944326 8.552031 40 1 0 1.457606 5.943118 7.061999 41 1 0 1.969011 8.711572 2.474650 42 1 0 0.533018 10.962594 -0.887456 43 1 0 -1.539894 11.550981 0.426919 44 1 0 -0.972009 11.059352 4.868748 45 1 0 -0.282325 10.076467 6.174298 46 1 0 -0.495362 6.484303 3.647163 47 1 0 -2.271011 6.490382 3.599451 48 1 0 -1.347331 7.411087 2.397447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890978 0.000000 3 F 8.733378 5.428545 0.000000 4 O 4.624835 4.241442 4.794413 0.000000 5 N 5.413625 3.867574 5.495386 2.822811 0.000000 6 N 5.908342 5.168311 6.065415 3.049525 1.349110 7 N 7.603676 5.287428 5.341308 4.403251 2.190323 8 N 2.553801 5.228342 7.397334 2.730547 4.342059 9 N 9.345555 12.619613 13.033019 8.924471 10.060033 10 C 7.190749 5.814711 5.932355 3.984858 2.080456 11 C 6.563681 3.983631 5.028844 3.739340 1.345125 12 C 4.055104 3.007093 5.793401 2.422788 1.441794 13 C 4.017895 2.879285 4.879396 1.404389 2.474396 14 C 2.853691 2.985824 5.899687 2.441070 3.830789 15 C 3.743081 3.804636 5.648870 2.944634 5.024072 16 C 1.735818 4.199281 7.173097 2.924106 4.246320 17 C 1.715294 6.300638 9.522243 4.944758 5.870438 18 C 2.541996 6.308945 8.757724 4.030605 5.284472 19 C 8.184999 11.505346 12.143586 7.891883 9.063467 20 C 3.980311 7.582382 9.429001 4.688423 5.975915 21 C 4.700978 8.665335 10.767394 6.001134 6.947532 22 C 6.075547 9.886189 11.545474 6.879725 7.848809 23 C 6.760234 10.151212 11.119778 6.681911 7.901709 24 C 6.290303 9.249725 9.829052 5.534048 7.061969 25 C 4.972997 7.935757 8.913387 4.404619 6.051609 26 C 5.254613 2.376592 3.627413 2.356593 2.963343 27 C 6.423668 3.627053 2.350987 2.645644 3.575926 28 C 7.602199 4.082902 1.345653 4.032146 4.577431 29 C 7.847111 3.620652 2.355216 4.944872 5.053929 30 C 6.924815 2.347141 3.613572 4.795667 4.638066 31 C 5.592505 1.356146 4.072656 3.683560 3.630988 32 H 7.981795 6.889101 6.551988 4.704643 3.122402 33 H 6.740700 3.366465 4.826326 4.227913 2.134014 34 H 4.084936 4.770649 5.746199 0.978304 3.220568 35 H 2.858392 2.263917 6.242473 3.360525 4.107620 36 H 2.451708 7.212928 10.601999 6.006346 6.789753 37 H 4.427252 8.673886 11.298044 6.504378 7.191325 38 H 6.777661 10.747352 12.585944 7.898760 8.688737 39 H 7.115794 9.693625 9.667175 5.729188 7.401790 40 H 4.910753 7.321540 7.921100 3.570220 5.578692 41 H 6.562402 4.515204 2.593529 2.246445 3.692625 42 H 8.885885 4.509018 2.598483 5.989549 6.016821 43 H 7.365961 2.559538 4.513701 5.765735 5.375792 44 H 4.117400 2.312269 6.121539 3.364269 2.072938 45 H 3.471358 3.841731 6.736933 2.721176 2.044926 46 H 4.221207 4.647111 5.537516 2.599846 5.138626 47 H 3.516089 4.382085 6.626934 3.931266 5.937827 48 H 4.644061 3.477832 4.927341 3.335335 5.217943 6 7 8 9 10 6 N 0.000000 7 N 2.262869 0.000000 8 N 4.412737 6.374757 0.000000 9 N 9.059720 11.127149 7.617519 0.000000 10 C 1.321541 1.358092 5.691106 9.813999 0.000000 11 C 2.203613 1.321493 5.611720 11.217687 2.086141 12 C 2.428964 3.594529 3.341115 9.956606 3.465386 13 C 3.271166 4.339714 2.936703 9.934370 4.234027 14 C 4.596606 5.837874 2.467461 10.020419 5.688379 15 C 5.703315 6.830534 3.158010 10.329732 6.704946 16 C 4.700370 6.391484 1.303955 8.880368 5.957937 17 C 5.981251 7.993749 2.304862 7.760486 7.301809 18 C 5.188496 7.305638 1.376103 6.856602 6.490831 19 C 8.129780 10.258458 6.472057 1.163164 8.971850 20 C 5.552124 7.782183 2.454808 5.389907 6.770146 21 C 6.437325 8.695970 3.724037 4.831836 7.618776 22 C 7.149475 9.402432 4.867502 3.509277 8.218213 23 C 7.082361 9.279965 5.075478 2.592400 8.047582 24 C 6.285031 8.426034 4.238979 3.509608 7.244075 25 C 5.469524 7.638220 2.858378 4.832696 6.565051 26 C 3.969475 4.236322 4.395505 11.256842 4.552813 27 C 4.301821 4.258783 5.159319 11.408610 4.605620 28 C 5.369252 4.788834 6.514340 12.718339 5.421817 29 C 6.069856 5.270423 7.187364 13.815026 6.117267 30 C 5.839417 5.247879 6.663616 13.698546 6.076802 31 C 4.859083 4.751502 5.331511 12.485089 5.345545 32 H 2.100453 2.150382 6.314115 9.505435 1.081588 33 H 3.231206 2.149802 6.097604 12.163994 3.146276 34 H 3.225886 4.966175 1.879694 8.086091 4.334334 35 H 5.083447 6.090115 3.317730 10.925518 6.120188 36 H 6.844911 8.886484 3.348690 7.721655 8.154952 37 H 6.799214 9.021967 4.065122 5.637965 8.012087 38 H 7.969475 10.209167 5.828079 3.489521 9.009434 39 H 6.559123 8.573194 4.881519 3.490627 7.388506 40 H 5.089988 7.134660 2.511334 5.648892 6.152563 41 H 4.084756 4.319289 4.905146 10.594062 4.393601 42 H 7.007983 5.977565 8.263778 14.813280 6.926569 43 H 6.643981 5.942049 7.425642 14.616218 6.862232 44 H 3.260753 3.970367 4.054381 10.891573 4.124871 45 H 2.521520 4.199555 2.740931 9.133962 3.758159 46 H 5.586775 6.842432 2.961590 9.583845 6.567866 47 H 6.614626 7.835263 3.473743 10.542151 7.681611 48 H 6.032916 6.811802 4.159301 11.274182 6.883626 11 12 13 14 15 11 C 0.000000 12 C 2.516341 0.000000 13 C 3.320814 1.554199 0.000000 14 C 4.741973 2.545159 1.562718 0.000000 15 C 5.809036 3.913794 2.553223 1.533039 0.000000 16 C 5.411630 2.953172 2.506113 1.501844 2.480688 17 C 7.161842 4.734280 4.782987 3.914831 4.691017 18 C 6.611288 4.330591 4.227667 3.662330 4.346050 19 C 10.260498 8.881062 8.852583 8.890380 9.230703 20 C 7.307337 5.296893 5.226425 4.916535 5.465101 21 C 8.282208 6.320827 6.462806 6.129808 6.764831 22 C 9.150500 7.396545 7.523610 7.324173 7.873332 23 C 9.150110 7.595055 7.556416 7.515538 7.905086 24 C 8.276897 6.769202 6.533825 6.570287 6.833334 25 C 7.313055 5.579171 5.284988 5.210368 5.525494 26 C 3.187739 2.502858 1.520230 2.534382 3.001669 27 C 3.550162 3.558077 2.529020 3.631357 3.688164 28 C 4.182157 4.691093 3.804083 4.784000 4.698336 29 C 4.499385 5.048276 4.346686 5.135389 5.139309 30 C 4.212812 4.366659 3.844341 4.425544 4.667839 31 C 3.563321 3.092423 2.557196 3.118515 3.626349 32 H 3.130603 4.452447 5.158845 6.592502 7.550229 33 H 1.080692 2.849151 3.519801 4.802872 5.818541 34 H 4.343007 2.658214 1.921325 2.477835 3.056244 35 H 4.869519 2.745957 2.169877 1.093221 2.158727 36 H 8.081912 5.688460 5.842097 4.953452 5.696397 37 H 8.524356 6.465904 6.753800 6.298802 7.052974 38 H 9.982826 8.251527 8.483719 8.258349 8.859279 39 H 8.531072 7.238652 6.881433 7.046159 7.167404 40 H 6.778004 5.113085 4.578777 4.582527 4.738101 41 H 3.847553 3.800689 2.722024 3.874752 3.838198 42 H 5.323856 6.093356 5.430968 6.189273 6.110876 43 H 4.880737 5.049440 4.694424 5.099313 5.381428 44 H 2.732682 1.090657 2.193308 2.814850 4.228804 45 H 3.310831 1.091207 2.181621 2.750116 4.185491 46 H 5.978815 4.208617 2.770221 2.165782 1.092351 47 H 6.773154 4.712387 3.507757 2.173035 1.093030 48 H 5.769530 4.234281 2.815835 2.172080 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432296 0.000000 18 C 2.227475 1.371493 0.000000 19 C 7.727050 6.610615 5.693446 0.000000 20 C 3.590401 2.535676 1.466808 4.226743 0.000000 21 C 4.716856 3.032625 2.500697 3.717112 1.402987 22 C 5.971826 4.410458 3.771761 2.451371 2.424005 23 C 6.314766 5.205906 4.264219 1.429237 2.797507 24 C 5.531955 4.942357 3.759836 2.451745 2.424406 25 C 4.148278 3.759950 2.481732 3.717913 1.402716 26 C 3.850597 6.218367 5.716892 10.205711 6.706761 27 C 4.869152 7.216065 6.518421 10.425161 7.311794 28 C 6.129487 8.517043 7.877682 11.757860 8.696506 29 C 6.576937 8.977289 8.525185 12.814404 9.496989 30 C 5.864339 8.201332 7.934009 12.644752 9.045542 31 C 4.513504 6.829706 6.574519 11.408611 7.713320 32 H 6.746331 7.907089 7.006490 8.759200 7.073154 33 H 5.678635 7.569987 7.153486 11.176657 8.000114 34 H 2.419830 4.139391 3.115451 7.023385 3.711408 35 H 2.121118 4.272242 4.332116 9.781915 5.694037 36 H 3.491870 1.081017 2.215155 6.611327 2.941839 37 H 4.824118 2.747504 2.727606 4.584800 2.162853 38 H 6.862670 5.078525 4.648560 2.672263 3.409103 39 H 6.175156 5.881920 4.631209 2.673377 3.409524 40 H 3.766173 4.025987 2.680884 4.594223 2.152594 41 H 4.889813 7.112760 6.239553 9.654048 6.844005 42 H 7.644800 10.048780 9.605208 13.829850 10.569720 43 H 6.509245 8.764217 8.638368 13.544130 9.825813 44 H 3.364346 5.087153 4.956651 9.800100 6.064910 45 H 2.555648 3.871637 3.483352 8.043981 4.412742 46 H 2.756105 4.798124 4.170735 8.521889 5.052932 47 H 2.702445 4.530477 4.420616 9.433939 5.596983 48 H 3.434880 5.725989 5.397781 10.192685 6.504483 21 22 23 24 25 21 C 0.000000 22 C 1.385852 0.000000 23 C 2.411286 1.402848 0.000000 24 C 2.792777 2.430519 1.401961 0.000000 25 C 2.418212 2.792634 2.411152 1.386657 0.000000 26 C 7.969180 9.001329 8.952010 7.852272 6.651929 27 C 8.629955 9.524294 9.273645 8.062542 6.993478 28 C 10.016269 10.908779 10.632991 9.401278 8.359121 29 C 10.781508 11.775096 11.626183 10.448455 9.323031 30 C 10.267240 11.363991 11.378989 10.293996 9.075734 31 C 8.911341 10.034587 10.112114 9.078291 7.825259 32 H 7.829468 8.257608 7.980320 7.232189 6.748580 33 H 9.005882 9.960258 10.015434 9.121894 8.075928 34 H 5.034007 5.923732 5.770700 4.663330 3.474169 35 H 6.797399 8.063689 8.383998 7.524745 6.151485 36 H 2.940410 4.261551 5.278461 5.289103 4.289371 37 H 1.085521 2.135769 3.391143 3.878051 3.406015 38 H 2.149873 1.085136 2.159108 3.412280 3.877725 39 H 3.877986 3.412576 2.158460 1.085231 2.150682 40 H 3.399624 3.877309 3.396243 2.145297 1.084712 41 H 8.178352 8.956413 8.573994 7.311775 6.346339 42 H 11.860146 12.841331 12.663030 11.465560 10.363607 43 H 11.001924 12.151528 12.249486 11.209721 9.957960 44 H 7.010436 8.165000 8.485235 7.726167 6.497999 45 H 5.331611 6.429616 6.738459 6.040265 4.859067 46 H 6.417237 7.396452 7.259162 6.092649 4.865072 47 H 6.811020 7.960450 8.092984 7.110714 5.798791 48 H 7.819345 8.912152 8.891700 7.767430 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394677 0.000000 28 C 2.409107 1.387564 0.000000 29 C 2.827027 2.431469 1.387798 0.000000 30 C 2.444907 2.789247 2.385602 1.391919 0.000000 31 C 1.396664 2.382866 2.727034 2.397612 1.386412 32 H 5.521223 5.430324 6.213223 7.001131 7.072346 33 H 3.020443 3.486363 3.855046 3.848969 3.420740 34 H 3.192868 3.611798 4.998556 5.878589 5.632440 35 H 2.760425 4.046633 5.007700 5.060586 4.100376 36 H 7.272943 8.291823 9.588480 10.019245 9.199008 37 H 8.272505 9.075231 10.448426 11.099409 10.460184 38 H 9.976935 10.543299 11.928694 12.766181 12.310746 39 H 8.078750 8.102761 9.385863 10.525691 10.513990 40 H 5.842483 6.071488 7.415158 8.425892 8.267563 41 H 2.146920 1.082958 2.149660 3.407621 3.872116 42 H 3.911453 3.408176 2.149774 1.084634 2.165587 43 H 3.413060 3.873662 3.383865 2.165701 1.084941 44 H 2.735659 3.972482 4.902075 4.954081 4.025616 45 H 3.453111 4.466127 5.684789 6.108090 5.412273 46 H 3.328913 3.684271 4.785726 5.491463 5.258290 47 H 4.009971 4.749190 5.680580 6.004293 5.436105 48 H 2.665689 3.207678 3.967738 4.285221 3.888413 31 32 33 34 35 31 C 0.000000 32 H 6.382094 0.000000 33 H 2.972005 4.162168 0.000000 34 H 4.428889 4.962234 4.915505 0.000000 35 H 2.820599 7.100172 4.723429 3.483006 0.000000 36 H 7.829003 8.711126 8.496866 5.179011 5.219345 37 H 9.080615 8.291079 9.183737 5.562886 6.814163 38 H 10.966661 9.005475 10.798024 6.946035 8.936528 39 H 9.376897 7.285211 9.399397 4.962687 8.061386 40 H 7.075241 6.404394 7.497677 2.705600 5.604325 41 H 3.371148 5.069440 4.064707 3.174694 4.530183 42 H 3.392085 7.761139 4.611426 6.933833 6.069958 43 H 2.137562 7.877908 3.952794 6.553244 4.571151 44 H 2.793284 5.162437 2.692490 3.639780 2.569669 45 H 4.094726 4.608133 3.796697 2.550177 3.051898 46 H 4.260125 7.302529 6.147210 2.621830 3.063641 47 H 4.435478 8.525376 6.747607 3.870153 2.519436 48 H 3.081738 7.769418 5.619302 3.723372 2.482558 36 37 38 39 40 36 H 0.000000 37 H 2.326213 0.000000 38 H 4.727840 2.463405 0.000000 39 H 6.302846 4.963224 4.306515 0.000000 40 H 4.755860 4.301535 4.962417 2.478417 0.000000 41 H 8.188057 8.735021 9.996448 7.250090 5.382346 42 H 11.087317 12.183925 13.836858 11.500676 9.446896 43 H 9.713368 11.111510 13.067475 11.481626 9.190072 44 H 5.974234 7.013140 8.966319 8.252161 6.073650 45 H 4.771462 5.424785 7.242002 6.625395 4.571646 46 H 5.813948 6.862913 8.427725 6.312530 3.970903 47 H 5.429840 7.011442 8.900747 7.516583 5.117745 48 H 6.730751 8.112092 9.909218 8.021860 5.637433 41 42 43 44 45 41 H 0.000000 42 H 4.293359 0.000000 43 H 4.956598 2.524034 0.000000 44 H 4.460200 5.950492 4.504890 0.000000 45 H 4.540799 7.163685 6.065314 1.773750 0.000000 46 H 3.522592 6.455650 6.093623 4.759258 4.397208 47 H 4.916976 6.927885 6.017404 4.916707 4.841974 48 H 3.563053 5.190328 4.588985 4.422446 4.743743 46 47 48 46 H 0.000000 47 H 1.776300 0.000000 48 H 1.773857 1.773611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328065 0.0738124 0.0661702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9893323303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9349418649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000179 0.000522 -0.000870 Rot= 1.000000 -0.000025 -0.000012 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1102 583. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2054 81. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090475 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000050424 -0.000090648 -0.000021724 2 9 0.000012184 -0.000009168 -0.000009585 3 9 0.000002833 0.000000715 0.000008485 4 8 0.000001430 -0.000021501 0.000028879 5 7 0.000096110 0.000036567 -0.000015861 6 7 -0.000023614 -0.000053300 0.000041367 7 7 0.000003107 0.000046118 -0.000063055 8 7 0.000023074 -0.000077416 0.000004296 9 7 0.000025831 -0.000032265 0.000079950 10 6 -0.000094360 -0.000025574 0.000005294 11 6 0.000042533 0.000042062 -0.000020973 12 6 -0.000024359 0.000019273 0.000057463 13 6 0.000078327 -0.000013169 -0.000016956 14 6 -0.000152155 -0.000048667 -0.000017400 15 6 0.000034199 0.000004078 -0.000016523 16 6 0.000059364 0.000128930 0.000026210 17 6 0.000016792 0.000095090 0.000023871 18 6 -0.000038598 -0.000033005 -0.000043720 19 6 -0.000030138 0.000057488 -0.000148478 20 6 -0.000030386 0.000002351 0.000003117 21 6 -0.000027797 0.000014442 0.000046605 22 6 -0.000024137 0.000004236 0.000052866 23 6 -0.000011913 -0.000009774 0.000045387 24 6 0.000059360 -0.000022164 -0.000033546 25 6 0.000062243 -0.000020791 -0.000016779 26 6 -0.000017506 0.000042933 0.000028650 27 6 -0.000008783 0.000020700 -0.000013687 28 6 0.000061886 -0.000019087 -0.000012257 29 6 -0.000065085 0.000015456 0.000033948 30 6 0.000000399 0.000016007 -0.000034266 31 6 0.000021245 -0.000020111 0.000015410 32 1 -0.000012874 -0.000003337 0.000000659 33 1 -0.000011455 -0.000007916 0.000022168 34 1 0.000015303 0.000015106 -0.000024208 35 1 -0.000000151 -0.000051454 0.000016558 36 1 0.000000704 0.000002872 0.000001114 37 1 0.000008606 -0.000013202 -0.000000408 38 1 -0.000016571 0.000005539 -0.000005602 39 1 -0.000001309 0.000001993 -0.000010961 40 1 0.000002679 -0.000003603 0.000009322 41 1 0.000007708 -0.000011181 -0.000003878 42 1 0.000002637 0.000004164 -0.000009686 43 1 0.000009341 -0.000001333 -0.000002324 44 1 0.000014010 -0.000029451 0.000019957 45 1 -0.000022559 0.000028423 -0.000021328 46 1 -0.000005462 -0.000014730 -0.000007889 47 1 0.000009472 0.000021038 -0.000002117 48 1 -0.000001743 0.000007267 0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152155 RMS 0.000038073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111287 RMS 0.000022898 Search for a local minimum. Step number 9 out of a maximum of 270 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= -2.16D-06 DEPred=-2.60D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 9.79D-03 DXNew= 1.0607D-01 2.9381D-02 Trust test= 8.33D-01 RLast= 9.79D-03 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00333 0.00340 0.00801 0.00959 Eigenvalues --- 0.01138 0.01206 0.01319 0.01611 0.01658 Eigenvalues --- 0.01723 0.01802 0.01881 0.02051 0.02067 Eigenvalues --- 0.02106 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02180 0.02193 0.02197 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02232 0.02243 0.02246 Eigenvalues --- 0.02275 0.02366 0.02463 0.02509 0.02541 Eigenvalues --- 0.02888 0.03687 0.04547 0.04673 0.05069 Eigenvalues --- 0.05451 0.05580 0.05611 0.05641 0.05926 Eigenvalues --- 0.06809 0.08220 0.08444 0.09420 0.12618 Eigenvalues --- 0.15683 0.15964 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16019 0.16055 0.16066 0.16303 0.17525 Eigenvalues --- 0.18858 0.19601 0.21305 0.22033 0.22293 Eigenvalues --- 0.22529 0.23001 0.23239 0.23468 0.23652 Eigenvalues --- 0.23967 0.24366 0.24646 0.24971 0.24996 Eigenvalues --- 0.25001 0.25062 0.25355 0.25721 0.25939 Eigenvalues --- 0.26326 0.28005 0.29173 0.30068 0.30500 Eigenvalues --- 0.30784 0.33181 0.33874 0.34438 0.34503 Eigenvalues --- 0.34554 0.34587 0.34795 0.34950 0.35292 Eigenvalues --- 0.35360 0.35366 0.35393 0.35430 0.35441 Eigenvalues --- 0.35649 0.35884 0.35905 0.36037 0.36516 Eigenvalues --- 0.39520 0.41097 0.41496 0.41769 0.42325 Eigenvalues --- 0.42953 0.43467 0.44582 0.45371 0.46256 Eigenvalues --- 0.46561 0.46699 0.46853 0.46983 0.47574 Eigenvalues --- 0.47766 0.47891 0.48255 0.49728 0.52389 Eigenvalues --- 0.52695 0.53803 0.54278 0.56109 0.59534 Eigenvalues --- 0.63977 0.65161 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.05520500D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90707 0.09603 0.20137 -0.10143 -0.08494 RFO-DIIS coefs: 0.00577 0.00016 -0.02090 -0.00312 Iteration 1 RMS(Cart)= 0.00167097 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28022 0.00002 -0.00021 0.00018 -0.00003 3.28019 R2 3.24144 -0.00001 0.00004 -0.00007 -0.00003 3.24141 R3 2.56274 -0.00002 0.00002 -0.00001 0.00001 2.56275 R4 2.54292 -0.00000 0.00004 -0.00006 -0.00002 2.54290 R5 2.65391 0.00002 -0.00002 0.00003 0.00001 2.65392 R6 1.84873 -0.00003 0.00011 -0.00015 -0.00005 1.84868 R7 2.54945 -0.00005 -0.00002 -0.00008 -0.00010 2.54935 R8 2.54192 0.00003 -0.00005 0.00011 0.00006 2.54198 R9 2.72460 0.00003 -0.00007 0.00012 0.00005 2.72464 R10 2.49735 -0.00002 0.00003 -0.00003 0.00000 2.49735 R11 2.56642 0.00005 -0.00005 0.00010 0.00005 2.56647 R12 2.49726 -0.00004 0.00003 -0.00008 -0.00005 2.49721 R13 2.46412 0.00004 0.00005 0.00002 0.00008 2.46419 R14 2.60046 0.00001 -0.00001 0.00000 -0.00001 2.60045 R15 2.19806 0.00008 -0.00003 0.00007 0.00004 2.19810 R16 2.04390 -0.00001 0.00001 -0.00003 -0.00002 2.04389 R17 2.04221 -0.00001 0.00002 -0.00005 -0.00003 2.04219 R18 2.93701 0.00004 -0.00016 0.00028 0.00012 2.93713 R19 2.06104 -0.00003 0.00004 -0.00012 -0.00007 2.06097 R20 2.06208 -0.00003 0.00005 -0.00010 -0.00004 2.06204 R21 2.95311 0.00011 -0.00011 0.00042 0.00031 2.95342 R22 2.87282 0.00001 -0.00005 0.00015 0.00010 2.87292 R23 2.89702 -0.00001 0.00000 0.00000 0.00000 2.89703 R24 2.83807 0.00001 0.00001 -0.00002 -0.00001 2.83807 R25 2.06589 -0.00003 0.00005 -0.00013 -0.00009 2.06580 R26 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06425 R27 2.06553 -0.00002 0.00003 -0.00009 -0.00005 2.06547 R28 2.06568 -0.00000 -0.00001 0.00002 0.00001 2.06569 R29 2.59175 0.00001 -0.00001 0.00003 0.00002 2.59177 R30 2.04283 0.00000 -0.00001 0.00002 0.00001 2.04284 R31 2.77187 0.00003 -0.00001 0.00006 0.00004 2.77191 R32 2.70087 -0.00005 0.00007 -0.00017 -0.00010 2.70076 R33 2.65126 0.00005 -0.00006 0.00016 0.00010 2.65136 R34 2.65075 0.00008 -0.00009 0.00022 0.00014 2.65089 R35 2.61888 -0.00000 0.00002 -0.00005 -0.00003 2.61885 R36 2.05134 -0.00001 0.00001 -0.00004 -0.00003 2.05131 R37 2.65100 0.00005 -0.00007 0.00019 0.00012 2.65112 R38 2.05061 -0.00000 -0.00000 0.00001 0.00000 2.05061 R39 2.64932 0.00003 -0.00005 0.00011 0.00007 2.64939 R40 2.62040 -0.00001 0.00003 -0.00007 -0.00004 2.62036 R41 2.05079 0.00000 -0.00001 0.00003 0.00002 2.05081 R42 2.04981 -0.00001 0.00000 -0.00001 -0.00001 2.04980 R43 2.63556 0.00002 -0.00004 0.00007 0.00003 2.63559 R44 2.63931 -0.00002 0.00001 -0.00003 -0.00001 2.63930 R45 2.62212 0.00000 -0.00001 0.00004 0.00003 2.62215 R46 2.04649 0.00001 -0.00001 0.00003 0.00002 2.04651 R47 2.62256 0.00004 -0.00005 0.00011 0.00006 2.62262 R48 2.63034 -0.00003 0.00004 -0.00009 -0.00004 2.63030 R49 2.04966 0.00001 -0.00002 0.00004 0.00002 2.04968 R50 2.61994 0.00002 -0.00002 0.00003 0.00001 2.61994 R51 2.05024 -0.00001 0.00001 -0.00002 -0.00001 2.05023 A1 1.56421 -0.00000 0.00005 -0.00004 0.00001 1.56422 A2 1.85183 0.00001 -0.00004 0.00017 0.00013 1.85195 A3 1.91550 0.00005 -0.00001 0.00014 0.00013 1.91563 A4 2.11106 -0.00006 0.00032 -0.00033 -0.00001 2.11105 A5 2.25242 0.00001 -0.00024 0.00018 -0.00007 2.25235 A6 1.78608 -0.00007 0.00005 -0.00022 -0.00017 1.78591 A7 1.78449 -0.00006 0.00005 -0.00017 -0.00012 1.78437 A8 1.96179 -0.00002 0.00008 -0.00019 -0.00011 1.96167 A9 2.01103 0.00007 -0.00007 0.00025 0.00018 2.01121 A10 2.12136 -0.00004 0.00003 -0.00017 -0.00013 2.12123 A11 2.15076 -0.00003 0.00004 -0.00008 -0.00004 2.15072 A12 1.92762 -0.00000 -0.00001 0.00000 -0.00001 1.92761 A13 2.14402 -0.00002 0.00006 -0.00013 -0.00007 2.14394 A14 2.21153 0.00002 -0.00005 0.00013 0.00008 2.21161 A15 1.94264 -0.00005 0.00004 -0.00012 -0.00008 1.94256 A16 1.90404 0.00002 -0.00030 0.00028 -0.00002 1.90403 A17 1.86493 0.00002 0.00016 0.00007 0.00023 1.86516 A18 1.93435 0.00001 -0.00006 0.00002 -0.00004 1.93430 A19 1.91770 0.00002 0.00003 0.00004 0.00008 1.91777 A20 1.89841 -0.00002 0.00014 -0.00031 -0.00016 1.89824 A21 1.91718 0.00000 0.00001 0.00000 0.00001 1.91719 A22 1.93035 -0.00001 0.00018 -0.00020 -0.00002 1.93034 A23 1.87282 0.00000 -0.00001 0.00004 0.00003 1.87285 A24 1.91086 0.00002 -0.00004 0.00013 0.00010 1.91095 A25 1.90223 -0.00003 0.00001 -0.00016 -0.00015 1.90208 A26 1.92992 0.00001 -0.00016 0.00018 0.00003 1.92995 A27 1.93945 -0.00002 0.00006 -0.00016 -0.00009 1.93936 A28 1.91478 -0.00002 0.00028 -0.00052 -0.00024 1.91454 A29 1.88967 0.00003 -0.00023 0.00049 0.00026 1.88993 A30 1.91366 0.00005 -0.00021 0.00047 0.00026 1.91392 A31 1.90983 -0.00002 0.00002 -0.00012 -0.00010 1.90973 A32 1.89578 -0.00002 0.00008 -0.00017 -0.00008 1.89570 A33 1.92039 0.00003 -0.00008 0.00023 0.00016 1.92055 A34 1.92970 -0.00002 0.00007 -0.00020 -0.00014 1.92957 A35 1.92830 -0.00001 0.00003 -0.00007 -0.00004 1.92827 A36 1.89792 -0.00000 -0.00003 0.00003 0.00001 1.89793 A37 1.89399 -0.00000 -0.00003 0.00006 0.00003 1.89402 A38 1.89274 0.00001 0.00004 -0.00005 -0.00002 1.89272 A39 1.98178 0.00000 -0.00004 0.00009 0.00005 1.98184 A40 2.15485 -0.00005 0.00026 -0.00017 0.00009 2.15494 A41 2.14656 0.00005 -0.00022 0.00007 -0.00014 2.14641 A42 1.92650 0.00001 0.00000 -0.00004 -0.00003 1.92646 A43 2.10871 -0.00000 -0.00005 0.00002 -0.00003 2.10868 A44 2.24768 -0.00000 0.00004 -0.00000 0.00004 2.24772 A45 1.99039 0.00001 -0.00008 0.00018 0.00009 1.99048 A46 2.08368 0.00000 0.00006 -0.00011 -0.00005 2.08363 A47 2.20905 -0.00001 0.00003 -0.00006 -0.00004 2.20901 A48 2.11576 -0.00001 -0.00001 -0.00001 -0.00001 2.11575 A49 2.08945 -0.00000 0.00005 -0.00009 -0.00004 2.08940 A50 2.07798 0.00001 -0.00004 0.00010 0.00006 2.07804 A51 2.10707 -0.00001 0.00003 -0.00007 -0.00004 2.10703 A52 2.09752 0.00001 -0.00004 0.00011 0.00006 2.09758 A53 2.07843 -0.00000 0.00001 -0.00004 -0.00003 2.07840 A54 2.08894 -0.00002 0.00004 -0.00010 -0.00006 2.08887 A55 2.10210 -0.00001 0.00003 -0.00009 -0.00006 2.10204 A56 2.09211 0.00003 -0.00007 0.00020 0.00012 2.09223 A57 2.09253 -0.00000 0.00005 -0.00009 -0.00004 2.09249 A58 2.09414 -0.00004 0.00004 -0.00014 -0.00009 2.09404 A59 2.09651 0.00004 -0.00009 0.00023 0.00014 2.09665 A60 2.08885 -0.00003 0.00007 -0.00017 -0.00010 2.08875 A61 2.09222 0.00003 -0.00008 0.00019 0.00011 2.09234 A62 2.10210 0.00000 0.00001 -0.00003 -0.00002 2.10209 A63 2.10698 0.00001 -0.00000 0.00001 0.00000 2.10698 A64 2.08226 0.00000 -0.00000 0.00002 0.00002 2.08228 A65 2.09392 -0.00001 0.00001 -0.00003 -0.00002 2.09390 A66 2.09971 0.00001 -0.00001 0.00006 0.00004 2.09975 A67 2.13687 0.00000 -0.00002 0.00004 0.00002 2.13689 A68 2.04596 -0.00001 0.00003 -0.00009 -0.00006 2.04590 A69 2.09384 0.00001 -0.00004 0.00009 0.00004 2.09388 A70 2.08714 0.00000 -0.00000 -0.00001 -0.00001 2.08712 A71 2.10219 -0.00001 0.00005 -0.00008 -0.00003 2.10216 A72 2.07100 0.00000 -0.00002 0.00003 0.00001 2.07101 A73 2.07679 0.00002 -0.00004 0.00009 0.00005 2.07685 A74 2.13539 -0.00002 0.00006 -0.00012 -0.00006 2.13532 A75 2.06357 0.00001 -0.00005 0.00009 0.00005 2.06362 A76 2.09972 -0.00001 0.00004 -0.00007 -0.00003 2.09969 A77 2.11989 -0.00001 0.00001 -0.00002 -0.00001 2.11988 A78 2.08223 -0.00001 0.00002 -0.00006 -0.00004 2.08219 A79 2.11965 -0.00000 0.00000 -0.00001 -0.00000 2.11965 A80 2.08130 0.00001 -0.00002 0.00006 0.00004 2.08134 A81 2.08355 -0.00001 -0.00000 -0.00002 -0.00002 2.08353 A82 2.05420 -0.00001 0.00003 -0.00008 -0.00005 2.05416 A83 2.14538 0.00002 -0.00003 0.00009 0.00007 2.14545 A84 3.14213 -0.00009 0.00003 -0.00097 -0.00094 3.14119 A85 3.14224 0.00002 0.00019 0.00058 0.00077 3.14301 D1 -0.00060 0.00006 0.00067 0.00078 0.00145 0.00085 D2 3.13993 0.00003 0.00014 0.00096 0.00110 3.14104 D3 0.00878 -0.00006 -0.00064 -0.00083 -0.00147 0.00731 D4 -3.10889 -0.00002 -0.00028 -0.00020 -0.00048 -3.10937 D5 1.27187 0.00001 0.00114 -0.00027 0.00087 1.27274 D6 -0.83936 -0.00000 0.00106 -0.00031 0.00075 -0.83861 D7 -2.94578 -0.00002 0.00115 -0.00044 0.00071 -2.94507 D8 0.00892 -0.00000 -0.00017 0.00013 -0.00004 0.00888 D9 3.06056 -0.00000 0.00048 -0.00003 0.00045 3.06101 D10 -0.01072 0.00000 0.00019 -0.00007 0.00013 -0.01060 D11 3.13810 0.00000 -0.00015 0.00018 0.00003 3.13814 D12 -3.05295 0.00001 -0.00056 0.00014 -0.00042 -3.05337 D13 0.09588 0.00001 -0.00090 0.00039 -0.00052 0.09536 D14 -1.56276 -0.00000 0.00047 0.00050 0.00097 -1.56180 D15 2.58050 0.00000 0.00073 0.00035 0.00108 2.58159 D16 0.53098 0.00001 0.00063 0.00053 0.00116 0.53214 D17 1.46974 -0.00000 0.00128 0.00029 0.00157 1.47131 D18 -0.67018 0.00001 0.00154 0.00015 0.00169 -0.66849 D19 -2.71971 0.00001 0.00144 0.00033 0.00176 -2.71794 D20 -0.00457 -0.00000 0.00010 -0.00016 -0.00006 -0.00463 D21 3.12915 0.00000 0.00006 0.00004 0.00010 3.12925 D22 -0.00155 0.00000 0.00001 0.00013 0.00014 -0.00141 D23 -3.13512 -0.00000 0.00005 -0.00008 -0.00003 -3.13515 D24 0.00726 -0.00000 -0.00012 -0.00003 -0.00015 0.00710 D25 3.14127 -0.00001 0.00024 -0.00029 -0.00005 3.14121 D26 -0.00785 -0.00004 -0.00050 -0.00051 -0.00101 -0.00885 D27 3.13480 -0.00002 0.00002 -0.00068 -0.00066 3.13414 D28 0.01501 -0.00001 -0.00001 -0.00015 -0.00016 0.01485 D29 -3.13853 0.00001 0.00010 0.00016 0.00026 -3.13827 D30 0.93468 0.00000 0.00110 -0.00024 0.00086 0.93554 D31 3.05761 0.00001 0.00131 -0.00040 0.00091 3.05852 D32 -1.11259 0.00001 0.00110 -0.00019 0.00091 -1.11167 D33 3.05706 -0.00000 0.00070 0.00006 0.00076 3.05782 D34 -1.10320 0.00000 0.00091 -0.00010 0.00081 -1.10239 D35 1.00979 0.00001 0.00071 0.00010 0.00081 1.01060 D36 -1.12753 -0.00001 0.00086 -0.00028 0.00058 -1.12695 D37 0.99540 -0.00000 0.00107 -0.00044 0.00063 0.99603 D38 3.10839 0.00000 0.00087 -0.00024 0.00063 3.10902 D39 -1.03768 -0.00002 0.00027 -0.00001 0.00026 -1.03742 D40 1.08139 0.00002 0.00023 0.00013 0.00036 1.08176 D41 -3.13554 0.00000 0.00036 -0.00008 0.00028 -3.13526 D42 3.13052 -0.00003 0.00016 0.00003 0.00019 3.13072 D43 -1.03359 0.00001 0.00013 0.00017 0.00030 -1.03329 D44 1.03267 -0.00001 0.00025 -0.00004 0.00021 1.03288 D45 1.03439 -0.00001 0.00027 0.00003 0.00030 1.03469 D46 -3.12972 0.00003 0.00024 0.00017 0.00040 -3.12932 D47 -1.06347 0.00001 0.00036 -0.00004 0.00032 -1.06315 D48 -0.03562 0.00001 0.00018 0.00012 0.00030 -0.03532 D49 -3.13745 0.00000 0.00016 -0.00003 0.00013 -3.13732 D50 2.03957 -0.00000 0.00019 0.00005 0.00024 2.03981 D51 -1.06226 -0.00001 0.00017 -0.00009 0.00008 -1.06218 D52 -2.14232 0.00000 0.00006 0.00023 0.00028 -2.14203 D53 1.03904 0.00000 0.00003 0.00008 0.00012 1.03916 D54 1.00396 -0.00000 -0.00022 0.00058 0.00035 1.00432 D55 3.10073 0.00000 -0.00026 0.00064 0.00037 3.10111 D56 -1.08702 -0.00001 -0.00015 0.00039 0.00024 -1.08679 D57 -1.11577 0.00001 -0.00047 0.00102 0.00054 -1.11522 D58 0.98100 0.00001 -0.00051 0.00108 0.00056 0.98157 D59 3.07643 -0.00000 -0.00041 0.00083 0.00043 3.07686 D60 3.08983 0.00001 -0.00046 0.00101 0.00055 3.09038 D61 -1.09659 0.00001 -0.00050 0.00107 0.00057 -1.09602 D62 0.99884 -0.00000 -0.00039 0.00083 0.00043 0.99928 D63 2.34078 0.00001 -0.00126 -0.00004 -0.00130 2.33948 D64 -0.80198 -0.00001 -0.00183 0.00015 -0.00168 -0.80366 D65 -1.80791 0.00000 -0.00114 -0.00027 -0.00141 -1.80931 D66 1.33252 -0.00002 -0.00171 -0.00008 -0.00179 1.33074 D67 0.27832 0.00000 -0.00119 -0.00024 -0.00143 0.27689 D68 -2.86444 -0.00002 -0.00176 -0.00004 -0.00181 -2.86625 D69 -0.01514 0.00005 0.00051 0.00073 0.00124 -0.01390 D70 3.13942 0.00003 0.00039 0.00039 0.00078 3.14020 D71 3.10010 0.00001 0.00011 0.00005 0.00016 3.10025 D72 -0.02852 -0.00001 -0.00001 -0.00029 -0.00030 -0.02883 D73 2.85308 -0.00000 -0.00001 0.00026 0.00025 2.85334 D74 -0.28663 -0.00000 -0.00005 0.00037 0.00033 -0.28630 D75 -0.30210 0.00001 0.00012 0.00062 0.00074 -0.30137 D76 2.84137 0.00001 0.00008 0.00073 0.00081 2.84218 D77 3.13221 0.00000 -0.00001 0.00003 0.00002 3.13223 D78 -0.02973 0.00000 -0.00006 0.00019 0.00012 -0.02960 D79 -0.01125 -0.00000 0.00003 -0.00008 -0.00005 -0.01130 D80 3.10999 0.00000 -0.00002 0.00008 0.00005 3.11005 D81 -3.13561 -0.00000 0.00002 -0.00007 -0.00005 -3.13566 D82 -0.00239 -0.00000 0.00000 -0.00004 -0.00003 -0.00243 D83 0.00783 -0.00000 -0.00002 0.00004 0.00002 0.00785 D84 3.14104 -0.00000 -0.00003 0.00007 0.00004 3.14108 D85 0.00689 0.00000 -0.00002 0.00008 0.00005 0.00695 D86 3.13828 0.00000 -0.00003 0.00010 0.00007 3.13835 D87 -3.11458 -0.00000 0.00003 -0.00008 -0.00005 -3.11462 D88 0.01681 -0.00000 0.00002 -0.00005 -0.00003 0.01678 D89 3.13891 -0.00000 -0.00001 -0.00001 -0.00002 3.13890 D90 0.00099 -0.00000 0.00000 -0.00003 -0.00003 0.00096 D91 0.00747 -0.00000 0.00000 -0.00003 -0.00003 0.00744 D92 -3.13046 -0.00000 0.00002 -0.00006 -0.00004 -3.13050 D93 3.14091 0.00000 0.00002 -0.00003 -0.00001 3.14089 D94 0.00287 0.00000 0.00000 0.00001 0.00001 0.00288 D95 -0.00436 0.00000 0.00001 -0.00000 0.00000 -0.00436 D96 3.14079 0.00000 -0.00001 0.00003 0.00003 3.14082 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13327 0.00000 0.00002 -0.00003 -0.00002 -3.13329 D99 3.13790 -0.00000 0.00002 -0.00004 -0.00002 3.13788 D100 0.00474 -0.00000 0.00003 -0.00007 -0.00004 0.00470 D101 -3.10316 0.00000 -0.00016 0.00006 -0.00010 -3.10326 D102 0.03130 0.00000 -0.00013 0.00014 0.00001 0.03130 D103 0.00069 0.00000 -0.00014 0.00020 0.00006 0.00075 D104 3.13514 0.00000 -0.00011 0.00028 0.00017 3.13531 D105 -0.02845 -0.00000 0.00002 0.00019 0.00021 -0.02824 D106 3.10177 0.00000 0.00023 -0.00013 0.00009 3.10187 D107 -3.13143 -0.00000 -0.00000 0.00005 0.00004 -3.13139 D108 -0.00121 -0.00000 0.00021 -0.00028 -0.00007 -0.00128 D109 3.13962 0.00000 0.00005 -0.00006 -0.00001 3.13961 D110 0.00043 -0.00000 0.00001 -0.00005 -0.00003 0.00040 D111 0.00523 -0.00000 0.00002 -0.00014 -0.00012 0.00510 D112 -3.13396 -0.00001 -0.00002 -0.00012 -0.00015 -3.13410 D113 -3.14024 -0.00000 0.00003 -0.00004 -0.00001 -3.14025 D114 0.00056 -0.00000 0.00001 -0.00001 -0.00000 0.00056 D115 -0.00107 0.00000 0.00007 -0.00006 0.00002 -0.00106 D116 3.13973 0.00000 0.00005 -0.00003 0.00002 3.13975 D117 0.00056 -0.00000 -0.00001 -0.00001 -0.00002 0.00053 D118 3.14126 -0.00000 0.00001 -0.00005 -0.00004 3.14122 D119 -3.14024 -0.00000 0.00001 -0.00004 -0.00003 -3.14027 D120 0.00046 -0.00000 0.00003 -0.00008 -0.00005 0.00042 D121 3.13099 0.00000 0.00008 -0.00014 -0.00006 3.13093 D122 0.00059 0.00000 -0.00013 0.00018 0.00005 0.00064 D123 -0.00973 0.00000 0.00006 -0.00010 -0.00004 -0.00978 D124 -3.14013 0.00000 -0.00015 0.00022 0.00007 -3.14006 Item Value Threshold Converged? Maximum Force 0.000111 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.008214 0.000006 NO RMS Displacement 0.001671 0.000004 NO Predicted change in Energy=-5.100407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996451 7.979478 6.701878 2 9 0 -2.020375 10.796016 2.824979 3 9 0 2.455559 9.484396 0.047434 4 8 0 1.048855 8.394864 4.499617 5 7 0 1.085122 11.153230 5.100308 6 7 0 2.101340 10.867375 5.940271 7 7 0 2.715314 12.472155 4.467530 8 7 0 -0.528771 7.362014 6.474920 9 7 0 3.815544 4.272119 11.916079 10 6 0 3.051465 11.685257 5.522178 11 6 0 1.469515 12.102239 4.227912 12 6 0 -0.145226 10.402682 5.142322 13 6 0 -0.085395 9.167302 4.201050 14 6 0 -1.387721 8.319852 4.369501 15 6 0 -1.374673 7.097349 3.444551 16 6 0 -1.519074 7.872026 5.796988 17 6 0 -2.201804 7.294587 8.058950 18 6 0 -0.887801 7.036285 7.762804 19 6 0 3.017622 4.744038 11.213503 20 6 0 0.112803 6.453811 8.663421 21 6 0 -0.088754 6.422339 10.051549 22 6 0 0.858596 5.859534 10.891974 23 6 0 2.036174 5.322549 10.350574 24 6 0 2.253443 5.356485 8.965932 25 6 0 1.296632 5.918521 8.134432 26 6 0 0.058613 9.646076 2.765327 27 6 0 1.198900 9.327432 2.028182 28 6 0 1.343795 9.806148 0.733882 29 6 0 0.385557 10.605197 0.126124 30 6 0 -0.757469 10.929641 0.851108 31 6 0 -0.900003 10.449532 2.143905 32 1 0 4.020418 11.718805 6.001570 33 1 0 0.818047 12.487805 3.456683 34 1 0 0.857689 7.949006 5.349143 35 1 0 -2.243583 8.953467 4.122386 36 1 0 -2.739856 7.101092 8.976375 37 1 0 -0.984704 6.857663 10.482936 38 1 0 0.699311 5.840376 11.965187 39 1 0 3.166133 4.940577 8.551490 40 1 0 1.456322 5.940354 7.061767 41 1 0 1.969545 8.711545 2.474956 42 1 0 0.533671 10.962675 -0.887151 43 1 0 -1.539343 11.550891 0.427072 44 1 0 -0.972704 11.058545 4.869239 45 1 0 -0.281936 10.076407 6.174570 46 1 0 -0.494255 6.483537 3.647850 47 1 0 -2.269858 6.489569 3.599141 48 1 0 -1.345590 7.410174 2.397559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890394 0.000000 3 F 8.733316 5.428544 0.000000 4 O 4.624608 4.241475 4.794562 0.000000 5 N 5.412667 3.866372 5.494966 2.823248 0.000000 6 N 5.908255 5.167076 6.063302 3.049020 1.349056 7 N 7.602679 5.285278 5.341482 4.404818 2.190319 8 N 2.553863 5.228701 7.397520 2.730843 4.343677 9 N 9.345356 12.620114 13.033884 8.924994 10.062785 10 C 7.190395 5.812847 5.930574 3.985318 2.080272 11 C 6.562204 3.981680 5.030088 3.741044 1.345158 12 C 4.053840 3.006822 5.793550 2.422855 1.441819 13 C 4.017377 2.879310 4.879500 1.404395 2.474406 14 C 2.853743 2.986166 5.899765 2.441200 3.831066 15 C 3.744127 3.805382 5.648812 2.944520 5.024171 16 C 1.735803 4.199269 7.173202 2.924173 4.246587 17 C 1.715280 6.299792 9.522116 4.944314 5.869120 18 C 2.541964 6.308757 8.757753 4.030479 5.284936 19 C 8.184859 11.505442 12.143641 7.891822 9.065509 20 C 3.980298 7.582387 9.429113 4.688405 5.977099 21 C 4.701029 8.665075 10.767174 6.000747 6.947957 22 C 6.075562 9.886038 11.545301 6.879414 7.849709 23 C 6.760145 10.151306 11.119872 6.681888 7.903584 24 C 6.290264 9.250152 9.829552 5.534505 7.064721 25 C 4.972959 7.936169 8.913928 4.405173 6.054157 26 C 5.254275 2.376575 3.627455 2.356665 2.962663 27 C 6.423502 3.627031 2.350998 2.645786 3.575534 28 C 7.602068 4.082911 1.345643 4.032304 4.576814 29 C 7.846841 3.620598 2.355271 4.944995 5.052944 30 C 6.924450 2.347116 3.613610 4.795781 4.636899 31 C 5.592082 1.356151 4.072650 3.683623 3.629907 32 H 7.981820 6.887195 6.549283 4.704746 3.122197 33 H 6.738449 3.364200 4.829585 4.230029 2.133992 34 H 4.084754 4.770757 5.746193 0.978279 3.221909 35 H 2.858188 2.264525 6.242521 3.360727 4.107989 36 H 2.451681 7.211781 10.601814 6.005792 6.787796 37 H 4.427414 8.673381 11.297559 6.503726 7.190880 38 H 6.777672 10.747021 12.585552 7.898249 8.689179 39 H 7.115717 9.694275 9.667998 5.729978 7.405291 40 H 4.910675 7.322243 7.922094 3.571452 5.582042 41 H 6.562310 4.515196 2.593524 2.246600 3.692764 42 H 8.885639 4.508972 2.598541 5.989686 6.015819 43 H 7.365551 2.559528 4.513731 5.765838 5.374484 44 H 4.115188 2.312042 6.122151 3.364300 2.072922 45 H 3.470411 3.841845 6.736925 2.721040 2.045100 46 H 4.222074 4.647970 5.538009 2.599974 5.139076 47 H 3.517775 4.382585 6.626702 3.931267 5.937940 48 H 4.645063 3.478785 4.926887 3.334910 5.217632 6 7 8 9 10 6 N 0.000000 7 N 2.263018 0.000000 8 N 4.414849 6.377088 0.000000 9 N 9.063453 11.132475 7.617528 0.000000 10 C 1.321541 1.358120 5.693526 9.819389 0.000000 11 C 2.203694 1.321465 5.613548 11.221522 2.086041 12 C 2.428934 3.594545 3.341943 9.957674 3.465274 13 C 3.270619 4.340165 2.937028 9.934879 4.233836 14 C 4.596819 5.838333 2.467395 10.020427 5.688672 15 C 5.703015 6.831034 3.157330 10.328943 6.704933 16 C 4.701069 6.392080 1.303995 8.880357 5.958698 17 C 5.980858 7.992720 2.304938 7.760234 7.301372 18 C 5.189783 7.306843 1.376099 6.856512 6.492393 19 C 8.132761 10.262716 6.471853 1.163185 8.976238 20 C 5.554221 7.784538 2.454789 5.389792 6.772825 21 C 6.438747 8.697376 3.724095 4.831507 7.620662 22 C 7.151381 9.404661 4.867505 3.508877 8.220853 23 C 7.085204 9.283766 5.075338 2.592367 8.051601 24 C 6.288694 8.430997 4.238868 3.509897 7.249113 25 C 5.472938 7.642575 2.858277 4.832847 6.569516 26 C 3.967944 4.235832 4.395798 11.257451 4.551445 27 C 4.300031 4.259016 5.159573 11.409361 4.604274 28 C 5.367175 4.788402 6.514584 12.719141 5.419868 29 C 6.067698 5.268881 7.187589 13.815779 6.114818 30 C 5.837486 5.245767 6.663897 13.699220 6.074358 31 C 4.857473 4.749816 5.331817 12.485680 5.343579 32 H 2.100369 2.150375 6.316708 9.511915 1.081578 33 H 3.231229 2.149809 6.098967 12.167328 3.146189 34 H 3.226915 4.968591 1.879947 8.086597 4.336147 35 H 5.083908 6.090235 3.317788 10.925644 6.120428 36 H 6.843975 8.884643 3.348769 7.721283 8.153861 37 H 6.799799 9.022071 4.065272 5.637492 8.012830 38 H 7.970948 10.210760 5.828088 3.488947 9.011527 39 H 6.563474 8.579432 4.881375 3.491279 7.394633 40 H 5.094050 7.139997 2.511195 5.649184 6.157819 41 H 4.083306 4.320731 4.905357 10.594859 4.393071 42 H 7.005738 5.975844 8.263996 14.814079 6.923938 43 H 6.642073 5.939371 7.425928 14.616861 6.859568 44 H 3.260890 3.970031 4.054581 10.892238 4.124686 45 H 2.522010 4.199656 2.742091 9.134770 3.758401 46 H 5.586622 6.843739 2.960615 9.582711 6.568343 47 H 6.614640 7.835648 3.473133 10.541379 7.681779 48 H 6.031946 6.811709 4.158652 11.273283 6.882853 11 12 13 14 15 11 C 0.000000 12 C 2.516353 0.000000 13 C 3.321494 1.554264 0.000000 14 C 4.742394 2.545433 1.562883 0.000000 15 C 5.809646 3.913974 2.553279 1.533041 0.000000 16 C 5.411873 2.953009 2.506032 1.501839 2.480915 17 C 7.160235 4.732493 4.782222 3.914835 4.692092 18 C 6.611830 4.330239 4.227432 3.662235 4.346042 19 C 10.263442 8.881616 8.852598 8.890099 9.229678 20 C 7.308840 5.297008 5.226382 4.916445 5.464735 21 C 8.282766 6.320350 6.462444 6.129726 6.764736 22 C 9.151738 7.396374 7.523358 7.324054 7.872979 23 C 9.152720 7.595534 7.556443 7.515325 7.904236 24 C 8.280614 6.770355 6.534263 6.570144 6.832238 25 C 7.316362 5.580266 5.285459 5.210264 5.524535 26 C 3.187873 2.502820 1.520284 2.534587 3.001944 27 C 3.551281 3.558188 2.529112 3.631474 3.688177 28 C 4.182833 4.691203 3.804203 4.784139 4.698445 29 C 4.498974 5.048266 4.346764 5.135520 5.139588 30 C 4.211561 4.366583 3.844428 4.425755 4.668335 31 C 3.562182 3.092311 2.557253 3.118763 3.626861 32 H 3.130494 4.452311 5.158463 6.592762 7.550047 33 H 1.080678 2.849037 3.520799 4.803175 5.819380 34 H 4.345209 2.658785 1.921398 2.477719 3.055525 35 H 4.869600 2.746561 2.170183 1.093176 2.158619 36 H 8.079491 5.686173 5.841157 4.953476 5.697790 37 H 8.523737 6.464831 6.753169 6.298770 7.053253 38 H 9.983465 8.251022 8.483280 8.258205 8.859042 39 H 8.535880 7.240312 6.882149 7.046001 7.165991 40 H 6.782311 5.114841 4.579715 4.582454 4.736816 41 H 3.849636 3.800927 2.722112 3.874786 3.837908 42 H 5.323372 6.093361 5.431058 6.189399 6.111151 43 H 4.878893 5.049310 4.694504 5.099544 5.382037 44 H 2.732221 1.090619 2.193306 2.814679 4.228757 45 H 3.310749 1.091183 2.181716 2.750731 4.185912 46 H 5.980191 4.208915 2.770522 2.165898 1.092352 47 H 6.773503 4.712529 3.507767 2.172914 1.093001 48 H 5.769791 4.234348 2.815701 2.172060 1.093114 16 17 18 19 20 16 C 0.000000 17 C 2.432288 0.000000 18 C 2.227420 1.371505 0.000000 19 C 7.726872 6.610515 5.693334 0.000000 20 C 3.590375 2.535684 1.466832 4.226609 0.000000 21 C 4.716852 3.032531 2.500752 3.717043 1.403038 22 C 5.971794 4.410380 3.771784 2.451348 2.424010 23 C 6.314646 5.205855 4.264161 1.429183 2.797426 24 C 5.531910 4.942477 3.759875 2.451661 2.424454 25 C 4.148256 3.760094 2.481784 3.717781 1.402789 26 C 3.850626 6.217832 5.716772 10.205753 6.706788 27 C 4.869239 7.215775 6.518402 10.425228 7.311887 28 C 6.129592 8.516797 7.877684 11.757939 8.696614 29 C 6.576971 8.976876 8.525107 12.814482 9.497044 30 C 5.864366 8.200775 7.933898 12.644850 9.045588 31 C 4.513513 6.829065 6.574376 11.408683 7.713342 32 H 6.747261 7.907121 7.008463 8.764543 7.076373 33 H 5.678431 7.567686 7.153437 11.179102 8.001035 34 H 2.419813 4.139059 3.115373 7.023379 3.711455 35 H 2.121019 4.272021 4.332017 9.781795 5.694017 36 H 3.491868 1.081022 2.215189 6.611279 2.941866 37 H 4.824167 2.747351 2.727712 4.584731 2.162927 38 H 6.862617 5.078374 4.648564 2.672368 3.409099 39 H 6.175099 5.882067 4.631242 2.673387 3.409580 40 H 3.766166 4.026190 2.680938 4.594099 2.152668 41 H 4.889904 7.112589 6.239572 9.654108 6.844118 42 H 7.644841 10.048404 9.605147 13.829942 10.569788 43 H 6.509259 8.763592 8.638237 13.544234 9.825846 44 H 3.363501 5.084518 4.955653 9.800275 6.064463 45 H 2.555851 3.869794 3.483088 8.044382 4.412867 46 H 2.756257 4.799097 4.170522 8.520461 5.052263 47 H 2.702850 4.532393 4.420981 9.433072 5.596900 48 H 3.435044 5.726938 5.397705 10.191505 6.504042 21 22 23 24 25 21 C 0.000000 22 C 1.385834 0.000000 23 C 2.411280 1.402910 0.000000 24 C 2.792937 2.430699 1.401996 0.000000 25 C 2.418360 2.792740 2.411097 1.386637 0.000000 26 C 7.968891 9.001126 8.952073 7.852730 6.652417 27 C 8.629718 9.524124 9.273744 8.063055 6.994034 28 C 10.016051 10.908622 10.633100 9.401787 8.359666 29 C 10.781249 11.774915 11.626276 10.448932 9.323518 30 C 10.266989 11.363830 11.379094 10.294465 9.076203 31 C 8.911074 10.034414 10.112196 9.078733 7.825706 32 H 7.831997 8.261006 7.985183 7.238008 6.753621 33 H 9.005799 9.960882 10.017507 9.125125 8.078729 34 H 5.033794 5.923586 5.770738 4.663738 3.474676 35 H 6.797416 8.063700 8.383926 7.524723 6.151466 36 H 2.940246 4.261437 5.278456 5.289310 4.289590 37 H 1.085508 2.135727 3.391135 3.878200 3.406164 38 H 2.149823 1.085138 2.159241 3.412479 3.877833 39 H 3.878156 3.412782 2.158568 1.085240 2.150662 40 H 3.399760 3.877409 3.396198 2.145262 1.084706 41 H 8.178131 8.956248 8.574095 7.312304 6.346926 42 H 11.859900 12.841161 12.663136 11.466047 10.364099 43 H 11.001673 12.151371 12.249590 11.210174 9.958400 44 H 7.009429 8.164356 8.485282 7.726862 6.498554 45 H 5.331087 6.429364 6.738828 6.041317 4.860138 46 H 6.416817 7.395737 7.257925 6.091148 4.863737 47 H 6.811410 7.960502 8.092323 7.109612 5.797829 48 H 7.819144 8.911679 8.890723 7.766222 6.489844 26 27 28 29 30 26 C 0.000000 27 C 1.394694 0.000000 28 C 2.409167 1.387580 0.000000 29 C 2.827047 2.431468 1.387829 0.000000 30 C 2.444946 2.789257 2.385642 1.391895 0.000000 31 C 1.396657 2.382833 2.727038 2.397569 1.386414 32 H 5.519544 5.428392 6.210564 6.998086 7.069529 33 H 3.021611 3.489072 3.857634 3.850180 3.420401 34 H 3.192910 3.611823 4.998591 5.878622 5.632516 35 H 2.760694 4.046756 5.007825 5.060702 4.100617 36 H 7.272241 8.291428 9.588129 10.018677 9.198239 37 H 8.271956 9.074731 10.447944 11.098882 10.459672 38 H 9.976536 10.542923 11.928325 12.765789 12.310385 39 H 8.079486 8.103583 9.386677 10.526459 10.514724 40 H 5.843404 6.072524 7.416142 8.426770 8.268382 41 H 2.146934 1.082967 2.149665 3.407631 3.872136 42 H 3.911484 3.408184 2.149791 1.084645 2.165567 43 H 3.413095 3.873667 3.383895 2.165674 1.084936 44 H 2.735896 3.972936 4.902637 4.954547 4.025956 45 H 3.453129 4.466136 5.684816 6.108099 5.412337 46 H 3.329589 3.684811 4.786374 5.492240 5.259172 47 H 4.010058 4.749070 5.680484 6.004288 5.436290 48 H 2.665764 3.207296 3.967531 4.285377 3.888964 31 32 33 34 35 31 C 0.000000 32 H 6.379904 0.000000 33 H 2.971471 4.162090 0.000000 34 H 4.428957 4.963859 4.917690 0.000000 35 H 2.820959 7.100433 4.723165 3.483068 0.000000 36 H 7.828138 8.710571 8.493665 5.178619 5.219079 37 H 9.080095 8.292442 9.182409 5.562488 6.814232 38 H 10.966298 9.008352 10.798011 6.945750 8.936526 39 H 9.377590 7.292206 9.403787 4.963324 8.061345 40 H 7.076039 6.410078 7.501543 2.706682 5.604294 41 H 3.371127 5.068205 4.068154 3.174688 4.530233 42 H 3.392055 7.757810 4.612569 6.933870 6.070051 43 H 2.137583 7.874907 3.951410 6.553329 4.571424 44 H 2.793497 5.162304 2.691633 3.640038 2.569879 45 H 4.094812 4.608433 3.796276 2.550668 3.052952 46 H 4.260939 7.302760 6.148977 2.621021 3.063640 47 H 4.435710 8.525500 6.747910 3.869627 2.518982 48 H 3.082302 7.768348 5.620089 3.722449 2.482574 36 37 38 39 40 36 H 0.000000 37 H 2.325842 0.000000 38 H 4.727608 2.463300 0.000000 39 H 6.303100 4.963381 4.306760 0.000000 40 H 4.756148 4.301681 4.962519 2.478363 0.000000 41 H 8.187825 8.734542 9.996079 7.250952 5.383469 42 H 11.086792 12.183410 13.836473 11.501455 9.447767 43 H 9.712493 11.111004 13.067121 11.482331 9.190828 44 H 5.970998 7.011501 8.965344 8.253392 6.074802 45 H 4.769064 5.423671 7.241412 6.626891 4.573357 46 H 5.815263 6.862865 8.427121 6.310694 3.969210 47 H 5.432265 7.012400 8.901020 7.514995 5.116233 48 H 6.732037 8.112264 9.908855 8.020314 5.636126 41 42 43 44 45 41 H 0.000000 42 H 4.293377 0.000000 43 H 4.956612 2.523998 0.000000 44 H 4.460699 5.950999 4.505145 0.000000 45 H 4.540833 7.163700 6.065386 1.773597 0.000000 46 H 3.522784 6.456434 6.094562 4.759349 4.397512 47 H 4.916657 6.927862 6.017695 4.916432 4.842528 48 H 3.562257 5.190492 4.589759 4.422539 4.744046 46 47 48 46 H 0.000000 47 H 1.776282 0.000000 48 H 1.773881 1.773580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328342 0.0737951 0.0661709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9578011497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9034097675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000304 0.000469 -0.000572 Rot= 1.000000 -0.000017 0.000007 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2850 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3105 1636. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090515 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000014014 0.000031890 0.000011686 2 9 0.000006461 -0.000017638 -0.000006399 3 9 0.000001640 0.000002264 0.000004313 4 8 -0.000020047 -0.000013498 0.000001916 5 7 -0.000013268 0.000034912 -0.000022354 6 7 0.000000526 0.000010286 0.000006944 7 7 0.000001365 0.000019440 -0.000009389 8 7 -0.000013734 -0.000001946 0.000015996 9 7 0.000030218 0.000003274 0.000025879 10 6 -0.000001765 -0.000030160 0.000021528 11 6 0.000013674 -0.000003729 -0.000010276 12 6 -0.000008769 -0.000021846 0.000017108 13 6 0.000039264 0.000013846 -0.000021720 14 6 -0.000080786 -0.000050737 -0.000017986 15 6 0.000035103 0.000014474 -0.000005528 16 6 0.000061748 -0.000001460 -0.000022039 17 6 -0.000006708 -0.000013958 -0.000022121 18 6 0.000001927 0.000005812 0.000004770 19 6 -0.000044263 -0.000008850 -0.000035491 20 6 -0.000003633 0.000006861 0.000006586 21 6 -0.000010085 -0.000001104 -0.000008543 22 6 0.000016677 -0.000007981 0.000020510 23 6 0.000001626 0.000013596 0.000008822 24 6 0.000024128 -0.000009917 0.000004164 25 6 0.000002841 0.000002716 -0.000000748 26 6 -0.000017071 0.000011408 0.000022409 27 6 -0.000004840 0.000013178 -0.000011702 28 6 0.000028125 -0.000008940 0.000009080 29 6 -0.000028570 0.000004149 0.000013262 30 6 0.000005793 0.000007541 -0.000023257 31 6 0.000005689 -0.000008558 0.000033301 32 1 -0.000002328 0.000004220 0.000001314 33 1 -0.000013914 -0.000001941 0.000012261 34 1 0.000008665 0.000015353 -0.000006400 35 1 0.000000536 -0.000007871 0.000001247 36 1 0.000001758 -0.000008651 -0.000006024 37 1 0.000001550 -0.000008332 -0.000002873 38 1 -0.000001116 0.000000318 -0.000006514 39 1 -0.000004342 0.000004694 0.000002782 40 1 -0.000004957 0.000001108 0.000003721 41 1 0.000006341 -0.000004747 -0.000003209 42 1 0.000002371 0.000002929 -0.000003556 43 1 0.000005300 -0.000001138 -0.000001196 44 1 0.000002920 -0.000008397 0.000004068 45 1 -0.000003485 0.000014617 -0.000003104 46 1 -0.000006270 -0.000006782 -0.000006259 47 1 -0.000003593 0.000002426 -0.000001952 48 1 0.000001315 0.000006869 0.000004975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080786 RMS 0.000016629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050521 RMS 0.000009540 Search for a local minimum. Step number 10 out of a maximum of 270 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= -4.01D-07 DEPred=-5.10D-07 R= 7.86D-01 Trust test= 7.86D-01 RLast= 7.17D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00325 0.00371 0.00814 0.00974 Eigenvalues --- 0.01137 0.01201 0.01313 0.01609 0.01677 Eigenvalues --- 0.01782 0.01802 0.01894 0.02050 0.02066 Eigenvalues --- 0.02126 0.02133 0.02158 0.02170 0.02173 Eigenvalues --- 0.02181 0.02186 0.02201 0.02204 0.02210 Eigenvalues --- 0.02217 0.02231 0.02235 0.02245 0.02246 Eigenvalues --- 0.02296 0.02368 0.02462 0.02509 0.02541 Eigenvalues --- 0.03004 0.04398 0.04566 0.04901 0.05055 Eigenvalues --- 0.05449 0.05553 0.05626 0.05642 0.05971 Eigenvalues --- 0.06802 0.08187 0.08363 0.09424 0.12603 Eigenvalues --- 0.15632 0.15841 0.15976 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16026 0.16137 0.16307 0.16902 Eigenvalues --- 0.18845 0.19529 0.21346 0.22024 0.22042 Eigenvalues --- 0.22471 0.22887 0.23290 0.23543 0.23758 Eigenvalues --- 0.24046 0.24418 0.24666 0.24969 0.24982 Eigenvalues --- 0.25000 0.25057 0.25213 0.25739 0.25881 Eigenvalues --- 0.26585 0.28125 0.29173 0.30116 0.30615 Eigenvalues --- 0.31124 0.33149 0.33917 0.34443 0.34494 Eigenvalues --- 0.34530 0.34604 0.34743 0.34987 0.35281 Eigenvalues --- 0.35359 0.35389 0.35395 0.35429 0.35433 Eigenvalues --- 0.35645 0.35880 0.35914 0.36059 0.36430 Eigenvalues --- 0.39550 0.40992 0.41527 0.41806 0.42326 Eigenvalues --- 0.42894 0.43492 0.44564 0.45371 0.46090 Eigenvalues --- 0.46555 0.46782 0.46894 0.47094 0.47443 Eigenvalues --- 0.47771 0.47841 0.48931 0.49697 0.52344 Eigenvalues --- 0.52717 0.53740 0.54250 0.56107 0.59672 Eigenvalues --- 0.63903 0.65418 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.28210415D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03262 0.17049 -0.06484 -0.14292 -0.05724 RFO-DIIS coefs: -0.01475 0.03153 0.01933 0.00966 0.01612 Iteration 1 RMS(Cart)= 0.00081572 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28019 0.00002 0.00007 -0.00001 0.00007 3.28026 R2 3.24141 -0.00000 -0.00004 0.00002 -0.00001 3.24140 R3 2.56275 -0.00001 -0.00000 -0.00001 -0.00001 2.56274 R4 2.54290 -0.00000 -0.00002 -0.00001 -0.00003 2.54287 R5 2.65392 -0.00001 -0.00002 -0.00002 -0.00004 2.65389 R6 1.84868 -0.00001 -0.00005 -0.00001 -0.00006 1.84862 R7 2.54935 0.00001 0.00007 -0.00009 -0.00001 2.54933 R8 2.54198 -0.00000 -0.00003 0.00005 0.00002 2.54200 R9 2.72464 0.00001 0.00007 -0.00005 0.00002 2.72466 R10 2.49735 -0.00001 0.00001 -0.00003 -0.00002 2.49733 R11 2.56647 0.00002 0.00002 0.00003 0.00005 2.56653 R12 2.49721 0.00001 0.00010 -0.00011 -0.00001 2.49720 R13 2.46419 0.00001 0.00002 -0.00000 0.00002 2.46421 R14 2.60045 0.00001 0.00003 -0.00002 0.00001 2.60046 R15 2.19810 0.00004 0.00002 0.00001 0.00003 2.19813 R16 2.04389 0.00000 0.00003 -0.00004 -0.00000 2.04388 R17 2.04219 -0.00000 -0.00002 0.00001 -0.00001 2.04218 R18 2.93713 0.00001 0.00016 -0.00010 0.00006 2.93720 R19 2.06097 -0.00001 -0.00005 0.00002 -0.00003 2.06094 R20 2.06204 -0.00001 -0.00005 0.00002 -0.00003 2.06201 R21 2.95342 0.00003 0.00025 -0.00007 0.00017 2.95359 R22 2.87292 -0.00003 0.00010 -0.00015 -0.00005 2.87287 R23 2.89703 -0.00001 -0.00001 -0.00004 -0.00004 2.89699 R24 2.83807 -0.00000 0.00015 -0.00015 -0.00000 2.83806 R25 2.06580 -0.00000 -0.00005 0.00002 -0.00003 2.06577 R26 2.06425 -0.00000 0.00000 -0.00001 -0.00001 2.06423 R27 2.06547 0.00000 -0.00005 0.00004 -0.00001 2.06547 R28 2.06569 -0.00000 0.00003 -0.00004 -0.00001 2.06568 R29 2.59177 -0.00000 -0.00001 0.00001 0.00000 2.59177 R30 2.04284 -0.00000 0.00002 -0.00003 -0.00001 2.04283 R31 2.77191 0.00002 -0.00001 0.00006 0.00005 2.77196 R32 2.70076 -0.00001 -0.00008 0.00003 -0.00005 2.70071 R33 2.65136 0.00000 0.00009 -0.00006 0.00003 2.65139 R34 2.65089 0.00001 0.00012 -0.00008 0.00004 2.65093 R35 2.61885 0.00002 -0.00006 0.00007 0.00002 2.61887 R36 2.05131 -0.00001 -0.00001 -0.00001 -0.00002 2.05129 R37 2.65112 -0.00001 0.00012 -0.00010 0.00002 2.65113 R38 2.05061 -0.00001 0.00001 -0.00002 -0.00001 2.05060 R39 2.64939 -0.00000 0.00007 -0.00005 0.00001 2.64940 R40 2.62036 0.00001 -0.00006 0.00007 0.00001 2.62038 R41 2.05081 -0.00001 0.00003 -0.00004 -0.00001 2.05080 R42 2.04980 -0.00000 -0.00000 -0.00001 -0.00001 2.04978 R43 2.63559 0.00001 0.00004 -0.00002 0.00002 2.63561 R44 2.63930 -0.00003 -0.00002 -0.00003 -0.00005 2.63925 R45 2.62215 -0.00001 0.00004 -0.00005 -0.00001 2.62214 R46 2.04651 0.00001 0.00000 0.00002 0.00002 2.04653 R47 2.62262 0.00002 0.00005 -0.00000 0.00005 2.62267 R48 2.63030 -0.00001 -0.00003 -0.00000 -0.00003 2.63027 R49 2.04968 0.00000 0.00002 0.00000 0.00002 2.04970 R50 2.61994 0.00002 0.00001 0.00002 0.00003 2.61997 R51 2.05023 -0.00000 -0.00000 -0.00001 -0.00001 2.05022 A1 1.56422 -0.00000 0.00009 -0.00011 -0.00001 1.56420 A2 1.85195 0.00000 -0.00024 0.00029 0.00005 1.85200 A3 1.91563 0.00000 -0.00017 0.00019 0.00002 1.91565 A4 2.11105 -0.00002 0.00009 -0.00021 -0.00012 2.11093 A5 2.25235 0.00002 0.00008 0.00000 0.00008 2.25243 A6 1.78591 0.00001 0.00033 -0.00035 -0.00002 1.78589 A7 1.78437 -0.00001 0.00024 -0.00026 -0.00002 1.78435 A8 1.96167 0.00001 -0.00003 0.00003 -0.00000 1.96167 A9 2.01121 -0.00000 -0.00036 0.00038 0.00002 2.01123 A10 2.12123 0.00000 0.00018 -0.00019 -0.00001 2.12122 A11 2.15072 -0.00000 0.00018 -0.00020 -0.00001 2.15071 A12 1.92761 0.00000 -0.00004 0.00004 -0.00000 1.92761 A13 2.14394 -0.00001 -0.00010 -0.00000 -0.00010 2.14384 A14 2.21161 0.00001 0.00013 -0.00003 0.00010 2.21171 A15 1.94256 -0.00002 -0.00010 -0.00001 -0.00011 1.94245 A16 1.90403 0.00001 0.00012 -0.00010 0.00002 1.90405 A17 1.86516 0.00000 0.00011 -0.00005 0.00006 1.86522 A18 1.93430 0.00000 -0.00003 -0.00003 -0.00005 1.93425 A19 1.91777 0.00002 0.00006 0.00010 0.00016 1.91794 A20 1.89824 -0.00001 -0.00016 0.00008 -0.00008 1.89816 A21 1.91719 0.00000 0.00011 -0.00005 0.00007 1.91726 A22 1.93034 -0.00000 0.00005 -0.00005 -0.00000 1.93034 A23 1.87285 0.00000 -0.00002 0.00003 0.00001 1.87285 A24 1.91095 0.00001 0.00006 0.00000 0.00006 1.91102 A25 1.90208 -0.00001 -0.00013 -0.00003 -0.00017 1.90191 A26 1.92995 -0.00000 -0.00008 0.00010 0.00002 1.92997 A27 1.93936 -0.00001 -0.00013 0.00006 -0.00007 1.93929 A28 1.91454 -0.00002 0.00020 -0.00032 -0.00013 1.91441 A29 1.88993 0.00001 0.00003 0.00002 0.00005 1.88998 A30 1.91392 0.00003 0.00021 0.00006 0.00027 1.91419 A31 1.90973 -0.00001 -0.00017 0.00011 -0.00006 1.90967 A32 1.89570 -0.00001 -0.00015 0.00007 -0.00008 1.89562 A33 1.92055 0.00002 0.00002 0.00013 0.00016 1.92071 A34 1.92957 -0.00001 -0.00008 -0.00000 -0.00008 1.92948 A35 1.92827 -0.00002 0.00001 -0.00011 -0.00010 1.92816 A36 1.89793 -0.00000 0.00003 -0.00001 0.00002 1.89794 A37 1.89402 0.00000 0.00003 0.00001 0.00003 1.89405 A38 1.89272 0.00001 -0.00001 -0.00001 -0.00002 1.89270 A39 1.98184 -0.00001 -0.00007 0.00007 -0.00001 1.98183 A40 2.15494 -0.00004 -0.00005 -0.00012 -0.00017 2.15476 A41 2.14641 0.00005 0.00012 0.00006 0.00018 2.14659 A42 1.92646 0.00001 -0.00011 0.00013 0.00003 1.92649 A43 2.10868 -0.00000 0.00006 -0.00005 0.00001 2.10869 A44 2.24772 -0.00001 0.00005 -0.00008 -0.00003 2.24769 A45 1.99048 -0.00001 0.00012 -0.00012 -0.00001 1.99047 A46 2.08363 0.00001 -0.00007 0.00008 0.00001 2.08364 A47 2.20901 0.00000 -0.00005 0.00004 -0.00001 2.20900 A48 2.11575 0.00001 -0.00002 0.00005 0.00003 2.11577 A49 2.08940 -0.00000 -0.00006 0.00004 -0.00001 2.08939 A50 2.07804 -0.00001 0.00008 -0.00010 -0.00001 2.07802 A51 2.10703 0.00000 -0.00005 0.00006 0.00001 2.10704 A52 2.09758 -0.00000 0.00008 -0.00007 0.00001 2.09759 A53 2.07840 -0.00000 -0.00003 0.00001 -0.00002 2.07838 A54 2.08887 -0.00000 -0.00006 0.00004 -0.00002 2.08885 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-1.03321 D44 1.03288 -0.00001 -0.00002 -0.00003 -0.00005 1.03283 D45 1.03469 -0.00001 -0.00012 0.00014 0.00002 1.03471 D46 -3.12932 0.00001 0.00020 0.00003 0.00023 -3.12908 D47 -1.06315 0.00000 0.00015 -0.00005 0.00010 -1.06305 D48 -0.03532 -0.00000 -0.00018 -0.00021 -0.00040 -0.03572 D49 -3.13732 -0.00001 -0.00048 0.00010 -0.00038 -3.13770 D50 2.03981 -0.00001 -0.00013 -0.00027 -0.00040 2.03941 D51 -1.06218 -0.00001 -0.00043 0.00004 -0.00039 -1.06256 D52 -2.14203 -0.00000 -0.00018 -0.00023 -0.00041 -2.14245 D53 1.03916 -0.00000 -0.00048 0.00009 -0.00040 1.03876 D54 1.00432 -0.00000 0.00041 0.00013 0.00054 1.00486 D55 3.10111 0.00000 0.00042 0.00020 0.00061 3.10172 D56 -1.08679 -0.00000 0.00036 0.00011 0.00047 -1.08632 D57 -1.11522 0.00001 0.00011 0.00046 0.00056 -1.11466 D58 0.98157 0.00001 0.00011 0.00053 0.00063 0.98220 D59 3.07686 0.00000 0.00005 0.00044 0.00049 3.07734 D60 3.09038 -0.00000 0.00026 0.00026 0.00053 3.09090 D61 -1.09602 0.00000 0.00026 0.00033 0.00060 -1.09542 D62 0.99928 -0.00001 0.00020 0.00024 0.00045 0.99972 D63 2.33948 -0.00000 -0.00068 0.00001 -0.00066 2.33881 D64 -0.80366 -0.00000 -0.00039 -0.00017 -0.00055 -0.80421 D65 -1.80931 -0.00001 -0.00057 -0.00008 -0.00065 -1.80997 D66 1.33074 -0.00001 -0.00028 -0.00027 -0.00054 1.33019 D67 0.27689 -0.00000 -0.00074 0.00013 -0.00061 0.27628 D68 -2.86625 0.00000 -0.00045 -0.00005 -0.00050 -2.86674 D69 -0.01390 -0.00001 -0.00015 -0.00007 -0.00022 -0.01412 D70 3.14020 -0.00001 -0.00007 -0.00012 -0.00020 3.14001 D71 3.10025 -0.00000 -0.00009 -0.00001 -0.00010 3.10015 D72 -0.02883 -0.00000 -0.00001 -0.00007 -0.00008 -0.02891 D73 2.85334 0.00001 0.00011 0.00032 0.00043 2.85377 D74 -0.28630 0.00001 0.00013 0.00031 0.00044 -0.28586 D75 -0.30137 0.00000 0.00003 0.00038 0.00041 -0.30096 D76 2.84218 0.00000 0.00004 0.00037 0.00041 2.84259 D77 3.13223 0.00000 -0.00002 0.00008 0.00006 3.13229 D78 -0.02960 0.00000 0.00005 0.00005 0.00009 -0.02951 D79 -0.01130 0.00000 -0.00004 0.00009 0.00006 -0.01125 D80 3.11005 0.00000 0.00003 0.00006 0.00009 3.11013 D81 -3.13566 -0.00000 0.00001 -0.00005 -0.00004 -3.13570 D82 -0.00243 -0.00000 -0.00002 -0.00003 -0.00005 -0.00247 D83 0.00785 -0.00000 0.00002 -0.00006 -0.00004 0.00781 D84 3.14108 -0.00000 -0.00000 -0.00004 -0.00004 3.14104 D85 0.00695 -0.00000 0.00003 -0.00007 -0.00004 0.00691 D86 3.13835 -0.00000 0.00006 -0.00007 -0.00001 3.13834 D87 -3.11462 -0.00000 -0.00004 -0.00003 -0.00008 -3.11470 D88 0.01678 -0.00000 -0.00001 -0.00003 -0.00004 0.01674 D89 3.13890 0.00000 0.00004 0.00000 0.00004 3.13894 D90 0.00096 0.00000 -0.00001 0.00002 0.00001 0.00097 D91 0.00744 0.00000 0.00001 -0.00000 0.00001 0.00744 D92 -3.13050 -0.00000 -0.00004 0.00002 -0.00002 -3.13052 D93 3.14089 -0.00000 -0.00006 0.00003 -0.00003 3.14087 D94 0.00288 -0.00000 -0.00001 -0.00000 -0.00001 0.00287 D95 -0.00436 0.00000 -0.00001 0.00002 0.00000 -0.00436 D96 3.14082 0.00000 0.00003 -0.00002 0.00002 3.14083 D97 -0.00011 0.00000 0.00001 0.00001 0.00001 -0.00010 D98 -3.13329 0.00000 0.00003 -0.00001 0.00001 -3.13327 D99 3.13788 0.00000 -0.00004 0.00004 -0.00000 3.13788 D100 0.00470 0.00000 -0.00002 0.00002 0.00000 0.00470 D101 -3.10326 0.00000 -0.00012 0.00018 0.00006 -3.10320 D102 0.03130 0.00000 -0.00010 0.00021 0.00011 0.03141 D103 0.00075 0.00000 0.00016 -0.00012 0.00005 0.00079 D104 3.13531 0.00000 0.00018 -0.00009 0.00009 3.13541 D105 -0.02824 -0.00001 0.00016 -0.00035 -0.00019 -0.02843 D106 3.10187 -0.00000 0.00006 -0.00010 -0.00003 3.10183 D107 -3.13139 -0.00001 -0.00013 -0.00004 -0.00018 -3.13157 D108 -0.00128 -0.00000 -0.00023 0.00021 -0.00002 -0.00130 D109 3.13961 -0.00000 -0.00008 0.00008 -0.00000 3.13961 D110 0.00040 -0.00000 0.00001 -0.00008 -0.00007 0.00033 D111 0.00510 -0.00000 -0.00010 0.00005 -0.00005 0.00505 D112 -3.13410 -0.00000 -0.00001 -0.00011 -0.00012 -3.13422 D113 -3.14025 -0.00000 -0.00004 0.00003 -0.00001 -3.14026 D114 0.00056 -0.00000 0.00006 -0.00009 -0.00003 0.00053 D115 -0.00106 0.00000 -0.00012 0.00018 0.00006 -0.00100 D116 3.13975 0.00000 -0.00003 0.00007 0.00004 3.13979 D117 0.00053 -0.00000 0.00006 -0.00009 -0.00003 0.00050 D118 3.14122 0.00000 0.00008 -0.00009 -0.00001 3.14121 D119 -3.14027 -0.00000 -0.00003 0.00003 -0.00001 -3.14027 D120 0.00042 0.00000 -0.00001 0.00003 0.00002 0.00043 D121 3.13093 0.00001 0.00003 0.00014 0.00017 3.13110 D122 0.00064 0.00000 0.00012 -0.00011 0.00001 0.00065 D123 -0.00978 0.00001 0.00001 0.00014 0.00015 -0.00963 D124 -3.14006 -0.00000 0.00010 -0.00011 -0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005048 0.000006 NO RMS Displacement 0.000816 0.000004 NO Predicted change in Energy=-1.122499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995960 7.980472 6.702204 2 9 0 -2.020773 10.794928 2.825105 3 9 0 2.456002 9.485813 0.047726 4 8 0 1.049184 8.394841 4.499590 5 7 0 1.085134 11.153623 5.099552 6 7 0 2.101874 10.867999 5.938953 7 7 0 2.714765 12.472693 4.465622 8 7 0 -0.528591 7.361660 6.475161 9 7 0 3.815180 4.271781 11.916700 10 6 0 3.051667 11.685873 5.520124 11 6 0 1.468865 12.102606 4.226822 12 6 0 -0.144961 10.402684 5.142359 13 6 0 -0.085113 9.167220 4.201144 14 6 0 -1.387454 8.319628 4.369617 15 6 0 -1.374291 7.097238 3.444557 16 6 0 -1.518694 7.872030 5.797185 17 6 0 -2.201629 7.295131 8.059225 18 6 0 -0.887732 7.036257 7.763102 19 6 0 3.016878 4.742928 11.214011 20 6 0 0.112651 6.453473 8.663810 21 6 0 -0.089104 6.421799 10.051920 22 6 0 0.858076 5.858764 10.892400 23 6 0 2.035654 5.321706 10.351050 24 6 0 2.253140 5.355791 8.966437 25 6 0 1.296497 5.918077 8.134904 26 6 0 0.058796 9.646137 2.765488 27 6 0 1.199272 9.328073 2.028361 28 6 0 1.344069 9.807003 0.734134 29 6 0 0.385447 10.605672 0.126421 30 6 0 -0.757754 10.929531 0.851354 31 6 0 -0.900130 10.449204 2.144104 32 1 0 4.020918 11.719562 5.998899 33 1 0 0.816766 12.488003 3.456049 34 1 0 0.858312 7.949232 5.349280 35 1 0 -2.243383 8.953135 4.122531 36 1 0 -2.739743 7.101897 8.976664 37 1 0 -0.985075 6.857107 10.483255 38 1 0 0.698626 5.839465 11.965579 39 1 0 3.165817 4.939816 8.552047 40 1 0 1.456291 5.940042 7.062264 41 1 0 1.970148 8.712414 2.475073 42 1 0 0.533458 10.963321 -0.886818 43 1 0 -1.539878 11.550458 0.427321 44 1 0 -0.972787 11.058190 4.869546 45 1 0 -0.281128 10.076624 6.174731 46 1 0 -0.494144 6.483105 3.648032 47 1 0 -2.269732 6.489734 3.598725 48 1 0 -1.344786 7.410272 2.397643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889176 0.000000 3 F 8.733385 5.428548 0.000000 4 O 4.624543 4.241339 4.794628 0.000000 5 N 5.412274 3.866320 5.493798 2.823495 0.000000 6 N 5.908323 5.166973 6.061551 3.049005 1.349050 7 N 7.602285 5.285028 5.339121 4.405019 2.190323 8 N 2.553896 5.228465 7.398091 2.731248 4.344582 9 N 9.345426 12.620099 13.034801 8.925461 10.064114 10 C 7.190348 5.812621 5.928087 3.985262 2.080246 11 C 6.561568 3.981508 5.028607 3.741398 1.345168 12 C 4.053199 3.007024 5.793181 2.422926 1.441830 13 C 4.017051 2.879183 4.879514 1.404376 2.474350 14 C 2.853643 2.985585 5.900075 2.441262 3.831191 15 C 3.744619 3.804546 5.649327 2.944504 5.024145 16 C 1.735838 4.198652 7.173478 2.924223 4.246818 17 C 1.715273 6.298991 9.522433 4.944506 5.869448 18 C 2.541982 6.308344 8.758306 4.030869 5.285773 19 C 8.184884 11.505580 12.144771 7.892511 9.067262 20 C 3.980337 7.582229 9.429914 4.689000 5.978383 21 C 4.701050 8.665013 10.767992 6.001413 6.949456 22 C 6.075605 9.886088 11.546247 6.880132 7.851380 23 C 6.760196 10.151384 11.120925 6.682578 7.905249 24 C 6.290370 9.250216 9.830648 5.535165 7.066250 25 C 4.973056 7.936115 8.914911 4.405795 6.055491 26 C 5.253923 2.376528 3.627469 2.356634 2.962049 27 C 6.423457 3.627004 2.350993 2.645831 3.574615 28 C 7.601969 4.082930 1.345628 4.032347 4.575731 29 C 7.846433 3.620582 2.355308 4.944991 5.051915 30 C 6.923796 2.347132 3.613636 4.795759 4.636123 31 C 5.591370 1.356144 4.072659 3.683552 3.629346 32 H 7.981980 6.886940 6.546377 4.704561 3.122169 33 H 6.737376 3.363960 4.828758 4.230482 2.133939 34 H 4.084947 4.770595 5.746318 0.978249 3.222101 35 H 2.857823 2.263862 6.242757 3.360784 4.108010 36 H 2.451675 7.210899 10.602111 6.005985 6.788089 37 H 4.427410 8.673313 11.298291 6.504389 7.192361 38 H 6.777684 10.747093 12.586479 7.898976 8.690914 39 H 7.115828 9.694375 9.669199 5.730596 7.406778 40 H 4.910758 7.322118 7.923109 3.571984 5.583137 41 H 6.562515 4.515179 2.593494 2.246708 3.691970 42 H 8.885237 4.508972 2.598572 5.989697 6.014748 43 H 7.364722 2.559581 4.513747 5.765808 5.373817 44 H 4.113906 2.312428 6.122002 3.364323 2.072932 45 H 3.470215 3.842177 6.736553 2.721071 2.045143 46 H 4.222458 4.647539 5.539117 2.600336 5.139529 47 H 3.518705 4.381228 6.627115 3.931437 5.937968 48 H 4.645508 3.477869 4.927065 3.334465 5.217039 6 7 8 9 10 6 N 0.000000 7 N 2.263047 0.000000 8 N 4.416026 6.378109 0.000000 9 N 9.065262 11.134830 7.617483 0.000000 10 C 1.321530 1.358147 5.694661 9.821807 0.000000 11 C 2.203712 1.321461 5.614395 11.223246 2.086039 12 C 2.428857 3.594572 3.342359 9.958031 3.465214 13 C 3.270404 4.339979 2.937324 9.935160 4.233522 14 C 4.597002 5.838268 2.467522 10.020526 5.688679 15 C 5.703014 6.830701 3.157481 10.329134 6.704674 16 C 4.701536 6.392287 1.304006 8.880341 5.959057 17 C 5.981728 7.993251 2.304938 7.760332 7.302243 18 C 5.191100 7.307955 1.376104 6.856536 6.493746 19 C 8.135107 10.265539 6.471847 1.163201 8.979200 20 C 5.556068 7.786321 2.454827 5.389787 6.774849 21 C 6.440930 8.699525 3.724204 4.831503 7.623129 22 C 7.153748 9.407169 4.867601 3.508871 8.223648 23 C 7.087479 9.286338 5.075360 2.592357 8.054362 24 C 6.290706 8.433311 4.238867 3.509857 7.251527 25 C 5.474721 7.644483 2.858255 4.832809 6.571542 26 C 3.967114 4.234861 4.396081 11.257833 4.550364 27 C 4.298697 4.257417 5.160070 11.410009 4.602499 28 C 5.365643 4.786305 6.515056 12.719861 5.417725 29 C 6.066339 5.266892 7.187877 13.816364 6.112904 30 C 5.836516 5.244299 6.664039 13.699607 6.072985 31 C 4.856779 4.748834 5.331888 12.485926 5.342617 32 H 2.100352 2.150391 6.317924 9.514837 1.081576 33 H 3.231211 2.149854 6.099542 12.168788 3.146204 34 H 3.226975 4.968800 1.880518 8.086886 4.336183 35 H 5.084030 6.090012 3.317856 10.925673 6.120350 36 H 6.844887 8.885191 3.348759 7.721425 8.154810 37 H 6.801999 9.024163 4.065436 5.637475 8.015293 38 H 7.973424 10.213417 5.828193 3.488973 9.014498 39 H 6.565333 8.581758 4.881335 3.491251 7.396950 40 H 5.095426 7.141557 2.511065 5.649159 6.159382 41 H 4.081956 4.319310 4.906011 10.595645 4.391295 42 H 7.004296 5.973685 8.264300 14.814739 6.921876 43 H 6.641249 5.938045 7.425974 14.617168 6.858372 44 H 3.260881 3.970140 4.054583 10.892307 4.124738 45 H 2.522017 4.199712 2.742722 9.134886 3.758419 46 H 5.587032 6.844028 2.960693 9.582855 6.568584 47 H 6.614893 7.835338 3.473573 10.542020 7.681726 48 H 6.031270 6.810624 4.158689 11.273324 6.881820 11 12 13 14 15 11 C 0.000000 12 C 2.516421 0.000000 13 C 3.321445 1.554297 0.000000 14 C 4.742349 2.545593 1.562974 0.000000 15 C 5.809405 3.914046 2.553278 1.533019 0.000000 16 C 5.411961 2.952990 2.505996 1.501839 2.481132 17 C 7.160422 4.732322 4.782169 3.914802 4.692420 18 C 6.612618 4.330454 4.227617 3.662309 4.346296 19 C 10.265574 8.882287 8.853079 8.890256 9.229819 20 C 7.310190 5.297475 5.226750 4.916598 5.464982 21 C 8.284359 6.320946 6.462888 6.129929 6.764995 22 C 9.153609 7.397044 7.523854 7.324272 7.873223 23 C 9.154672 7.596175 7.556915 7.515500 7.904422 24 C 8.282424 6.770937 6.534709 6.570313 6.832426 25 C 7.317870 5.580755 5.285853 5.210415 5.524751 26 C 3.187167 2.502678 1.520257 2.534659 3.001959 27 C 3.550204 3.557912 2.529132 3.631748 3.688558 28 C 4.181416 4.690895 3.804214 4.784375 4.698798 29 C 4.497543 5.047987 4.346716 5.135552 5.139632 30 C 4.210430 4.366441 3.844383 4.425640 4.668114 31 C 3.561403 3.092245 2.557177 3.118571 3.626525 32 H 3.130488 4.452232 5.158087 6.592768 7.549756 33 H 1.080673 2.849055 3.520817 4.802972 5.819039 34 H 4.345481 2.658722 1.921396 2.477983 3.055876 35 H 4.869377 2.746747 2.170286 1.093159 2.158546 36 H 8.079633 5.685946 5.841079 4.953426 5.698130 37 H 8.525258 6.465452 6.753626 6.299003 7.053539 38 H 9.985418 8.251724 8.483787 8.258425 8.859278 39 H 8.537727 7.240867 6.882575 7.046143 7.166136 40 H 6.783590 5.115195 4.580023 4.582540 4.736993 41 H 3.848807 3.800673 2.722181 3.875187 3.838485 42 H 5.321867 6.093074 5.431020 6.189437 6.111213 43 H 4.877869 5.049234 4.694455 5.099332 5.381663 44 H 2.732318 1.090601 2.193284 2.814534 4.228586 45 H 3.310805 1.091169 2.181853 2.751260 4.186358 46 H 5.980568 4.209280 2.770869 2.165988 1.092346 47 H 6.773178 4.712604 3.507763 2.172832 1.092997 48 H 5.768927 4.234097 2.815361 2.171965 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.432290 0.000000 18 C 2.227433 1.371506 0.000000 19 C 7.726881 6.610540 5.693339 0.000000 20 C 3.590421 2.535705 1.466860 4.226586 0.000000 21 C 4.716955 3.032541 2.500810 3.717013 1.403053 22 C 5.971891 4.410422 3.771848 2.451317 2.424036 23 C 6.314683 5.205904 4.264194 1.429156 2.797431 24 C 5.531938 4.942574 3.759928 2.451629 2.424496 25 C 4.148272 3.760171 2.481818 3.717740 1.402812 26 C 3.850600 6.217748 5.716952 10.206333 6.707175 27 C 4.869439 7.215975 6.518839 10.426093 7.312540 28 C 6.129765 8.516950 7.878094 11.758868 8.697259 29 C 6.576939 8.976749 8.525292 12.815258 9.497483 30 C 5.864178 8.200429 7.933898 12.645416 9.045836 31 C 4.513253 6.828670 6.574306 11.409109 7.713505 32 H 6.747702 7.908262 7.010035 8.768062 7.078699 33 H 5.678248 7.567420 7.153849 11.180906 8.002006 34 H 2.420069 4.139430 3.115884 7.023878 3.712063 35 H 2.120950 4.271800 4.331970 9.781885 5.694068 36 H 3.491869 1.081019 2.215171 6.611290 2.941850 37 H 4.824320 2.747324 2.727783 4.584690 2.162938 38 H 6.862719 5.078391 4.648619 2.672366 3.409114 39 H 6.175094 5.882164 4.631281 2.673387 3.409615 40 H 3.766104 4.026236 2.680916 4.594074 2.152656 41 H 4.890265 7.113028 6.240211 9.655128 6.844967 42 H 7.644823 10.048284 9.605350 13.830789 10.570256 43 H 6.508972 8.763085 8.638112 13.544710 9.825978 44 H 3.363056 5.083770 4.955386 9.800622 6.064489 45 H 2.556236 3.869927 3.483492 8.044843 4.413365 46 H 2.756388 4.799324 4.170695 8.520536 5.052436 47 H 2.703336 4.533140 4.421612 9.433565 5.597512 48 H 3.435164 5.727211 5.397865 10.191525 6.504186 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411282 1.402919 0.000000 24 C 2.792982 2.430745 1.402004 0.000000 25 C 2.418383 2.792762 2.411082 1.386643 0.000000 26 C 7.969336 9.001652 8.952621 7.853278 6.652891 27 C 8.630402 9.524899 9.274570 8.063904 6.994812 28 C 10.016722 10.909407 10.633967 9.402687 8.360467 29 C 10.781722 11.775518 11.626974 10.449661 9.324128 30 C 10.267285 11.364250 11.379589 10.294980 9.076602 31 C 8.911302 10.034745 10.112568 9.079108 7.825980 32 H 7.834893 8.264313 7.988432 7.240780 6.755902 33 H 9.006939 9.962321 10.019109 9.126664 8.079960 34 H 5.034428 5.924208 5.771285 4.664258 3.475241 35 H 6.797516 8.063827 8.384025 7.524827 6.151541 36 H 2.940170 4.261423 5.278488 5.289411 4.289665 37 H 1.085498 2.135718 3.391126 3.878237 3.406185 38 H 2.149820 1.085132 2.159264 3.412522 3.877848 39 H 3.878196 3.412827 2.158592 1.085234 2.150665 40 H 3.399761 3.877423 3.396191 2.145272 1.084699 41 H 8.179000 8.957199 8.575092 7.313331 6.347899 42 H 11.860396 12.841801 12.663889 11.466836 10.364757 43 H 11.001854 12.151684 12.249986 11.210592 9.958693 44 H 7.009566 8.164610 8.485567 7.727126 6.498690 45 H 5.331717 6.429971 6.739315 6.041721 4.860524 46 H 6.416977 7.395889 7.258042 6.091292 4.863915 47 H 6.812010 7.961093 8.092869 7.110171 5.798422 48 H 7.819321 8.911828 8.890791 7.766275 6.489930 26 27 28 29 30 26 C 0.000000 27 C 1.394707 0.000000 28 C 2.409192 1.387575 0.000000 29 C 2.827028 2.431450 1.387855 0.000000 30 C 2.444946 2.789259 2.385680 1.391877 0.000000 31 C 1.396630 2.382818 2.727062 2.397548 1.386430 32 H 5.518373 5.426424 6.208152 6.995956 7.068031 33 H 3.021191 3.488519 3.856764 3.849107 3.419413 34 H 3.192913 3.611919 4.998685 5.878651 5.632512 35 H 2.760770 4.046975 5.008008 5.060685 4.100468 36 H 7.272117 8.291599 9.588244 10.018485 9.197810 37 H 8.272380 9.075366 10.448548 11.099283 10.459915 38 H 9.977064 10.543687 11.929096 12.766381 12.310801 39 H 8.080056 8.104479 9.387654 10.527277 10.515311 40 H 5.843836 6.073302 7.416955 8.427380 8.268760 41 H 2.146962 1.082976 2.149644 3.407619 3.872146 42 H 3.911473 3.408169 2.149801 1.084654 2.165552 43 H 3.413096 3.873663 3.383920 2.165650 1.084930 44 H 2.735894 3.972842 4.902543 4.954474 4.025998 45 H 3.453087 4.465904 5.684546 6.107886 5.412298 46 H 3.330074 3.685761 4.787288 5.492812 5.259429 47 H 4.009888 4.749337 5.680644 6.003984 5.435616 48 H 2.665416 3.207266 3.967558 4.285176 3.888547 31 32 33 34 35 31 C 0.000000 32 H 6.378869 0.000000 33 H 2.970797 4.162112 0.000000 34 H 4.428898 4.963816 4.917977 0.000000 35 H 2.820767 7.100376 4.722712 3.483281 0.000000 36 H 7.827676 8.711856 8.493296 5.178985 5.218817 37 H 9.080298 8.295352 9.183422 5.563138 6.814358 38 H 10.966636 9.011905 10.799496 6.946368 8.936653 39 H 9.378007 7.294842 9.405443 4.963757 8.061438 40 H 7.076268 6.411778 7.502638 2.707164 5.604315 41 H 3.371124 5.066157 4.067883 3.174853 4.530553 42 H 3.392047 7.755474 4.611443 6.933916 6.070032 43 H 2.137611 7.873597 3.950437 6.553306 4.571169 44 H 2.793596 5.162357 2.691623 3.639875 2.569768 45 H 4.094867 4.608444 3.796229 2.550587 3.053555 46 H 4.261052 7.302933 6.149320 2.621623 3.063663 47 H 4.434990 8.525503 6.747300 3.870301 2.518612 48 H 3.081738 7.767226 5.619242 3.722402 2.482568 36 37 38 39 40 36 H 0.000000 37 H 2.325640 0.000000 38 H 4.727551 2.463276 0.000000 39 H 6.303216 4.963413 4.306809 0.000000 40 H 4.756211 4.301680 4.962527 2.478383 0.000000 41 H 8.188255 8.735358 9.997016 7.252016 5.384461 42 H 11.086601 12.183821 13.837099 11.502352 9.448432 43 H 9.711880 11.111127 13.067431 11.482827 9.191097 44 H 5.970160 7.011632 8.965624 8.253688 6.074856 45 H 4.769131 5.424408 7.242055 6.627206 4.573582 46 H 5.815491 6.863029 8.427252 6.310818 3.969395 47 H 5.433036 7.012992 8.901587 7.515506 5.116788 48 H 6.732349 8.112491 9.909005 8.020311 5.636160 41 42 43 44 45 41 H 0.000000 42 H 4.293364 0.000000 43 H 4.956618 2.523968 0.000000 44 H 4.460609 5.950924 4.505250 0.000000 45 H 4.540571 7.163468 6.065423 1.773520 0.000000 46 H 3.523973 6.457025 6.094637 4.759475 4.398064 47 H 4.917264 6.927551 6.016761 4.916080 4.843153 48 H 3.562353 5.190341 4.589266 4.422216 4.744175 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773895 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328774 0.0737852 0.0661627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9480867091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8936926417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000358 0.000089 0.000054 Rot= 1.000000 0.000001 -0.000003 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2260 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2093 283. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090523 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000007665 0.000005099 0.000004945 2 9 0.000006543 0.000003404 -0.000006411 3 9 0.000004317 0.000003289 -0.000000355 4 8 -0.000018782 -0.000008248 0.000007009 5 7 -0.000028726 0.000030413 0.000005377 6 7 0.000015021 0.000002975 -0.000013058 7 7 0.000002953 0.000000014 0.000001040 8 7 -0.000012425 0.000011199 -0.000008645 9 7 -0.000016540 -0.000021916 0.000000683 10 6 0.000005045 -0.000001728 0.000023161 11 6 0.000001601 -0.000013266 0.000002381 12 6 -0.000000459 -0.000025486 -0.000010276 13 6 -0.000001257 0.000017411 -0.000014040 14 6 -0.000013487 -0.000021332 0.000001123 15 6 0.000018128 0.000010082 0.000008598 16 6 0.000047460 -0.000013470 -0.000011562 17 6 -0.000005221 0.000000158 -0.000010515 18 6 0.000006507 -0.000005479 0.000004715 19 6 0.000036519 0.000045538 0.000004564 20 6 0.000002254 0.000000217 0.000001173 21 6 0.000000560 -0.000000887 -0.000018186 22 6 0.000012097 -0.000009891 -0.000004903 23 6 -0.000023643 -0.000015750 0.000002864 24 6 0.000000671 -0.000003700 0.000008007 25 6 -0.000008654 0.000011143 0.000007339 26 6 -0.000005972 -0.000007182 0.000003862 27 6 0.000002873 0.000005960 -0.000002447 28 6 -0.000003044 -0.000001036 0.000014201 29 6 0.000002054 0.000002497 -0.000000314 30 6 0.000004735 0.000001349 -0.000006677 31 6 -0.000010420 -0.000007799 0.000014528 32 1 -0.000000591 0.000006261 0.000001519 33 1 -0.000006489 0.000003910 0.000003447 34 1 0.000000855 0.000002461 -0.000003071 35 1 0.000001377 -0.000001767 -0.000000472 36 1 0.000000086 -0.000003479 -0.000002340 37 1 -0.000002191 -0.000003120 -0.000001009 38 1 0.000000435 -0.000002456 -0.000002611 39 1 -0.000001856 0.000002029 0.000003870 40 1 -0.000001875 0.000002189 -0.000000980 41 1 0.000002861 0.000001250 -0.000001561 42 1 0.000000950 0.000001827 0.000001154 43 1 0.000001160 -0.000000713 -0.000001392 44 1 -0.000007549 0.000002573 -0.000005917 45 1 0.000001958 0.000000200 0.000003914 46 1 -0.000001429 -0.000001051 -0.000002508 47 1 -0.000003287 -0.000006019 -0.000002024 48 1 0.000002545 0.000002327 0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047460 RMS 0.000010667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050466 RMS 0.000006757 Search for a local minimum. Step number 11 out of a maximum of 270 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= -7.68D-08 DEPred=-1.12D-07 R= 6.84D-01 Trust test= 6.84D-01 RLast= 3.51D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00294 0.00359 0.00805 0.00953 Eigenvalues --- 0.01116 0.01163 0.01311 0.01620 0.01645 Eigenvalues --- 0.01802 0.01879 0.02021 0.02050 0.02067 Eigenvalues --- 0.02125 0.02136 0.02165 0.02170 0.02172 Eigenvalues --- 0.02180 0.02196 0.02201 0.02204 0.02217 Eigenvalues --- 0.02225 0.02232 0.02243 0.02246 0.02266 Eigenvalues --- 0.02367 0.02449 0.02493 0.02537 0.02784 Eigenvalues --- 0.03423 0.04519 0.04728 0.04896 0.05133 Eigenvalues --- 0.05447 0.05573 0.05638 0.05718 0.06006 Eigenvalues --- 0.06839 0.08405 0.08471 0.09406 0.12395 Eigenvalues --- 0.14684 0.15687 0.15973 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16014 0.16026 0.16130 0.16295 0.16575 Eigenvalues --- 0.18783 0.19336 0.20845 0.22026 0.22415 Eigenvalues --- 0.22525 0.22876 0.23262 0.23527 0.23710 Eigenvalues --- 0.24421 0.24473 0.24709 0.24975 0.24983 Eigenvalues --- 0.25006 0.25124 0.25324 0.25878 0.26125 Eigenvalues --- 0.26582 0.28173 0.29136 0.30113 0.30549 Eigenvalues --- 0.31220 0.33105 0.34007 0.34432 0.34503 Eigenvalues --- 0.34538 0.34615 0.34795 0.35051 0.35274 Eigenvalues --- 0.35359 0.35386 0.35406 0.35429 0.35446 Eigenvalues --- 0.35639 0.35883 0.35922 0.36064 0.36475 Eigenvalues --- 0.39365 0.41058 0.41476 0.41701 0.42327 Eigenvalues --- 0.42991 0.43533 0.44575 0.45372 0.46277 Eigenvalues --- 0.46560 0.46792 0.46932 0.47162 0.47343 Eigenvalues --- 0.47795 0.47838 0.49273 0.49911 0.52286 Eigenvalues --- 0.52828 0.53674 0.54196 0.56160 0.59790 Eigenvalues --- 0.64012 0.66131 1.25806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.31116918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03537 0.26645 -0.20688 -0.08040 -0.10688 RFO-DIIS coefs: 0.04748 0.04774 -0.00701 -0.00080 0.00493 Iteration 1 RMS(Cart)= 0.00043560 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28026 0.00001 0.00006 -0.00001 0.00005 3.28031 R2 3.24140 -0.00001 -0.00003 0.00002 -0.00001 3.24138 R3 2.56274 -0.00001 -0.00001 0.00000 -0.00001 2.56273 R4 2.54287 0.00000 -0.00002 -0.00000 -0.00002 2.54285 R5 2.65389 -0.00001 0.00002 -0.00006 -0.00004 2.65385 R6 1.84862 -0.00000 -0.00005 0.00002 -0.00003 1.84859 R7 2.54933 0.00002 -0.00004 0.00005 0.00002 2.54935 R8 2.54200 -0.00001 0.00004 -0.00004 0.00000 2.54200 R9 2.72466 0.00001 0.00006 -0.00004 0.00002 2.72468 R10 2.49733 -0.00001 -0.00001 -0.00000 -0.00001 2.49731 R11 2.56653 0.00000 0.00004 -0.00002 0.00002 2.56655 R12 2.49720 0.00001 -0.00003 0.00004 0.00000 2.49720 R13 2.46421 -0.00002 0.00001 -0.00002 -0.00001 2.46421 R14 2.60046 0.00000 0.00000 0.00001 0.00001 2.60047 R15 2.19813 -0.00000 0.00003 -0.00002 0.00001 2.19814 R16 2.04388 0.00000 -0.00001 0.00001 0.00000 2.04388 R17 2.04218 0.00000 -0.00002 0.00002 -0.00000 2.04218 R18 2.93720 -0.00000 0.00011 -0.00009 0.00002 2.93722 R19 2.06094 0.00001 -0.00004 0.00004 -0.00000 2.06094 R20 2.06201 0.00000 -0.00004 0.00003 -0.00001 2.06200 R21 2.95359 -0.00002 0.00016 -0.00012 0.00004 2.95364 R22 2.87287 -0.00001 0.00005 -0.00009 -0.00004 2.87283 R23 2.89699 -0.00001 0.00000 -0.00005 -0.00004 2.89694 R24 2.83806 -0.00002 -0.00001 -0.00002 -0.00002 2.83804 R25 2.06577 -0.00000 -0.00005 0.00004 -0.00001 2.06576 R26 2.06423 -0.00000 0.00000 -0.00001 -0.00001 2.06422 R27 2.06547 0.00001 -0.00003 0.00004 0.00001 2.06547 R28 2.06568 -0.00000 0.00001 -0.00001 -0.00000 2.06568 R29 2.59177 0.00000 0.00001 -0.00001 0.00000 2.59177 R30 2.04283 -0.00000 0.00001 -0.00001 -0.00000 2.04283 R31 2.77196 -0.00000 0.00002 -0.00000 0.00002 2.77198 R32 2.70071 0.00001 -0.00006 0.00005 -0.00001 2.70070 R33 2.65139 -0.00001 0.00006 -0.00006 -0.00001 2.65138 R34 2.65093 -0.00001 0.00008 -0.00008 -0.00000 2.65093 R35 2.61887 0.00001 -0.00002 0.00003 0.00002 2.61888 R36 2.05129 0.00000 -0.00001 0.00001 -0.00001 2.05129 R37 2.65113 -0.00002 0.00007 -0.00008 -0.00001 2.65112 R38 2.05060 -0.00000 0.00000 -0.00001 -0.00001 2.05059 R39 2.64940 -0.00001 0.00004 -0.00005 -0.00000 2.64940 R40 2.62038 0.00001 -0.00002 0.00003 0.00001 2.62039 R41 2.05080 -0.00000 0.00001 -0.00002 -0.00001 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R43 2.63561 -0.00000 0.00002 -0.00001 0.00001 2.63562 R44 2.63925 0.00000 -0.00001 -0.00001 -0.00002 2.63923 R45 2.62214 -0.00001 0.00001 -0.00003 -0.00001 2.62212 R46 2.04653 0.00000 0.00001 -0.00000 0.00001 2.04653 R47 2.62267 -0.00000 0.00004 -0.00002 0.00002 2.62268 R48 2.63027 -0.00000 -0.00003 0.00001 -0.00002 2.63025 R49 2.04970 -0.00000 0.00001 -0.00001 0.00001 2.04970 R50 2.61997 0.00001 0.00001 0.00001 0.00002 2.61999 R51 2.05022 -0.00000 -0.00001 0.00000 -0.00000 2.05022 A1 1.56420 -0.00000 -0.00002 0.00000 -0.00001 1.56419 A2 1.85200 -0.00000 0.00008 -0.00007 0.00001 1.85202 A3 1.91565 -0.00001 0.00007 -0.00009 -0.00002 1.91562 A4 2.11093 -0.00001 -0.00014 0.00006 -0.00007 2.11086 A5 2.25243 0.00002 0.00006 0.00001 0.00008 2.25251 A6 1.78589 0.00002 -0.00011 0.00015 0.00003 1.78593 A7 1.78435 0.00001 -0.00009 0.00010 0.00001 1.78436 A8 1.96167 0.00000 -0.00007 0.00008 0.00001 1.96168 A9 2.01123 -0.00001 0.00013 -0.00016 -0.00003 2.01120 A10 2.12122 0.00001 -0.00008 0.00011 0.00003 2.12125 A11 2.15071 0.00000 -0.00005 0.00005 -0.00000 2.15071 A12 1.92761 0.00000 0.00001 -0.00000 0.00001 1.92761 A13 2.14384 -0.00000 -0.00004 -0.00001 -0.00005 2.14379 A14 2.21171 0.00000 0.00004 0.00001 0.00005 2.21175 A15 1.94245 0.00002 -0.00002 0.00002 0.00000 1.94245 A16 1.90405 -0.00000 0.00011 -0.00007 0.00004 1.90409 A17 1.86522 -0.00001 0.00000 -0.00004 -0.00004 1.86518 A18 1.93425 -0.00001 0.00002 -0.00005 -0.00003 1.93422 A19 1.91794 -0.00000 -0.00001 0.00006 0.00005 1.91799 A20 1.89816 0.00000 -0.00011 0.00009 -0.00002 1.89814 A21 1.91726 0.00001 -0.00001 0.00004 0.00003 1.91730 A22 1.93034 -0.00002 -0.00005 -0.00004 -0.00009 1.93024 A23 1.87285 0.00000 0.00000 0.00001 0.00001 1.87286 A24 1.91102 -0.00000 0.00005 -0.00003 0.00002 1.91104 A25 1.90191 -0.00000 -0.00004 0.00001 -0.00003 1.90188 A26 1.92997 0.00001 0.00005 0.00001 0.00007 1.93004 A27 1.93929 0.00000 -0.00005 0.00001 -0.00004 1.93926 A28 1.91441 -0.00002 -0.00019 0.00006 -0.00012 1.91429 A29 1.88998 0.00001 0.00018 -0.00014 0.00004 1.89002 A30 1.91419 0.00001 0.00018 -0.00005 0.00012 1.91432 A31 1.90967 -0.00000 -0.00005 0.00005 0.00001 1.90968 A32 1.89562 0.00000 -0.00007 0.00007 -0.00001 1.89562 A33 1.92071 0.00001 0.00009 -0.00002 0.00008 1.92078 A34 1.92948 0.00000 -0.00008 0.00005 -0.00002 1.92946 A35 1.92816 -0.00001 -0.00003 -0.00004 -0.00007 1.92810 A36 1.89794 -0.00000 0.00001 -0.00000 0.00001 1.89795 A37 1.89405 0.00000 0.00002 -0.00001 0.00002 1.89407 A38 1.89270 0.00000 -0.00002 0.00001 -0.00001 1.89269 A39 1.98183 0.00000 0.00004 -0.00004 -0.00000 1.98183 A40 2.15476 -0.00001 -0.00006 -0.00005 -0.00011 2.15465 A41 2.14659 0.00001 0.00003 0.00009 0.00011 2.14671 A42 1.92649 0.00000 -0.00001 0.00003 0.00002 1.92651 A43 2.10869 -0.00000 0.00000 0.00000 0.00001 2.10869 A44 2.24769 -0.00000 0.00000 -0.00003 -0.00002 2.24767 A45 1.99047 -0.00000 0.00006 -0.00007 -0.00001 1.99046 A46 2.08364 0.00000 -0.00004 0.00005 0.00001 2.08365 A47 2.20900 0.00000 -0.00002 0.00002 0.00000 2.20901 A48 2.11577 0.00001 -0.00000 0.00002 0.00002 2.11580 A49 2.08939 -0.00000 -0.00003 0.00003 -0.00000 2.08938 A50 2.07802 -0.00001 0.00004 -0.00005 -0.00002 2.07800 A51 2.10704 0.00000 -0.00002 0.00003 0.00001 2.10705 A52 2.09759 -0.00000 0.00004 -0.00004 -0.00000 2.09759 A53 2.07838 -0.00000 -0.00002 0.00001 -0.00001 2.07838 A54 2.08885 0.00000 -0.00004 0.00004 0.00000 2.08885 A55 2.10202 0.00000 -0.00004 0.00004 0.00000 2.10203 A56 2.09226 -0.00000 0.00007 -0.00008 -0.00000 2.09226 A57 2.09247 0.00000 -0.00004 0.00004 -0.00000 2.09246 A58 2.09402 0.00000 -0.00005 0.00005 0.00000 2.09402 A59 2.09669 -0.00001 0.00009 -0.00009 -0.00000 2.09669 A60 2.08872 0.00000 -0.00006 0.00006 -0.00001 2.08871 A61 2.09237 -0.00000 0.00007 -0.00007 0.00000 2.09237 A62 2.10209 0.00000 -0.00001 0.00002 0.00001 2.10210 A63 2.10700 0.00000 0.00000 0.00001 0.00002 2.10702 A64 2.08224 -0.00001 0.00001 -0.00004 -0.00003 2.08220 A65 2.09391 0.00000 -0.00001 0.00003 0.00002 2.09393 A66 2.09980 -0.00001 0.00001 -0.00002 -0.00000 2.09979 A67 2.13685 0.00001 0.00002 -0.00002 -0.00000 2.13684 A68 2.04590 0.00000 -0.00003 0.00003 0.00000 2.04590 A69 2.09391 0.00000 0.00003 -0.00002 0.00001 2.09392 A70 2.08714 0.00000 0.00000 0.00001 0.00001 2.08715 A71 2.10212 -0.00000 -0.00003 0.00001 -0.00002 2.10209 A72 2.07103 -0.00000 0.00001 0.00000 0.00001 2.07104 A73 2.07689 -0.00000 0.00003 -0.00002 0.00001 2.07690 A74 2.13527 0.00000 -0.00004 0.00002 -0.00002 2.13525 A75 2.06366 -0.00000 0.00003 -0.00001 0.00002 2.06368 A76 2.09965 0.00000 -0.00002 0.00001 -0.00002 2.09964 A77 2.11987 -0.00000 -0.00001 0.00001 -0.00000 2.11987 A78 2.08217 0.00000 -0.00002 0.00001 -0.00001 2.08216 A79 2.11965 -0.00000 -0.00000 -0.00000 -0.00001 2.11964 A80 2.08137 0.00000 0.00002 -0.00001 0.00001 2.08138 A81 2.08350 0.00001 -0.00000 0.00001 0.00001 2.08351 A82 2.05417 -0.00000 -0.00003 0.00003 -0.00000 2.05417 A83 2.14546 -0.00001 0.00003 -0.00004 -0.00000 2.14546 A84 3.14123 -0.00001 -0.00005 -0.00006 -0.00011 3.14112 A85 3.14179 0.00005 0.00011 0.00104 0.00115 3.14294 D1 0.00062 -0.00000 0.00005 -0.00019 -0.00014 0.00048 D2 3.14090 -0.00000 0.00021 -0.00021 0.00000 3.14091 D3 0.00756 0.00000 -0.00007 0.00019 0.00013 0.00769 D4 -3.10924 0.00000 0.00002 0.00004 0.00006 -3.10917 D5 1.27241 -0.00000 -0.00002 -0.00028 -0.00030 1.27211 D6 -0.83906 0.00001 -0.00004 -0.00024 -0.00028 -0.83935 D7 -2.94556 -0.00000 -0.00007 -0.00024 -0.00032 -2.94587 D8 0.00876 0.00000 0.00006 -0.00000 0.00006 0.00882 D9 3.06075 0.00000 0.00001 -0.00015 -0.00014 3.06061 D10 -0.01054 -0.00000 -0.00005 -0.00000 -0.00005 -0.01059 D11 3.13826 0.00000 0.00008 -0.00004 0.00004 3.13830 D12 -3.05314 0.00000 0.00002 0.00015 0.00018 -3.05297 D13 0.09566 0.00000 0.00015 0.00011 0.00026 0.09593 D14 -1.56169 0.00001 0.00024 -0.00011 0.00014 -1.56155 D15 2.58182 0.00000 0.00015 -0.00000 0.00015 2.58197 D16 0.53242 0.00000 0.00023 -0.00005 0.00018 0.53260 D17 1.47124 0.00000 0.00018 -0.00028 -0.00011 1.47113 D18 -0.66844 -0.00000 0.00009 -0.00018 -0.00010 -0.66854 D19 -2.71784 -0.00000 0.00016 -0.00023 -0.00007 -2.71791 D20 -0.00449 -0.00000 -0.00006 0.00001 -0.00005 -0.00454 D21 3.12929 -0.00000 0.00001 -0.00003 -0.00002 3.12927 D22 -0.00152 0.00000 0.00003 -0.00001 0.00002 -0.00150 D23 -3.13515 -0.00000 -0.00004 0.00003 -0.00001 -3.13517 D24 0.00714 -0.00000 0.00001 0.00001 0.00002 0.00715 D25 3.14116 -0.00000 -0.00013 0.00005 -0.00008 3.14109 D26 -0.00871 0.00000 -0.00002 0.00013 0.00011 -0.00860 D27 3.13419 -0.00000 -0.00018 0.00015 -0.00003 3.13416 D28 0.01490 -0.00000 -0.00003 0.00003 -0.00001 0.01489 D29 -3.13824 -0.00000 0.00001 -0.00001 -0.00000 -3.13824 D30 0.93607 0.00000 -0.00031 0.00005 -0.00025 0.93582 D31 3.05913 -0.00002 -0.00035 0.00001 -0.00034 3.05880 D32 -1.11110 -0.00000 -0.00028 0.00002 -0.00026 -1.11136 D33 3.05826 0.00001 -0.00016 -0.00006 -0.00023 3.05804 D34 -1.10186 -0.00001 -0.00021 -0.00010 -0.00031 -1.10217 D35 1.01109 0.00000 -0.00014 -0.00010 -0.00023 1.01086 D36 -1.12653 0.00001 -0.00030 0.00006 -0.00024 -1.12677 D37 0.99653 -0.00001 -0.00034 0.00002 -0.00032 0.99621 D38 3.10948 0.00000 -0.00027 0.00002 -0.00025 3.10923 D39 -1.03742 -0.00000 0.00007 0.00000 0.00007 -1.03735 D40 1.08197 0.00000 0.00014 -0.00002 0.00012 1.08209 D41 -3.13518 -0.00000 0.00004 0.00002 0.00006 -3.13512 D42 3.13059 0.00000 0.00009 -0.00001 0.00008 3.13066 D43 -1.03321 0.00001 0.00015 -0.00003 0.00012 -1.03308 D44 1.03283 0.00000 0.00006 0.00001 0.00007 1.03289 D45 1.03471 -0.00000 0.00007 -0.00000 0.00007 1.03478 D46 -3.12908 0.00000 0.00014 -0.00002 0.00011 -3.12897 D47 -1.06305 -0.00000 0.00005 0.00001 0.00006 -1.06300 D48 -0.03572 -0.00001 -0.00000 -0.00017 -0.00017 -0.03589 D49 -3.13770 -0.00000 -0.00006 -0.00001 -0.00006 -3.13776 D50 2.03941 0.00000 -0.00004 -0.00011 -0.00015 2.03927 D51 -1.06256 0.00000 -0.00009 0.00005 -0.00004 -1.06260 D52 -2.14245 0.00000 0.00003 -0.00013 -0.00010 -2.14255 D53 1.03876 0.00001 -0.00002 0.00003 0.00001 1.03877 D54 1.00486 -0.00001 0.00024 -0.00000 0.00023 1.00509 D55 3.10172 -0.00001 0.00026 0.00002 0.00028 3.10200 D56 -1.08632 -0.00001 0.00016 0.00005 0.00021 -1.08611 D57 -1.11466 0.00001 0.00038 -0.00005 0.00033 -1.11433 D58 0.98220 0.00001 0.00040 -0.00003 0.00038 0.98258 D59 3.07734 0.00001 0.00031 -0.00000 0.00031 3.07765 D60 3.09090 -0.00000 0.00039 -0.00013 0.00026 3.09117 D61 -1.09542 0.00000 0.00041 -0.00011 0.00031 -1.09511 D62 0.99972 -0.00000 0.00032 -0.00008 0.00024 0.99996 D63 2.33881 -0.00000 -0.00003 -0.00019 -0.00023 2.33858 D64 -0.80421 0.00000 0.00014 -0.00022 -0.00007 -0.80429 D65 -1.80997 -0.00000 -0.00010 -0.00017 -0.00027 -1.81024 D66 1.33019 0.00000 0.00008 -0.00020 -0.00012 1.33007 D67 0.27628 0.00000 -0.00010 -0.00010 -0.00020 0.27608 D68 -2.86674 0.00001 0.00008 -0.00013 -0.00005 -2.86679 D69 -0.01412 -0.00000 0.00007 -0.00017 -0.00010 -0.01422 D70 3.14001 -0.00000 0.00002 -0.00012 -0.00010 3.13990 D71 3.10015 0.00000 -0.00002 -0.00000 -0.00002 3.10013 D72 -0.02891 0.00000 -0.00007 0.00004 -0.00003 -0.02894 D73 2.85377 0.00000 0.00015 0.00018 0.00033 2.85410 D74 -0.28586 0.00000 0.00019 0.00013 0.00032 -0.28554 D75 -0.30096 0.00000 0.00021 0.00013 0.00034 -0.30062 D76 2.84259 0.00000 0.00025 0.00008 0.00033 2.84292 D77 3.13229 0.00000 0.00002 0.00001 0.00003 3.13232 D78 -0.02951 0.00000 0.00008 -0.00003 0.00004 -0.02947 D79 -0.01125 0.00000 -0.00002 0.00006 0.00003 -0.01122 D80 3.11013 0.00000 0.00004 0.00001 0.00005 3.11018 D81 -3.13570 -0.00000 -0.00003 0.00001 -0.00002 -3.13572 D82 -0.00247 -0.00000 -0.00001 -0.00001 -0.00002 -0.00249 D83 0.00781 -0.00000 0.00001 -0.00003 -0.00002 0.00779 D84 3.14104 -0.00000 0.00002 -0.00005 -0.00003 3.14101 D85 0.00691 0.00000 0.00002 -0.00003 -0.00000 0.00690 D86 3.13834 -0.00000 0.00004 -0.00005 -0.00002 3.13832 D87 -3.11470 0.00000 -0.00004 0.00002 -0.00002 -3.11472 D88 0.01674 -0.00000 -0.00002 -0.00001 -0.00003 0.01671 D89 3.13894 -0.00000 -0.00000 -0.00006 -0.00006 3.13887 D90 0.00097 -0.00000 -0.00001 -0.00002 -0.00004 0.00093 D91 0.00744 -0.00000 -0.00001 -0.00003 -0.00005 0.00739 D92 -3.13052 -0.00000 -0.00002 0.00000 -0.00002 -3.13054 D93 3.14087 0.00000 -0.00001 0.00008 0.00007 3.14094 D94 0.00287 0.00000 0.00000 0.00004 0.00005 0.00291 D95 -0.00436 0.00000 0.00000 0.00005 0.00005 -0.00431 D96 3.14083 0.00000 0.00001 0.00001 0.00002 3.14085 D97 -0.00010 -0.00000 0.00000 -0.00002 -0.00002 -0.00012 D98 -3.13327 -0.00000 -0.00001 0.00000 -0.00001 -3.13329 D99 3.13788 0.00000 -0.00001 0.00002 0.00001 3.13789 D100 0.00470 0.00000 -0.00003 0.00004 0.00001 0.00472 D101 -3.10320 0.00000 0.00004 0.00007 0.00011 -3.10309 D102 0.03141 0.00000 0.00006 0.00005 0.00011 0.03153 D103 0.00079 -0.00000 0.00009 -0.00009 0.00000 0.00080 D104 3.13541 -0.00000 0.00011 -0.00011 0.00001 3.13541 D105 -0.02843 0.00000 0.00008 -0.00016 -0.00008 -0.02851 D106 3.10183 -0.00000 -0.00006 -0.00004 -0.00010 3.10173 D107 -3.13157 0.00000 0.00003 -0.00001 0.00002 -3.13154 D108 -0.00130 -0.00000 -0.00011 0.00012 0.00000 -0.00130 D109 3.13961 -0.00000 -0.00003 0.00002 -0.00001 3.13960 D110 0.00033 0.00000 -0.00002 0.00001 -0.00002 0.00032 D111 0.00505 -0.00000 -0.00005 0.00004 -0.00001 0.00504 D112 -3.13422 0.00000 -0.00005 0.00003 -0.00002 -3.13424 D113 -3.14026 0.00000 -0.00002 0.00003 0.00001 -3.14025 D114 0.00053 0.00000 -0.00000 -0.00001 -0.00001 0.00051 D115 -0.00100 -0.00000 -0.00002 0.00004 0.00002 -0.00097 D116 3.13979 -0.00000 -0.00001 0.00001 -0.00000 3.13979 D117 0.00050 -0.00000 -0.00000 -0.00002 -0.00002 0.00049 D118 3.14121 -0.00000 -0.00002 -0.00001 -0.00003 3.14118 D119 -3.14027 0.00000 -0.00001 0.00002 0.00001 -3.14027 D120 0.00043 -0.00000 -0.00003 0.00003 -0.00000 0.00043 D121 3.13110 -0.00000 -0.00007 0.00005 -0.00002 3.13108 D122 0.00065 0.00000 0.00007 -0.00007 0.00000 0.00066 D123 -0.00963 -0.00000 -0.00005 0.00005 -0.00000 -0.00963 D124 -3.14007 0.00000 0.00009 -0.00007 0.00002 -3.14005 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002648 0.000006 NO RMS Displacement 0.000436 0.000004 NO Predicted change in Energy=-6.091415D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995861 7.980685 6.702161 2 9 0 -2.021061 10.794745 2.825040 3 9 0 2.455963 9.486432 0.047683 4 8 0 1.048968 8.394632 4.499265 5 7 0 1.085112 11.153221 5.099703 6 7 0 2.101660 10.867193 5.939212 7 7 0 2.715277 12.471820 4.466135 8 7 0 -0.528546 7.361613 6.475052 9 7 0 3.814952 4.271683 11.916887 10 6 0 3.051776 11.684810 5.520639 11 6 0 1.469299 12.102141 4.227100 12 6 0 -0.145122 10.402476 5.142221 13 6 0 -0.085298 9.167062 4.200921 14 6 0 -1.387604 8.319378 4.369425 15 6 0 -1.374338 7.097026 3.444352 16 6 0 -1.518653 7.871911 5.797038 17 6 0 -2.201525 7.295370 8.059185 18 6 0 -0.887647 7.036405 7.763058 19 6 0 3.017145 4.743606 11.214148 20 6 0 0.112755 6.453719 8.663823 21 6 0 -0.089101 6.421885 10.051912 22 6 0 0.858124 5.858967 10.892433 23 6 0 2.035850 5.322187 10.351144 24 6 0 2.253426 5.356385 8.966550 25 6 0 1.296739 5.918563 8.134985 26 6 0 0.058582 9.646112 2.765331 27 6 0 1.199127 9.328260 2.028209 28 6 0 1.343971 9.807410 0.734076 29 6 0 0.385297 10.606096 0.126447 30 6 0 -0.757961 10.929753 0.851364 31 6 0 -0.900370 10.449200 2.144037 32 1 0 4.020966 11.718161 5.999563 33 1 0 0.817391 12.487818 3.456306 34 1 0 0.858233 7.949178 5.349047 35 1 0 -2.243601 8.952799 4.122382 36 1 0 -2.739601 7.102260 8.976671 37 1 0 -0.985198 6.856962 10.483211 38 1 0 0.698596 5.839563 11.965595 39 1 0 3.166207 4.940608 8.552204 40 1 0 1.456586 5.940638 7.062357 41 1 0 1.970034 8.712582 2.474848 42 1 0 0.533341 10.963929 -0.886725 43 1 0 -1.540096 11.550701 0.427388 44 1 0 -0.972813 11.058104 4.869294 45 1 0 -0.281523 10.076417 6.174560 46 1 0 -0.494289 6.482792 3.647913 47 1 0 -2.269873 6.489605 3.598330 48 1 0 -1.344652 7.410152 2.397473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.888889 0.000000 3 F 8.733369 5.428549 0.000000 4 O 4.624364 4.241303 4.794606 0.000000 5 N 5.411765 3.866640 5.493662 2.823410 0.000000 6 N 5.907516 5.167218 6.061530 3.048798 1.349058 7 N 7.601789 5.285704 5.338773 4.404673 2.190331 8 N 2.553913 5.228440 7.398190 2.731192 4.344165 9 N 9.345439 12.620265 13.035278 8.925833 10.063876 10 C 7.189607 5.813101 5.927994 3.984936 2.080274 11 C 6.561248 3.982169 5.028217 3.741173 1.345171 12 C 4.052801 3.007050 5.793022 2.422949 1.441839 13 C 4.016848 2.879162 4.879487 1.404357 2.474368 14 C 2.853570 2.985605 5.900209 2.441189 3.831227 15 C 3.744797 3.804592 5.649587 2.944322 5.024121 16 C 1.735863 4.198588 7.173516 2.924060 4.246512 17 C 1.715267 6.298768 9.522453 4.944402 5.868862 18 C 2.541994 6.308230 8.758388 4.030831 5.285206 19 C 8.184922 11.505518 12.144927 7.892615 9.066551 20 C 3.980356 7.582154 9.430050 4.689049 5.977771 21 C 4.701057 8.664990 10.768166 6.001568 6.949007 22 C 6.075629 9.886073 11.546436 6.880307 7.850883 23 C 6.760236 10.151338 11.121094 6.682690 7.904587 24 C 6.290423 9.250143 9.830793 5.535187 7.065463 25 C 4.973102 7.936023 8.915040 4.405765 6.054698 26 C 5.253752 2.376518 3.627470 2.356607 2.962167 27 C 6.423373 3.627000 2.350986 2.645813 3.574571 28 C 7.601915 4.082941 1.345618 4.032322 4.575687 29 C 7.846338 3.620573 2.355316 4.944954 5.051966 30 C 6.923657 2.347136 3.613639 4.795729 4.636296 31 C 5.591166 1.356140 4.072664 3.683513 3.629565 32 H 7.981117 6.887407 6.546351 4.704201 3.122202 33 H 6.737263 3.364788 4.828245 4.230315 2.133911 34 H 4.084844 4.770555 5.746333 0.978232 3.221729 35 H 2.857649 2.263932 6.242903 3.360743 4.108204 36 H 2.451672 7.210638 10.602122 6.005884 6.787458 37 H 4.427398 8.673334 11.298493 6.504603 7.192091 38 H 6.777695 10.747097 12.586684 7.899191 8.690502 39 H 7.115884 9.694281 9.669324 5.730558 7.405895 40 H 4.910786 7.321970 7.923198 3.571790 5.582207 41 H 6.562466 4.515183 2.593473 2.246713 3.691838 42 H 8.885168 4.508968 2.598575 5.989662 6.014782 43 H 7.364581 2.559597 4.513743 5.765779 5.374034 44 H 4.113712 2.312392 6.121650 3.364313 2.072967 45 H 3.469595 3.842040 6.736507 2.721253 2.045120 46 H 4.222556 4.647698 5.539629 2.600303 5.139563 47 H 3.519111 4.381109 6.627337 3.931351 5.937960 48 H 4.645680 3.477903 4.927182 3.334088 5.216930 6 7 8 9 10 6 N 0.000000 7 N 2.263031 0.000000 8 N 4.415224 6.377488 0.000000 9 N 9.064697 11.133968 7.617560 0.000000 10 C 1.321522 1.358159 5.693825 9.820839 0.000000 11 C 2.203702 1.321462 5.614025 11.222789 2.086059 12 C 2.428824 3.594601 3.342200 9.958158 3.465218 13 C 3.270304 4.339929 2.937310 9.935433 4.233432 14 C 4.596799 5.838301 2.467582 10.020709 5.688543 15 C 5.702723 6.830622 3.157611 10.329334 6.704417 16 C 4.700914 6.391919 1.304002 8.880403 5.958474 17 C 5.980770 7.992533 2.304935 7.760319 7.301272 18 C 5.190116 7.307153 1.376108 6.856561 6.492700 19 C 8.133965 10.264116 6.471856 1.163207 8.977614 20 C 5.554998 7.785322 2.454844 5.389803 6.773608 21 C 6.440070 8.698687 3.724262 4.831473 7.622068 22 C 7.152839 9.406176 4.867654 3.508819 8.222452 23 C 7.086365 9.285052 5.075379 2.592357 8.052878 24 C 6.289421 8.431871 4.238852 3.509905 7.249870 25 C 5.473414 7.643159 2.858222 4.832846 6.569974 26 C 3.967207 4.235019 4.396099 11.258144 4.550519 27 C 4.298701 4.257248 5.160133 11.410411 4.602467 28 C 5.365694 4.786212 6.515140 12.720271 5.417787 29 C 6.066491 5.267127 7.187945 13.816722 6.113186 30 C 5.836741 5.244800 6.664092 13.699900 6.073413 31 C 4.856980 4.749319 5.331898 12.486176 5.342998 32 H 2.100363 2.150401 6.316934 9.513528 1.081577 33 H 3.231191 2.149880 6.099373 12.168471 3.146231 34 H 3.226332 4.968142 1.880499 8.087193 4.335438 35 H 5.084001 6.090332 3.317881 10.925805 6.120459 36 H 6.843879 8.884413 3.348750 7.721347 8.153770 37 H 6.801365 9.023599 4.065531 5.637423 8.014511 38 H 7.972637 10.212528 5.828257 3.488882 9.013424 39 H 6.563947 8.580119 4.881294 3.491336 7.395115 40 H 5.093970 7.140099 2.510946 5.649227 6.157681 41 H 4.081849 4.318852 4.906083 10.596104 4.391030 42 H 7.004456 5.973918 8.264385 14.815115 6.922175 43 H 6.641519 5.938699 7.426031 14.617430 6.858898 44 H 3.260913 3.970282 4.054611 10.892510 4.124843 45 H 2.521958 4.199700 2.742531 9.135117 3.758380 46 H 5.586768 6.843921 2.960780 9.583032 6.568308 47 H 6.614629 7.835286 3.473924 10.542423 7.681496 48 H 6.030930 6.810496 4.158730 11.273453 6.881529 11 12 13 14 15 11 C 0.000000 12 C 2.516478 0.000000 13 C 3.321467 1.554308 0.000000 14 C 4.742514 2.545639 1.562998 0.000000 15 C 5.809486 3.914043 2.553247 1.532996 0.000000 16 C 5.411784 2.952818 2.505895 1.501826 2.481210 17 C 7.159949 4.731975 4.782034 3.914766 4.692575 18 C 6.612100 4.330192 4.227562 3.662338 4.346465 19 C 10.264633 8.882063 8.853106 8.890343 9.230029 20 C 7.309541 5.297250 5.226754 4.916667 5.465177 21 C 8.283861 6.320863 6.462980 6.130029 6.765168 22 C 9.153000 7.396953 7.523953 7.324381 7.873410 23 C 9.153833 7.595976 7.556956 7.515594 7.904632 24 C 8.281452 6.770639 6.534685 6.570387 6.832655 25 C 7.316964 5.580418 5.285795 5.210475 5.524985 26 C 3.187313 2.502637 1.520234 2.534718 3.002028 27 C 3.550004 3.557811 2.529113 3.631847 3.688711 28 C 4.181233 4.690762 3.804191 4.784506 4.699041 29 C 4.497617 5.047850 4.346678 5.135671 5.139881 30 C 4.210793 4.366355 3.844358 4.425750 4.668330 31 C 3.561839 3.092198 2.557145 3.118636 3.626642 32 H 3.130506 4.452229 5.157967 6.592549 7.549390 33 H 1.080673 2.849103 3.520897 4.803299 5.819317 34 H 4.345028 2.658603 1.921377 2.478002 3.055879 35 H 4.869799 2.746862 2.170333 1.093153 2.158526 36 H 8.079113 5.685574 5.840935 4.953382 5.698291 37 H 8.524985 6.465490 6.753780 6.299125 7.053693 38 H 9.984897 8.251694 8.483920 8.258542 8.859449 39 H 8.536602 7.240503 6.882505 7.046199 7.166369 40 H 6.782548 5.114723 4.579852 4.582544 4.737228 41 H 3.848406 3.800593 2.722181 3.875276 3.838591 42 H 5.321912 6.092925 5.430984 6.189571 6.111498 43 H 4.878356 5.049162 4.694436 5.099447 5.381893 44 H 2.732460 1.090601 2.193272 2.814701 4.228689 45 H 3.310820 1.091166 2.181898 2.751203 4.186293 46 H 5.980653 4.209370 2.770993 2.166019 1.092340 47 H 6.773280 4.712614 3.507743 2.172799 1.093002 48 H 5.768935 4.233972 2.815161 2.171895 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432288 0.000000 18 C 2.227437 1.371507 0.000000 19 C 7.726891 6.610583 5.693361 0.000000 20 C 3.590434 2.535716 1.466869 4.226598 0.000000 21 C 4.717006 3.032535 2.500833 3.717012 1.403050 22 C 5.971940 4.410442 3.771878 2.451307 2.424048 23 C 6.314703 5.205946 4.264219 1.429151 2.797447 24 C 5.531931 4.942627 3.759947 2.451625 2.424512 25 C 4.148252 3.760212 2.481822 3.717737 1.402811 26 C 3.850547 6.217634 5.716922 10.206379 6.707199 27 C 4.869431 7.215938 6.518874 10.426204 7.312631 28 C 6.129793 8.516931 7.878145 11.758977 8.697357 29 C 6.576959 8.976686 8.525309 12.815324 9.497542 30 C 5.864191 8.200324 7.933882 12.645440 9.045858 31 C 4.513214 6.828516 6.574247 11.409103 7.713488 32 H 6.747002 7.907118 7.008796 8.766069 7.077199 33 H 5.678267 7.567157 7.153542 11.180154 8.001568 34 H 2.419970 4.139377 3.115879 7.023959 3.712126 35 H 2.120928 4.271681 4.331939 9.781917 5.694075 36 H 3.491868 1.081017 2.215159 6.611330 2.941838 37 H 4.824408 2.747281 2.727810 4.584680 2.162932 38 H 6.862778 5.078396 4.648646 2.672352 3.409119 39 H 6.175063 5.882221 4.631290 2.673383 3.409624 40 H 3.766019 4.026257 2.680880 4.594083 2.152633 41 H 4.890257 7.113032 6.240278 9.655287 6.845097 42 H 7.644864 10.048241 9.605384 13.830866 10.570330 43 H 6.509002 8.762972 8.638091 13.544711 9.825987 44 H 3.363104 5.083631 4.955318 9.800501 6.064426 45 H 2.555946 3.869425 3.483157 8.044720 4.413142 46 H 2.756395 4.799403 4.170808 8.520731 5.052594 47 H 2.703594 4.533559 4.422047 9.434075 5.597984 48 H 3.435191 5.727338 5.397966 10.191639 6.504302 21 22 23 24 25 21 C 0.000000 22 C 1.385853 0.000000 23 C 2.411284 1.402913 0.000000 24 C 2.792979 2.430737 1.402002 0.000000 25 C 2.418366 2.792751 2.411081 1.386649 0.000000 26 C 7.969424 9.001752 8.952680 7.853294 6.652882 27 C 8.630548 9.525059 9.274696 8.063989 6.994875 28 C 10.016863 10.909559 10.634092 9.402785 8.360551 29 C 10.781815 11.775621 11.627057 10.449727 9.324182 30 C 10.267343 11.364316 11.379631 10.295005 9.076616 31 C 8.911336 10.034788 10.112579 9.079090 7.825945 32 H 7.833564 8.262802 7.986578 7.238743 6.754019 33 H 9.006625 9.961893 10.018468 9.125914 8.079289 34 H 5.034581 5.924366 5.771381 4.664275 3.475217 35 H 6.797552 8.063875 8.384063 7.524852 6.151550 36 H 2.940103 4.261402 5.278519 5.289471 4.289710 37 H 1.085495 2.135718 3.391121 3.878231 3.406170 38 H 2.149825 1.085127 2.159254 3.412510 3.877833 39 H 3.878187 3.412815 2.158587 1.085230 2.150670 40 H 3.399733 3.877410 3.396196 2.145287 1.084697 41 H 8.179195 8.957410 8.575263 7.313451 6.347993 42 H 11.860497 12.841912 12.663984 11.466921 10.364832 43 H 11.001892 12.151727 12.250009 11.210605 9.958698 44 H 7.009636 8.164653 8.485486 7.726947 6.498498 45 H 5.331650 6.429930 6.739196 6.041512 4.860239 46 H 6.417094 7.396030 7.258231 6.091521 4.864149 47 H 6.812421 7.961533 8.093369 7.110711 5.798970 48 H 7.819432 8.911944 8.890910 7.766395 6.490056 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409198 1.387568 0.000000 29 C 2.827015 2.431436 1.387865 0.000000 30 C 2.444943 2.789254 2.385693 1.391868 0.000000 31 C 1.396619 2.382815 2.727078 2.397545 1.386440 32 H 5.518526 5.426421 6.208270 6.996303 7.068499 33 H 3.021346 3.488264 3.856476 3.849096 3.419799 34 H 3.192901 3.611931 4.998692 5.878642 5.632501 35 H 2.760855 4.047086 5.008159 5.060829 4.100614 36 H 7.271985 8.291549 9.588210 10.018399 9.197675 37 H 8.272515 9.075552 10.448722 11.099406 10.460007 38 H 9.977189 10.543869 11.929264 12.766496 12.310878 39 H 8.080038 8.104530 9.387728 10.527326 10.515317 40 H 5.843748 6.073296 7.416991 8.427397 8.268732 41 H 2.146976 1.082980 2.149626 3.407606 3.872145 42 H 3.911464 3.408156 2.149804 1.084657 2.165545 43 H 3.413094 3.873657 3.383928 2.165636 1.084927 44 H 2.735719 3.972587 4.902219 4.954127 4.025718 45 H 3.453068 4.465903 5.684493 6.107772 5.412171 46 H 3.330347 3.686162 4.787769 5.493271 5.259817 47 H 4.009880 4.749443 5.680815 6.004115 5.435680 48 H 2.665315 3.207227 3.967673 4.285363 3.888733 31 32 33 34 35 31 C 0.000000 32 H 6.379254 0.000000 33 H 2.971316 4.162141 0.000000 34 H 4.428869 4.962991 4.917661 0.000000 35 H 2.820875 7.100410 4.723313 3.483293 0.000000 36 H 7.827494 8.710624 8.492988 5.178932 5.218681 37 H 9.080374 8.294337 9.183314 5.563346 6.814414 38 H 10.966697 9.010527 10.799139 6.946558 8.936707 39 H 9.377965 7.292586 9.404546 4.963714 8.061452 40 H 7.076175 6.409785 7.501849 2.706971 5.604280 41 H 3.371127 5.065909 4.067463 3.174886 4.530650 42 H 3.392049 7.755859 4.611382 6.933912 6.070190 43 H 2.137625 7.874172 3.950985 6.553296 4.571324 44 H 2.793392 5.162462 2.691737 3.639823 2.570036 45 H 4.094759 4.608400 3.796231 2.550620 3.053473 46 H 4.261330 7.302525 6.149598 2.621728 3.063682 47 H 4.434963 8.525161 6.747587 3.870454 2.518461 48 H 3.081789 7.766842 5.619452 3.722236 2.482575 36 37 38 39 40 36 H 0.000000 37 H 2.325459 0.000000 38 H 4.727501 2.463275 0.000000 39 H 6.303291 4.963402 4.306793 0.000000 40 H 4.756254 4.301651 4.962510 2.478408 0.000000 41 H 8.188254 8.735593 9.997253 7.252094 5.384472 42 H 11.086534 12.183948 13.837217 11.502425 9.448479 43 H 9.711730 11.111196 13.067481 11.482825 9.191069 44 H 5.969990 7.011833 8.965727 8.253428 6.074534 45 H 4.768604 5.424437 7.242075 6.626957 4.573169 46 H 5.815568 6.863111 8.427369 6.311073 3.969670 47 H 5.433465 7.013339 8.901993 7.516065 5.117358 48 H 6.732498 8.112606 9.909115 8.020425 5.636271 41 42 43 44 45 41 H 0.000000 42 H 4.293347 0.000000 43 H 4.956615 2.523952 0.000000 44 H 4.460403 5.950557 4.504997 0.000000 45 H 4.540641 7.163339 6.065271 1.773502 0.000000 46 H 3.524334 6.457520 6.095015 4.759647 4.398108 47 H 4.917383 6.927721 6.016822 4.916187 4.843111 48 H 3.562226 5.190583 4.589508 4.422184 4.744006 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.773898 1.773556 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328965 0.0737884 0.0661631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9771513547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9227569124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000141 -0.000010 0.000056 Rot= 1.000000 0.000001 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090527 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000001422 -0.000010327 0.000000518 2 9 0.000004505 0.000002462 -0.000004773 3 9 0.000008712 0.000002229 -0.000003872 4 8 0.000000592 0.000000115 -0.000002914 5 7 -0.000013991 0.000019197 0.000006614 6 7 0.000009902 -0.000000971 -0.000000381 7 7 0.000001262 0.000001742 0.000002713 8 7 -0.000013450 0.000005608 -0.000014182 9 7 -0.000002987 0.000020845 -0.000006615 10 6 -0.000005916 0.000001599 0.000005748 11 6 -0.000005570 -0.000013487 0.000006710 12 6 0.000001521 -0.000017427 -0.000012658 13 6 -0.000011378 0.000013166 -0.000008025 14 6 0.000015273 -0.000001836 0.000006337 15 6 0.000003616 0.000004486 0.000008791 16 6 0.000018146 -0.000012584 0.000000221 17 6 -0.000002511 0.000005911 -0.000003779 18 6 0.000006426 -0.000007874 0.000005689 19 6 0.000003891 -0.000034359 0.000014179 20 6 0.000002796 -0.000001376 -0.000002731 21 6 0.000001114 -0.000005220 -0.000012985 22 6 0.000006075 -0.000000776 -0.000009818 23 6 -0.000002611 0.000015184 -0.000000561 24 6 -0.000005051 0.000005832 0.000004478 25 6 -0.000007839 0.000005353 0.000006401 26 6 0.000001740 -0.000005904 -0.000000278 27 6 0.000007117 0.000000252 0.000000701 28 6 -0.000017383 0.000004091 0.000013433 29 6 0.000013173 0.000001348 -0.000006499 30 6 0.000003047 -0.000001973 0.000001937 31 6 -0.000012810 -0.000000013 0.000003391 32 1 -0.000002071 0.000005447 0.000001824 33 1 -0.000001972 0.000005141 -0.000000397 34 1 -0.000000578 -0.000005505 0.000007285 35 1 -0.000000845 0.000001640 -0.000001864 36 1 -0.000001290 -0.000001191 -0.000000850 37 1 -0.000003062 -0.000002371 0.000000915 38 1 -0.000000229 -0.000001292 0.000000118 39 1 0.000001218 0.000002124 0.000002013 40 1 0.000001488 0.000000156 -0.000001812 41 1 0.000000610 0.000003616 -0.000000205 42 1 0.000000125 0.000001368 0.000002626 43 1 -0.000000825 -0.000000535 -0.000001274 44 1 -0.000005375 0.000005243 -0.000005666 45 1 0.000002395 -0.000002688 0.000004302 46 1 0.000001453 0.000001275 -0.000000682 47 1 -0.000000046 -0.000006765 -0.000002456 48 1 0.000003020 -0.000000954 -0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034359 RMS 0.000007318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026563 RMS 0.000004151 Search for a local minimum. Step number 12 out of a maximum of 270 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= -3.93D-08 DEPred=-6.09D-08 R= 6.46D-01 Trust test= 6.46D-01 RLast= 2.07D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00266 0.00360 0.00814 0.00893 Eigenvalues --- 0.01056 0.01156 0.01312 0.01595 0.01637 Eigenvalues --- 0.01802 0.01885 0.02044 0.02064 0.02125 Eigenvalues --- 0.02132 0.02155 0.02165 0.02170 0.02173 Eigenvalues --- 0.02188 0.02200 0.02204 0.02217 0.02218 Eigenvalues --- 0.02228 0.02240 0.02244 0.02250 0.02319 Eigenvalues --- 0.02367 0.02449 0.02511 0.02542 0.03124 Eigenvalues --- 0.04168 0.04521 0.04848 0.05094 0.05435 Eigenvalues --- 0.05550 0.05599 0.05638 0.05974 0.06338 Eigenvalues --- 0.06839 0.08334 0.08447 0.09386 0.12452 Eigenvalues --- 0.15085 0.15730 0.15972 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16026 0.16067 0.16098 0.16334 0.16680 Eigenvalues --- 0.18800 0.19345 0.20597 0.22025 0.22395 Eigenvalues --- 0.22678 0.22964 0.23262 0.23516 0.23715 Eigenvalues --- 0.24343 0.24514 0.24669 0.24975 0.24994 Eigenvalues --- 0.25025 0.25145 0.25298 0.25851 0.26041 Eigenvalues --- 0.26737 0.28128 0.29083 0.30118 0.30482 Eigenvalues --- 0.31165 0.33097 0.34075 0.34429 0.34503 Eigenvalues --- 0.34542 0.34610 0.34797 0.35012 0.35283 Eigenvalues --- 0.35360 0.35382 0.35393 0.35431 0.35447 Eigenvalues --- 0.35643 0.35887 0.35914 0.36131 0.36568 Eigenvalues --- 0.39505 0.41113 0.41576 0.41843 0.42327 Eigenvalues --- 0.43082 0.43721 0.44677 0.45376 0.46394 Eigenvalues --- 0.46559 0.46779 0.46881 0.47027 0.47336 Eigenvalues --- 0.47781 0.47866 0.48797 0.49847 0.52346 Eigenvalues --- 0.53113 0.53891 0.54234 0.56164 0.59731 Eigenvalues --- 0.64357 0.66345 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.49174648D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94437 0.03652 0.10677 -0.07343 -0.00901 RFO-DIIS coefs: -0.05669 0.03113 0.02033 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041044 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28031 0.00000 0.00002 -0.00000 0.00001 3.28032 R2 3.24138 -0.00001 -0.00002 0.00001 -0.00001 3.24138 R3 2.56273 -0.00001 -0.00001 0.00001 -0.00001 2.56273 R4 2.54285 0.00001 0.00001 -0.00001 0.00001 2.54285 R5 2.65385 0.00000 0.00003 -0.00003 -0.00000 2.65385 R6 1.84859 0.00001 0.00000 0.00001 0.00001 1.84860 R7 2.54935 0.00001 -0.00001 0.00003 0.00002 2.54937 R8 2.54200 -0.00001 0.00001 -0.00001 -0.00001 2.54200 R9 2.72468 0.00000 0.00004 -0.00003 0.00001 2.72469 R10 2.49731 -0.00000 -0.00000 -0.00000 -0.00001 2.49731 R11 2.56655 -0.00000 0.00001 -0.00001 -0.00000 2.56655 R12 2.49720 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46421 -0.00002 0.00001 -0.00003 -0.00002 2.46419 R14 2.60047 0.00000 0.00000 -0.00000 0.00000 2.60047 R15 2.19814 -0.00001 0.00001 -0.00002 -0.00001 2.19814 R16 2.04388 0.00000 -0.00000 0.00001 0.00000 2.04389 R17 2.04218 0.00000 -0.00001 0.00001 0.00000 2.04218 R18 2.93722 -0.00001 0.00004 -0.00005 -0.00001 2.93721 R19 2.06094 0.00001 -0.00002 0.00003 0.00001 2.06095 R20 2.06200 0.00000 -0.00002 0.00002 0.00001 2.06201 R21 2.95364 -0.00001 0.00005 -0.00007 -0.00001 2.95362 R22 2.87283 -0.00000 0.00001 -0.00003 -0.00001 2.87281 R23 2.89694 -0.00001 0.00001 -0.00003 -0.00002 2.89692 R24 2.83804 -0.00001 0.00001 -0.00002 -0.00001 2.83803 R25 2.06576 0.00000 -0.00002 0.00002 0.00001 2.06576 R26 2.06422 -0.00000 0.00000 -0.00001 -0.00000 2.06422 R27 2.06547 0.00000 -0.00001 0.00002 0.00001 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.59177 0.00000 0.00000 -0.00000 0.00000 2.59177 R30 2.04283 0.00000 0.00000 -0.00000 0.00000 2.04283 R31 2.77198 -0.00001 0.00001 -0.00002 -0.00001 2.77197 R32 2.70070 0.00001 -0.00002 0.00004 0.00001 2.70072 R33 2.65138 -0.00001 0.00002 -0.00004 -0.00001 2.65137 R34 2.65093 -0.00001 0.00003 -0.00005 -0.00002 2.65091 R35 2.61888 -0.00000 -0.00000 0.00001 0.00000 2.61888 R36 2.05129 0.00000 -0.00001 0.00001 0.00000 2.05129 R37 2.65112 -0.00001 0.00003 -0.00004 -0.00002 2.65111 R38 2.05059 0.00000 -0.00000 -0.00000 -0.00000 2.05059 R39 2.64940 -0.00000 0.00002 -0.00003 -0.00001 2.64939 R40 2.62039 -0.00000 -0.00001 0.00001 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00001 -0.00000 2.05078 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00001 -0.00001 -0.00000 2.63562 R44 2.63923 0.00001 -0.00000 0.00001 0.00001 2.63923 R45 2.62212 -0.00001 0.00000 -0.00001 -0.00001 2.62211 R46 2.04653 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R47 2.62268 -0.00001 0.00001 -0.00002 -0.00001 2.62268 R48 2.63025 0.00000 -0.00001 0.00001 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.61999 0.00000 0.00000 0.00000 0.00001 2.62000 R51 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 -0.00000 0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 0.00000 1.85202 A3 1.91562 -0.00000 0.00003 -0.00004 -0.00002 1.91561 A4 2.11086 0.00000 -0.00005 0.00004 -0.00001 2.11085 A5 2.25251 0.00000 0.00002 0.00000 0.00002 2.25253 A6 1.78593 0.00000 -0.00005 0.00006 0.00002 1.78594 A7 1.78436 0.00000 -0.00004 0.00005 0.00001 1.78437 A8 1.96168 0.00000 -0.00002 0.00003 0.00001 1.96168 A9 2.01120 -0.00000 0.00006 -0.00007 -0.00001 2.01119 A10 2.12125 0.00000 -0.00003 0.00005 0.00002 2.12127 A11 2.15071 -0.00000 -0.00002 0.00001 -0.00001 2.15070 A12 1.92761 0.00000 0.00000 0.00000 0.00001 1.92762 A13 2.14379 0.00000 -0.00001 0.00001 0.00000 2.14379 A14 2.21175 -0.00000 0.00000 -0.00001 -0.00001 2.21175 A15 1.94245 0.00002 0.00001 0.00004 0.00004 1.94250 A16 1.90409 -0.00001 0.00004 -0.00003 0.00001 1.90409 A17 1.86518 -0.00001 -0.00001 -0.00004 -0.00005 1.86512 A18 1.93422 -0.00000 0.00003 -0.00003 0.00000 1.93422 A19 1.91799 -0.00000 -0.00002 0.00001 -0.00001 1.91798 A20 1.89814 0.00000 -0.00004 0.00006 0.00001 1.89816 A21 1.91730 0.00000 -0.00002 0.00002 0.00000 1.91730 A22 1.93024 -0.00001 0.00001 -0.00005 -0.00005 1.93020 A23 1.87286 -0.00000 -0.00000 -0.00000 -0.00001 1.87286 A24 1.91104 -0.00000 0.00001 -0.00003 -0.00001 1.91103 A25 1.90188 0.00000 0.00000 0.00002 0.00003 1.90191 A26 1.93004 0.00001 -0.00000 0.00004 0.00003 1.93007 A27 1.93926 0.00000 -0.00000 0.00001 0.00000 1.93926 A28 1.91429 -0.00000 -0.00002 0.00002 -0.00001 1.91428 A29 1.89002 -0.00000 0.00004 -0.00004 -0.00000 1.89002 A30 1.91432 -0.00001 0.00005 -0.00006 -0.00001 1.91430 A31 1.90968 0.00000 -0.00003 0.00004 0.00001 1.90969 A32 1.89562 0.00000 -0.00004 0.00004 0.00001 1.89562 A33 1.92078 -0.00000 0.00004 -0.00004 -0.00000 1.92078 A34 1.92946 0.00000 -0.00003 0.00005 0.00002 1.92948 A35 1.92810 0.00000 -0.00000 -0.00001 -0.00001 1.92809 A36 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A37 1.89407 0.00000 0.00001 -0.00001 -0.00000 1.89406 A38 1.89269 -0.00000 -0.00001 0.00001 -0.00000 1.89269 A39 1.98183 0.00000 0.00001 -0.00001 -0.00000 1.98182 A40 2.15465 0.00000 -0.00003 0.00000 -0.00002 2.15463 A41 2.14671 -0.00001 0.00001 0.00001 0.00003 2.14673 A42 1.92651 -0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10869 0.00000 -0.00000 0.00000 0.00000 2.10869 A44 2.24767 0.00000 0.00001 -0.00001 -0.00000 2.24766 A45 1.99046 -0.00000 0.00002 -0.00002 -0.00000 1.99046 A46 2.08365 -0.00000 -0.00001 0.00001 -0.00000 2.08364 A47 2.20901 0.00000 -0.00001 0.00002 0.00001 2.20901 A48 2.11580 0.00000 -0.00001 0.00001 0.00000 2.11580 A49 2.08938 0.00000 -0.00001 0.00001 0.00000 2.08939 A50 2.07800 -0.00000 0.00002 -0.00002 -0.00001 2.07799 A51 2.10705 0.00000 -0.00001 0.00001 0.00000 2.10705 A52 2.09759 0.00000 0.00002 -0.00002 0.00000 2.09759 A53 2.07838 -0.00000 -0.00001 0.00000 -0.00001 2.07837 A54 2.08885 0.00000 -0.00002 0.00003 0.00001 2.08886 A55 2.10203 -0.00000 -0.00002 0.00002 0.00000 2.10203 A56 2.09226 -0.00000 0.00004 -0.00005 -0.00001 2.09225 A57 2.09246 0.00000 -0.00001 0.00002 0.00001 2.09247 A58 2.09402 0.00000 -0.00003 0.00004 0.00001 2.09403 A59 2.09669 -0.00001 0.00004 -0.00006 -0.00002 2.09668 A60 2.08871 0.00000 -0.00003 0.00004 0.00001 2.08872 A61 2.09237 -0.00000 0.00004 -0.00005 -0.00001 2.09236 A62 2.10210 -0.00000 -0.00001 0.00001 0.00000 2.10210 A63 2.10702 0.00000 0.00000 0.00000 0.00000 2.10702 A64 2.08220 0.00000 0.00001 -0.00002 -0.00000 2.08220 A65 2.09393 -0.00000 -0.00002 0.00002 0.00000 2.09394 A66 2.09979 -0.00001 0.00001 -0.00003 -0.00002 2.09977 A67 2.13684 0.00001 0.00001 0.00001 0.00002 2.13686 A68 2.04590 0.00000 -0.00001 0.00001 0.00000 2.04590 A69 2.09392 -0.00000 0.00001 -0.00001 -0.00000 2.09392 A70 2.08715 0.00000 0.00001 -0.00000 0.00001 2.08715 A71 2.10209 -0.00000 -0.00001 0.00001 -0.00000 2.10209 A72 2.07104 -0.00000 -0.00001 0.00001 0.00000 2.07104 A73 2.07690 -0.00001 0.00001 -0.00002 -0.00001 2.07689 A74 2.13525 0.00001 -0.00001 0.00001 0.00001 2.13525 A75 2.06368 -0.00000 0.00000 -0.00001 -0.00001 2.06367 A76 2.09964 0.00000 0.00001 0.00000 0.00001 2.09964 A77 2.11987 0.00000 -0.00001 0.00001 0.00000 2.11987 A78 2.08216 0.00000 -0.00001 0.00001 0.00001 2.08217 A79 2.11964 -0.00000 -0.00001 0.00000 -0.00001 2.11963 A80 2.08138 -0.00000 0.00001 -0.00001 -0.00000 2.08138 A81 2.08351 0.00001 -0.00000 0.00002 0.00001 2.08352 A82 2.05417 -0.00000 -0.00001 0.00000 -0.00001 2.05416 A83 2.14546 -0.00000 0.00001 -0.00002 -0.00001 2.14545 A84 3.14112 0.00000 -0.00025 0.00025 -0.00000 3.14112 A85 3.14294 -0.00003 -0.00001 -0.00044 -0.00045 3.14249 D1 0.00048 0.00000 -0.00001 0.00011 0.00009 0.00058 D2 3.14091 0.00000 -0.00001 0.00012 0.00011 3.14101 D3 0.00769 -0.00000 0.00002 -0.00012 -0.00010 0.00759 D4 -3.10917 -0.00000 0.00001 -0.00006 -0.00006 -3.10923 D5 1.27211 -0.00000 0.00007 -0.00016 -0.00009 1.27202 D6 -0.83935 0.00000 0.00006 -0.00011 -0.00005 -0.83940 D7 -2.94587 0.00000 0.00006 -0.00012 -0.00006 -2.94594 D8 0.00882 0.00000 0.00003 0.00005 0.00007 0.00890 D9 3.06061 0.00000 -0.00001 -0.00004 -0.00004 3.06057 D10 -0.01059 -0.00000 -0.00003 -0.00003 -0.00006 -0.01065 D11 3.13830 -0.00000 0.00006 -0.00006 -0.00000 3.13830 D12 -3.05297 0.00000 0.00002 0.00006 0.00007 -3.05289 D13 0.09593 0.00000 0.00010 0.00003 0.00013 0.09606 D14 -1.56155 0.00000 0.00006 0.00001 0.00007 -1.56148 D15 2.58197 0.00000 -0.00001 0.00005 0.00003 2.58200 D16 0.53260 0.00000 0.00003 0.00001 0.00004 0.53264 D17 1.47113 0.00000 0.00001 -0.00009 -0.00008 1.47105 D18 -0.66854 -0.00000 -0.00006 -0.00006 -0.00011 -0.66865 D19 -2.71791 -0.00000 -0.00002 -0.00009 -0.00010 -2.71801 D20 -0.00454 -0.00000 -0.00002 -0.00005 -0.00007 -0.00461 D21 3.12927 -0.00000 0.00000 -0.00003 -0.00003 3.12924 D22 -0.00150 0.00000 0.00000 0.00003 0.00003 -0.00147 D23 -3.13517 0.00000 -0.00002 0.00002 -0.00000 -3.13517 D24 0.00715 0.00000 0.00001 0.00000 0.00002 0.00717 D25 3.14109 -0.00000 -0.00008 0.00004 -0.00004 3.14105 D26 -0.00860 -0.00000 0.00001 -0.00006 -0.00006 -0.00866 D27 3.13416 -0.00000 0.00001 -0.00008 -0.00007 3.13409 D28 0.01489 -0.00000 0.00001 -0.00003 -0.00002 0.01487 D29 -3.13824 0.00000 0.00001 0.00001 0.00002 -3.13822 D30 0.93582 0.00000 -0.00021 -0.00011 -0.00032 0.93550 D31 3.05880 -0.00001 -0.00020 -0.00018 -0.00038 3.05842 D32 -1.11136 -0.00000 -0.00020 -0.00013 -0.00033 -1.11169 D33 3.05804 0.00000 -0.00014 -0.00015 -0.00028 3.05775 D34 -1.10217 -0.00001 -0.00013 -0.00022 -0.00034 -1.10251 D35 1.01086 0.00000 -0.00012 -0.00017 -0.00029 1.01057 D36 -1.12677 0.00000 -0.00018 -0.00009 -0.00027 -1.12704 D37 0.99621 -0.00000 -0.00018 -0.00016 -0.00033 0.99587 D38 3.10923 0.00000 -0.00017 -0.00011 -0.00028 3.10895 D39 -1.03735 0.00000 -0.00011 0.00011 -0.00001 -1.03736 D40 1.08209 -0.00000 -0.00007 0.00004 -0.00003 1.08206 D41 -3.13512 -0.00000 -0.00010 0.00008 -0.00002 -3.13514 D42 3.13066 0.00000 -0.00010 0.00013 0.00003 3.13069 D43 -1.03308 -0.00000 -0.00006 0.00006 0.00001 -1.03308 D44 1.03289 0.00000 -0.00009 0.00010 0.00001 1.03291 D45 1.03478 0.00000 -0.00011 0.00009 -0.00002 1.03476 D46 -3.12897 -0.00000 -0.00007 0.00003 -0.00004 -3.12901 D47 -1.06300 -0.00000 -0.00010 0.00006 -0.00004 -1.06303 D48 -0.03589 -0.00000 -0.00006 0.00002 -0.00004 -0.03593 D49 -3.13776 -0.00000 -0.00011 0.00012 0.00002 -3.13774 D50 2.03927 0.00000 -0.00008 0.00006 -0.00003 2.03924 D51 -1.06260 0.00000 -0.00013 0.00016 0.00003 -1.06257 D52 -2.14255 0.00000 -0.00007 0.00006 -0.00000 -2.14255 D53 1.03877 0.00000 -0.00011 0.00017 0.00006 1.03883 D54 1.00509 -0.00000 0.00011 -0.00010 0.00001 1.00510 D55 3.10200 -0.00000 0.00011 -0.00010 0.00001 3.10201 D56 -1.08611 -0.00000 0.00007 -0.00006 0.00001 -1.08610 D57 -1.11433 0.00000 0.00011 -0.00009 0.00002 -1.11431 D58 0.98258 0.00000 0.00011 -0.00008 0.00003 0.98260 D59 3.07765 0.00000 0.00007 -0.00004 0.00003 3.07768 D60 3.09117 -0.00000 0.00014 -0.00013 0.00001 3.09118 D61 -1.09511 -0.00000 0.00014 -0.00012 0.00002 -1.09509 D62 0.99996 0.00000 0.00011 -0.00008 0.00002 0.99999 D63 2.33858 -0.00000 0.00016 -0.00008 0.00008 2.33867 D64 -0.80429 0.00000 0.00016 -0.00006 0.00010 -0.80419 D65 -1.81024 0.00000 0.00017 -0.00010 0.00007 -1.81017 D66 1.33007 0.00000 0.00017 -0.00008 0.00009 1.33016 D67 0.27608 0.00000 0.00014 -0.00006 0.00008 0.27617 D68 -2.86679 0.00000 0.00014 -0.00004 0.00010 -2.86669 D69 -0.01422 0.00000 -0.00002 0.00011 0.00009 -0.01413 D70 3.13990 0.00000 -0.00002 0.00007 0.00005 3.13995 D71 3.10013 0.00000 -0.00001 0.00005 0.00004 3.10017 D72 -0.02894 0.00000 -0.00001 0.00001 -0.00000 -0.02894 D73 2.85410 0.00000 0.00001 0.00013 0.00014 2.85424 D74 -0.28554 0.00000 0.00003 0.00011 0.00014 -0.28540 D75 -0.30062 0.00000 0.00001 0.00017 0.00019 -0.30044 D76 2.84292 0.00000 0.00003 0.00016 0.00019 2.84311 D77 3.13232 0.00000 0.00001 0.00000 0.00001 3.13233 D78 -0.02947 0.00000 0.00004 -0.00002 0.00002 -0.02945 D79 -0.01122 0.00000 -0.00000 0.00002 0.00001 -0.01120 D80 3.11018 0.00000 0.00002 -0.00001 0.00001 3.11020 D81 -3.13572 -0.00000 -0.00002 0.00000 -0.00001 -3.13573 D82 -0.00249 -0.00000 -0.00002 0.00000 -0.00002 -0.00251 D83 0.00779 -0.00000 -0.00000 -0.00001 -0.00001 0.00777 D84 3.14101 -0.00000 -0.00000 -0.00001 -0.00001 3.14100 D85 0.00690 -0.00000 0.00001 -0.00002 -0.00001 0.00689 D86 3.13832 0.00000 0.00001 -0.00002 -0.00000 3.13832 D87 -3.11472 -0.00000 -0.00002 0.00001 -0.00001 -3.11473 D88 0.01671 0.00000 -0.00001 0.00001 -0.00000 0.01670 D89 3.13887 0.00000 -0.00001 0.00002 0.00001 3.13888 D90 0.00093 0.00000 -0.00001 0.00002 0.00001 0.00094 D91 0.00739 0.00000 -0.00001 0.00001 0.00000 0.00740 D92 -3.13054 0.00000 -0.00001 0.00001 -0.00000 -3.13055 D93 3.14094 -0.00000 0.00000 -0.00001 -0.00001 3.14093 D94 0.00291 -0.00000 0.00001 -0.00001 -0.00000 0.00291 D95 -0.00431 -0.00000 0.00000 -0.00001 -0.00001 -0.00432 D96 3.14085 -0.00000 0.00001 -0.00001 0.00000 3.14085 D97 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D98 -3.13329 0.00000 0.00000 0.00001 0.00001 -3.13328 D99 3.13789 -0.00000 -0.00001 0.00001 0.00000 3.13789 D100 0.00472 -0.00000 -0.00001 0.00001 0.00000 0.00472 D101 -3.10309 0.00000 0.00001 0.00004 0.00005 -3.10304 D102 0.03153 0.00000 0.00002 0.00002 0.00004 0.03157 D103 0.00080 -0.00000 0.00006 -0.00006 -0.00000 0.00080 D104 3.13541 -0.00000 0.00007 -0.00009 -0.00002 3.13540 D105 -0.02851 0.00000 0.00003 -0.00003 0.00001 -0.02851 D106 3.10173 -0.00000 -0.00002 -0.00004 -0.00006 3.10166 D107 -3.13154 0.00000 -0.00001 0.00008 0.00007 -3.13148 D108 -0.00130 -0.00000 -0.00007 0.00006 -0.00000 -0.00130 D109 3.13960 -0.00000 -0.00002 0.00001 -0.00001 3.13959 D110 0.00032 0.00000 -0.00002 0.00003 0.00001 0.00033 D111 0.00504 -0.00000 -0.00003 0.00004 0.00000 0.00505 D112 -3.13424 0.00000 -0.00003 0.00006 0.00003 -3.13421 D113 -3.14025 0.00000 -0.00001 0.00002 0.00001 -3.14024 D114 0.00051 0.00000 0.00000 0.00001 0.00001 0.00052 D115 -0.00097 -0.00000 -0.00002 -0.00000 -0.00002 -0.00099 D116 3.13979 -0.00000 -0.00000 -0.00001 -0.00002 3.13977 D117 0.00049 0.00000 0.00001 0.00000 0.00001 0.00050 D118 3.14118 -0.00000 0.00000 -0.00001 -0.00001 3.14117 D119 -3.14027 0.00000 -0.00001 0.00001 0.00001 -3.14026 D120 0.00043 -0.00000 -0.00001 0.00001 -0.00001 0.00042 D121 3.13108 -0.00000 -0.00002 -0.00005 -0.00007 3.13101 D122 0.00066 -0.00000 0.00003 -0.00003 0.00000 0.00066 D123 -0.00963 -0.00000 -0.00001 -0.00004 -0.00005 -0.00968 D124 -3.14005 0.00000 0.00004 -0.00002 0.00002 -3.14004 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002148 0.000006 NO RMS Displacement 0.000410 0.000004 NO Predicted change in Energy=-1.644243D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995973 7.980496 6.702053 2 9 0 -2.021160 10.794870 2.824906 3 9 0 2.455886 9.486444 0.047640 4 8 0 1.048753 8.394533 4.499095 5 7 0 1.085127 11.152899 5.100012 6 7 0 2.101404 10.866549 5.939753 7 7 0 2.715807 12.471109 4.466950 8 7 0 -0.528615 7.361620 6.474923 9 7 0 3.815471 4.272657 11.916815 10 6 0 3.051826 11.683975 5.521513 11 6 0 1.469803 12.101744 4.227550 12 6 0 -0.145270 10.402390 5.142127 13 6 0 -0.085483 9.167017 4.200778 14 6 0 -1.387778 8.319337 4.369315 15 6 0 -1.374549 7.097004 3.444237 16 6 0 -1.518756 7.871837 5.796918 17 6 0 -2.201536 7.295390 8.059118 18 6 0 -0.887659 7.036450 7.762956 19 6 0 3.017420 4.744111 11.214042 20 6 0 0.112806 6.453877 8.663714 21 6 0 -0.089072 6.421943 10.051790 22 6 0 0.858229 5.859147 10.892309 23 6 0 2.036049 5.322579 10.351036 24 6 0 2.253641 5.356878 8.966451 25 6 0 1.296880 5.918934 8.134887 26 6 0 0.058409 9.646081 2.765202 27 6 0 1.198967 9.328218 2.028106 28 6 0 1.343875 9.807422 0.734006 29 6 0 0.385270 10.606188 0.126380 30 6 0 -0.758004 10.929852 0.851269 31 6 0 -0.900492 10.449241 2.143915 32 1 0 4.020896 11.717076 6.000700 33 1 0 0.818198 12.487648 3.456610 34 1 0 0.858032 7.949115 5.348903 35 1 0 -2.243785 8.952769 4.122324 36 1 0 -2.739563 7.102335 8.976644 37 1 0 -0.985253 6.856847 10.483094 38 1 0 0.698681 5.839668 11.965466 39 1 0 3.166497 4.941264 8.552109 40 1 0 1.456744 5.941074 7.062262 41 1 0 1.969841 8.712498 2.474744 42 1 0 0.533372 10.964074 -0.886764 43 1 0 -1.540088 11.550867 0.427294 44 1 0 -0.972769 11.058207 4.869042 45 1 0 -0.281966 10.076289 6.174416 46 1 0 -0.494499 6.482764 3.647766 47 1 0 -2.270085 6.489575 3.598219 48 1 0 -1.344883 7.410150 2.397363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889093 0.000000 3 F 8.733377 5.428547 0.000000 4 O 4.624312 4.241331 4.794554 0.000000 5 N 5.411658 3.866950 5.493861 2.823296 0.000000 6 N 5.907084 5.167488 6.061958 3.048676 1.349066 7 N 7.601692 5.286297 5.339109 4.404381 2.190334 8 N 2.553909 5.228529 7.398114 2.731098 4.343770 9 N 9.345458 12.620155 13.034929 8.925646 10.062868 10 C 7.189249 5.813552 5.928539 3.984729 2.080292 11 C 6.561326 3.982731 5.028301 3.740913 1.345166 12 C 4.052832 3.007078 5.792993 2.422946 1.441843 13 C 4.016859 2.879196 4.879462 1.404356 2.474404 14 C 2.853554 2.985738 5.900235 2.441144 3.831220 15 C 3.744722 3.804719 5.649648 2.944266 5.024129 16 C 1.735871 4.198736 7.173488 2.923980 4.246322 17 C 1.715263 6.298878 9.522399 4.944316 5.868461 18 C 2.541992 6.308318 8.758303 4.030741 5.284724 19 C 8.184933 11.505502 12.144694 7.892512 9.065743 20 C 3.980350 7.582196 9.429911 4.688944 5.977139 21 C 4.701052 8.665062 10.768054 6.001514 6.948438 22 C 6.075626 9.886112 11.546282 6.880237 7.850223 23 C 6.760240 10.151332 11.120881 6.682579 7.903805 24 C 6.290415 9.250094 9.830534 5.535013 7.064604 25 C 4.973092 7.935996 8.914818 4.405581 6.053899 26 C 5.253781 2.376528 3.627468 2.356595 2.962429 27 C 6.423368 3.627006 2.350985 2.645773 3.574776 28 C 7.601942 4.082937 1.345621 4.032275 4.575944 29 C 7.846435 3.620573 2.355309 4.944923 5.052297 30 C 6.923792 2.347132 3.613632 4.795712 4.636669 31 C 5.591276 1.356136 4.072668 3.683511 3.629920 32 H 7.980625 6.887856 6.547052 4.704013 3.122223 33 H 6.737597 3.365486 4.828077 4.230073 2.133910 34 H 4.084772 4.770600 5.746295 0.978235 3.221451 35 H 2.857639 2.264110 6.242978 3.360713 4.108296 36 H 2.451668 7.210742 10.602065 6.005794 6.787017 37 H 4.427398 8.673463 11.298448 6.504606 7.191669 38 H 6.777693 10.747157 12.586553 7.899150 8.689892 39 H 7.115875 9.694190 9.669003 5.730342 7.404963 40 H 4.910772 7.321908 7.922932 3.571518 5.581366 41 H 6.562415 4.515194 2.593466 2.246665 3.691924 42 H 8.885278 4.508964 2.598570 5.989628 6.015112 43 H 7.364764 2.559591 4.513733 5.765770 5.374422 44 H 4.114072 2.312350 6.121440 3.364308 2.072980 45 H 3.469378 3.841923 6.736553 2.721363 2.045086 46 H 4.222469 4.647800 5.539654 2.600240 5.139493 47 H 3.519026 4.381271 6.627416 3.931301 5.937964 48 H 4.645617 3.477998 4.927275 3.334034 5.217032 6 7 8 9 10 6 N 0.000000 7 N 2.263019 0.000000 8 N 4.414514 6.376921 0.000000 9 N 9.063261 11.132132 7.617543 0.000000 10 C 1.321519 1.358158 5.693093 9.818893 0.000000 11 C 2.203694 1.321465 5.613657 11.221478 2.086066 12 C 2.428825 3.594610 3.342093 9.957785 3.465230 13 C 3.270308 4.339942 2.937271 9.935262 4.233453 14 C 4.596624 5.838335 2.467583 10.020687 5.688448 15 C 5.702571 6.830663 3.157639 10.329464 6.704340 16 C 4.700453 6.391686 1.303991 8.880384 5.958059 17 C 5.979981 7.991996 2.304935 7.760355 7.300474 18 C 5.189241 7.306445 1.376109 6.856568 6.491772 19 C 8.132740 10.262589 6.471860 1.163204 8.975956 20 C 5.553932 7.784313 2.454837 5.389816 6.772384 21 C 6.439064 8.697712 3.724267 4.831481 7.620868 22 C 7.151738 9.404992 4.867654 3.508824 8.221066 23 C 7.085145 9.283643 5.075376 2.592362 8.051301 24 C 6.288127 8.430385 4.238827 3.509914 7.248230 25 C 5.472181 7.641866 2.858191 4.832857 6.568505 26 C 3.967511 4.235387 4.396065 11.257940 4.550914 27 C 4.299050 4.257526 5.160061 11.410142 4.602887 28 C 5.366134 4.786679 6.515082 12.719969 5.418373 29 C 6.066977 5.267816 7.187935 13.816449 6.113887 30 C 5.837198 5.245568 6.664112 13.699680 6.074100 31 C 4.857356 4.749954 5.331916 12.485995 5.343553 32 H 2.100372 2.150398 6.316086 9.511151 1.081578 33 H 3.231188 2.149879 6.099203 12.167365 3.146238 34 H 3.225910 4.967655 1.880390 8.087043 4.334940 35 H 5.083922 6.090570 3.317873 10.925755 6.120516 36 H 6.843024 8.883814 3.348750 7.721408 8.152886 37 H 6.800522 9.022847 4.065556 5.637423 8.013517 38 H 7.971598 10.211393 5.828263 3.488878 9.012088 39 H 6.562608 8.578474 4.881258 3.491339 7.393362 40 H 5.092732 7.138785 2.510890 5.649238 6.156225 41 H 4.082098 4.318855 4.905975 10.595813 4.391260 42 H 7.004967 5.974649 8.264377 14.814819 6.922925 43 H 6.641984 5.939554 7.426081 14.617231 6.859625 44 H 3.260934 3.970335 4.054736 10.892292 4.124884 45 H 2.521909 4.199672 2.742366 9.134893 3.758338 46 H 5.586545 6.843786 2.960806 9.583193 6.568101 47 H 6.614423 7.835341 3.473989 10.542664 7.681379 48 H 6.030929 6.810705 4.158743 11.273557 6.881638 11 12 13 14 15 11 C 0.000000 12 C 2.516489 0.000000 13 C 3.321484 1.554303 0.000000 14 C 4.742623 2.545619 1.562991 0.000000 15 C 5.809591 3.914018 2.553233 1.532985 0.000000 16 C 5.411702 2.952781 2.505878 1.501819 2.481183 17 C 7.159656 4.731862 4.781993 3.914756 4.692590 18 C 6.611651 4.330062 4.227518 3.662337 4.346500 19 C 10.263575 8.881829 8.853021 8.890349 9.230134 20 C 7.308857 5.297068 5.226686 4.916661 5.465234 21 C 8.283236 6.320752 6.462954 6.130029 6.765199 22 C 9.152215 7.396800 7.523907 7.324379 7.873460 23 C 9.152857 7.595746 7.556869 7.515593 7.904722 24 C 8.280386 6.770333 6.534546 6.570369 6.832763 25 C 7.316032 5.580124 5.285658 5.210456 5.525086 26 C 3.187598 2.502651 1.520226 2.534736 3.002041 27 C 3.550121 3.557801 2.529091 3.631853 3.688729 28 C 4.181462 4.690743 3.804167 4.784537 4.699100 29 C 4.498055 5.047844 4.346670 5.135746 5.139991 30 C 4.211381 4.366363 3.844358 4.425840 4.668441 31 C 3.562387 3.092221 2.557151 3.118709 3.626714 32 H 3.130512 4.452245 5.157990 6.592405 7.549264 33 H 1.080675 2.849129 3.520939 4.803559 5.819565 34 H 4.344655 2.658558 1.921379 2.477967 3.055858 35 H 4.870098 2.746847 2.170329 1.093155 2.158527 36 H 8.078784 5.685441 5.840886 4.953372 5.698318 37 H 8.524557 6.465476 6.753811 6.299142 7.053704 38 H 9.984166 8.251584 8.483899 8.258545 8.859487 39 H 8.535400 7.240143 6.882328 7.046173 7.166496 40 H 6.781565 5.114363 4.579658 4.582511 4.737351 41 H 3.848293 3.800574 2.722157 3.875253 3.838578 42 H 5.322350 6.092912 5.430974 6.189654 6.111625 43 H 4.879021 5.049174 4.694443 5.099560 5.382030 44 H 2.732515 1.090608 2.193274 2.814848 4.228785 45 H 3.310808 1.091168 2.181887 2.751017 4.186139 46 H 5.980600 4.209340 2.770980 2.166006 1.092338 47 H 6.773423 4.712601 3.507743 2.172805 1.093008 48 H 5.769150 4.233946 2.815133 2.171878 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432289 0.000000 18 C 2.227434 1.371508 0.000000 19 C 7.726889 6.610603 5.693370 0.000000 20 C 3.590422 2.535716 1.466863 4.226613 0.000000 21 C 4.717004 3.032516 2.500824 3.717021 1.403042 22 C 5.971934 4.410433 3.771872 2.451311 2.424045 23 C 6.314693 5.205957 4.264221 1.429159 2.797455 24 C 5.531902 4.942639 3.759937 2.451634 2.424507 25 C 4.148221 3.760224 2.481811 3.717750 1.402803 26 C 3.850544 6.217608 5.716884 10.206271 6.707128 27 C 4.869395 7.215879 6.518797 10.426036 7.312515 28 C 6.129781 8.516895 7.878081 11.758785 8.697244 29 C 6.577004 8.976708 8.525296 12.815164 9.497473 30 C 5.864269 8.200378 7.933903 12.645327 9.045826 31 C 4.513279 6.828552 6.574262 11.409021 7.713461 32 H 6.746490 7.906140 7.007690 8.764026 7.075739 33 H 5.678389 7.567127 7.153329 11.179298 8.001118 34 H 2.419879 4.139273 3.115774 7.023879 3.712018 35 H 2.120930 4.271655 4.331923 9.781899 5.694050 36 H 3.491871 1.081017 2.215159 6.611356 2.941841 37 H 4.824425 2.747239 2.727807 4.584684 2.162928 38 H 6.862778 5.078379 4.648640 2.672346 3.409115 39 H 6.175025 5.882238 4.631279 2.673384 3.409616 40 H 3.765972 4.026277 2.680867 4.594095 2.152623 41 H 4.890180 7.112933 6.240163 9.655095 6.844948 42 H 7.644917 10.048272 9.605374 13.830689 10.570260 43 H 6.509114 8.763066 8.638145 13.544620 9.825985 44 H 3.363332 5.083821 4.955452 9.800431 6.064475 45 H 2.555732 3.869141 3.482951 8.044620 4.412972 46 H 2.756353 4.799413 4.170843 8.520859 5.052662 47 H 2.703594 4.533614 4.422127 9.434253 5.598097 48 H 3.435165 5.727347 5.397990 10.191727 6.504343 21 22 23 24 25 21 C 0.000000 22 C 1.385854 0.000000 23 C 2.411284 1.402905 0.000000 24 C 2.792961 2.430716 1.401998 0.000000 25 C 2.418347 2.792735 2.411084 1.386650 0.000000 26 C 7.969390 9.001691 8.952575 7.853139 6.652740 27 C 8.630468 9.524948 9.274535 8.063777 6.994681 28 C 10.016781 10.909438 10.633916 9.402561 8.360358 29 C 10.781775 11.775539 11.626916 10.449541 9.324032 30 C 10.267342 11.364275 11.379535 10.294864 9.076505 31 C 8.911342 10.034762 10.112505 9.078970 7.825846 32 H 7.832088 8.261091 7.984650 7.236780 6.752294 33 H 9.006237 9.961337 10.017708 9.125060 8.078577 34 H 5.034522 5.924299 5.771287 4.664126 3.475044 35 H 6.797531 8.063850 8.384039 7.524815 6.151514 36 H 2.940063 4.261384 5.278537 5.289500 4.289740 37 H 1.085497 2.135717 3.391118 3.878214 3.406155 38 H 2.149827 1.085127 2.159240 3.412488 3.877816 39 H 3.878168 3.412792 2.158577 1.085228 2.150669 40 H 3.399715 3.877395 3.396199 2.145289 1.084698 41 H 8.179083 8.957271 8.575075 7.313206 6.347763 42 H 11.860453 12.841821 12.663833 11.466727 10.364679 43 H 11.001919 12.151713 12.249937 11.210489 9.958616 44 H 7.009760 8.164711 8.485438 7.726812 6.498398 45 H 5.331555 6.429840 6.739073 6.041324 4.860021 46 H 6.417133 7.396092 7.258343 6.091659 4.864278 47 H 6.812486 7.961629 8.093529 7.110908 5.799157 48 H 7.819454 8.911982 8.890982 7.766480 6.490132 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409192 1.387563 0.000000 29 C 2.827017 2.431435 1.387862 0.000000 30 C 2.444941 2.789250 2.385685 1.391868 0.000000 31 C 1.396622 2.382820 2.727078 2.397553 1.386443 32 H 5.518947 5.426917 6.208967 6.997105 7.069246 33 H 3.021561 3.488210 3.856490 3.849383 3.420372 34 H 3.192898 3.611904 4.998661 5.878629 5.632502 35 H 2.760899 4.047130 5.008237 5.060958 4.100758 36 H 7.271953 8.291487 9.588172 10.018420 9.197728 37 H 8.272540 9.075533 10.448705 11.099433 10.460070 38 H 9.977153 10.543784 11.929167 12.766436 12.310860 39 H 8.079839 8.104267 9.387447 10.527084 10.515124 40 H 5.843556 6.073048 7.416752 8.427206 8.268582 41 H 2.146978 1.082978 2.149618 3.407600 3.872140 42 H 3.911464 3.408154 2.149804 1.084656 2.165544 43 H 3.413094 3.873654 3.383920 2.165634 1.084928 44 H 2.735612 3.972432 4.902022 4.953931 4.025556 45 H 3.453068 4.465945 5.684515 6.107761 5.412124 46 H 3.330345 3.686154 4.787793 5.493339 5.259888 47 H 4.009904 4.749470 5.680892 6.004255 5.435825 48 H 2.665317 3.207258 3.967756 4.285493 3.888848 31 32 33 34 35 31 C 0.000000 32 H 6.379831 0.000000 33 H 2.971896 4.162144 0.000000 34 H 4.428880 4.962466 4.917381 0.000000 35 H 2.820987 7.100417 4.723800 3.483258 0.000000 36 H 7.827525 8.709528 8.492940 5.178826 5.218651 37 H 9.080439 8.293082 9.183127 5.563333 6.814410 38 H 10.966694 9.008855 10.798636 6.946515 8.936687 39 H 9.377801 7.290495 9.403537 4.963538 8.061409 40 H 7.076034 6.408119 7.501073 2.706711 5.604236 41 H 3.371132 5.066229 4.067198 3.174848 4.530663 42 H 3.392054 7.756739 4.611649 6.933897 6.070331 43 H 2.137627 7.874961 3.951686 6.553306 4.571494 44 H 2.793274 5.162504 2.691807 3.639855 2.570202 45 H 4.094705 4.608360 3.796245 2.550674 3.053214 46 H 4.261377 7.302268 6.149662 2.621716 3.063680 47 H 4.435058 8.524970 6.747919 3.870435 2.518472 48 H 3.081848 7.766931 5.619778 3.722218 2.482577 36 37 38 39 40 36 H 0.000000 37 H 2.325351 0.000000 38 H 4.727463 2.463273 0.000000 39 H 6.303332 4.963385 4.306768 0.000000 40 H 4.756299 4.301637 4.962494 2.478410 0.000000 41 H 8.188151 8.735542 9.997140 7.251797 5.384179 42 H 11.086566 12.183973 13.837148 11.502170 9.448289 43 H 9.711826 11.111290 13.067489 11.482656 9.190951 44 H 5.970166 7.012072 8.965831 8.253210 6.074355 45 H 4.768298 5.424401 7.242022 6.626749 4.572897 46 H 5.815593 6.863125 8.427419 6.311236 3.969832 47 H 5.433538 7.013357 8.902065 7.516297 5.117587 48 H 6.732520 8.112615 9.909145 8.020526 5.636362 41 42 43 44 45 41 H 0.000000 42 H 4.293341 0.000000 43 H 4.956611 2.523947 0.000000 44 H 4.460265 5.950346 4.504851 0.000000 45 H 4.540720 7.163324 6.065201 1.773520 0.000000 46 H 3.524297 6.457602 6.095109 4.759720 4.398018 47 H 4.917374 6.927885 6.017004 4.916341 4.842926 48 H 3.562232 5.190732 4.589642 4.422214 4.743862 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.773895 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328895 0.0737943 0.0661654 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9927615249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9383679056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000244 -0.000073 0.000077 Rot= 1.000000 0.000002 0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090528 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001156 -0.000001799 0.000001951 2 9 0.000002572 -0.000003431 -0.000002419 3 9 0.000008440 0.000001488 -0.000003138 4 8 0.000006646 0.000001448 -0.000003408 5 7 -0.000002739 0.000008146 -0.000001468 6 7 0.000001455 0.000000735 0.000009421 7 7 -0.000001020 0.000005354 0.000001288 8 7 -0.000007789 0.000003178 -0.000007632 9 7 -0.000006426 0.000003317 -0.000004380 10 6 -0.000009533 -0.000002188 -0.000002578 11 6 -0.000007041 -0.000007053 0.000004901 12 6 0.000000380 -0.000009177 -0.000004856 13 6 -0.000005310 0.000006079 -0.000003597 14 6 0.000010582 0.000001228 0.000002817 15 6 0.000000136 0.000001121 0.000002290 16 6 0.000002464 -0.000011627 0.000000585 17 6 -0.000002402 -0.000002410 -0.000005420 18 6 0.000004300 -0.000003003 0.000005380 19 6 0.000010606 -0.000000720 0.000009747 20 6 0.000000785 -0.000000201 -0.000003045 21 6 0.000000327 -0.000003425 -0.000004463 22 6 -0.000000401 -0.000000077 -0.000005096 23 6 -0.000003556 0.000000394 -0.000001192 24 6 -0.000003219 0.000002685 0.000000828 25 6 -0.000000832 0.000003422 0.000002761 26 6 0.000002225 0.000000403 0.000001025 27 6 0.000006194 -0.000000442 0.000000180 28 6 -0.000012168 0.000004985 0.000008551 29 6 0.000008519 0.000000483 -0.000005065 30 6 0.000001877 -0.000001906 0.000002367 31 6 -0.000006105 0.000004782 0.000001438 32 1 -0.000003109 0.000003936 0.000002235 33 1 -0.000001608 0.000003167 -0.000000029 34 1 0.000000521 -0.000004512 0.000006555 35 1 -0.000001390 0.000001265 -0.000001955 36 1 -0.000001821 -0.000002463 -0.000001965 37 1 -0.000001621 -0.000002772 0.000000951 38 1 -0.000001613 -0.000001234 0.000000438 39 1 0.000001766 0.000001546 0.000000659 40 1 0.000002605 -0.000000176 -0.000000352 41 1 0.000000494 0.000003111 0.000000329 42 1 0.000000492 0.000001410 0.000001804 43 1 -0.000000706 -0.000000562 -0.000000771 44 1 -0.000001624 0.000002125 -0.000002519 45 1 -0.000000602 -0.000001050 0.000002487 46 1 0.000002713 0.000000456 -0.000000604 47 1 0.000002498 -0.000003907 -0.000002460 48 1 0.000002883 -0.000002126 -0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012168 RMS 0.000004076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010313 RMS 0.000002097 Search for a local minimum. Step number 13 out of a maximum of 270 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= -1.34D-08 DEPred=-1.64D-08 R= 8.15D-01 Trust test= 8.15D-01 RLast= 1.22D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00321 0.00392 0.00746 0.00837 Eigenvalues --- 0.01014 0.01164 0.01309 0.01603 0.01638 Eigenvalues --- 0.01802 0.01886 0.02044 0.02064 0.02125 Eigenvalues --- 0.02132 0.02160 0.02168 0.02171 0.02176 Eigenvalues --- 0.02187 0.02201 0.02204 0.02216 0.02217 Eigenvalues --- 0.02228 0.02240 0.02244 0.02252 0.02344 Eigenvalues --- 0.02369 0.02453 0.02521 0.02566 0.03206 Eigenvalues --- 0.04494 0.04800 0.04868 0.05133 0.05449 Eigenvalues --- 0.05575 0.05637 0.05840 0.06046 0.06709 Eigenvalues --- 0.06820 0.08401 0.08447 0.09379 0.12544 Eigenvalues --- 0.15622 0.15744 0.15964 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16012 0.16028 0.16193 0.16377 0.16870 Eigenvalues --- 0.18827 0.19687 0.20763 0.22028 0.22334 Eigenvalues --- 0.22556 0.22931 0.23384 0.23494 0.23765 Eigenvalues --- 0.24237 0.24646 0.24876 0.24974 0.25004 Eigenvalues --- 0.25021 0.25099 0.25491 0.25855 0.26025 Eigenvalues --- 0.27051 0.28306 0.29049 0.30166 0.30441 Eigenvalues --- 0.31152 0.33095 0.34218 0.34454 0.34503 Eigenvalues --- 0.34541 0.34611 0.34774 0.34995 0.35282 Eigenvalues --- 0.35360 0.35389 0.35398 0.35432 0.35436 Eigenvalues --- 0.35650 0.35879 0.35912 0.36105 0.36592 Eigenvalues --- 0.40185 0.40978 0.41589 0.41982 0.42324 Eigenvalues --- 0.42892 0.43464 0.44976 0.45380 0.46303 Eigenvalues --- 0.46540 0.46730 0.46902 0.47024 0.47415 Eigenvalues --- 0.47737 0.47847 0.49074 0.49606 0.52353 Eigenvalues --- 0.52934 0.53879 0.54267 0.56088 0.59563 Eigenvalues --- 0.63468 0.66579 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.82798781D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84843 0.25150 -0.09993 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019029 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28032 0.00000 0.00000 0.00000 0.00001 3.28033 R2 3.24138 -0.00000 0.00000 -0.00001 -0.00001 3.24137 R3 2.56273 -0.00000 0.00000 -0.00001 -0.00001 2.56272 R4 2.54285 0.00001 -0.00000 0.00002 0.00002 2.54287 R5 2.65385 0.00001 -0.00000 0.00002 0.00002 2.65386 R6 1.84860 0.00001 -0.00000 0.00002 0.00002 1.84861 R7 2.54937 0.00000 -0.00000 0.00001 0.00001 2.54938 R8 2.54200 -0.00001 0.00000 -0.00001 -0.00001 2.54198 R9 2.72469 -0.00000 0.00000 -0.00000 -0.00000 2.72469 R10 2.49731 -0.00000 -0.00000 -0.00000 -0.00001 2.49730 R11 2.56655 -0.00000 0.00000 -0.00000 0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 0.00000 0.00000 2.49721 R13 2.46419 -0.00001 0.00000 -0.00002 -0.00002 2.46417 R14 2.60047 0.00000 0.00000 0.00000 0.00000 2.60047 R15 2.19814 -0.00001 0.00000 -0.00001 -0.00001 2.19813 R16 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R18 2.93721 -0.00001 0.00000 -0.00002 -0.00002 2.93719 R19 2.06095 0.00000 -0.00000 0.00001 0.00001 2.06096 R20 2.06201 0.00000 -0.00000 0.00001 0.00001 2.06202 R21 2.95362 -0.00000 0.00001 -0.00001 0.00000 2.95362 R22 2.87281 -0.00000 -0.00000 -0.00001 -0.00001 2.87280 R23 2.89692 -0.00000 -0.00000 -0.00001 -0.00001 2.89691 R24 2.83803 -0.00000 -0.00000 -0.00001 -0.00001 2.83802 R25 2.06576 0.00000 -0.00000 0.00001 0.00001 2.06577 R26 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 -0.00000 0.00001 0.00001 2.06549 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.59177 0.00000 -0.00000 0.00001 0.00001 2.59178 R30 2.04283 0.00000 -0.00000 0.00000 0.00000 2.04283 R31 2.77197 -0.00000 0.00000 -0.00002 -0.00001 2.77196 R32 2.70072 0.00001 -0.00000 0.00002 0.00001 2.70073 R33 2.65137 -0.00000 0.00000 -0.00001 -0.00001 2.65136 R34 2.65091 -0.00000 0.00000 -0.00001 -0.00001 2.65090 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R37 2.65111 -0.00000 0.00000 -0.00001 -0.00001 2.65110 R38 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63563 R44 2.63923 0.00000 -0.00000 0.00001 0.00001 2.63924 R45 2.62211 -0.00000 0.00000 -0.00001 -0.00001 2.62211 R46 2.04653 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R47 2.62268 -0.00000 0.00000 -0.00001 -0.00001 2.62267 R48 2.63025 0.00000 -0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 -0.00000 0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00002 0.00002 1.85204 A3 1.91561 0.00000 -0.00000 0.00001 0.00001 1.91562 A4 2.11085 0.00000 -0.00001 0.00001 0.00000 2.11085 A5 2.25253 -0.00001 0.00000 -0.00002 -0.00002 2.25251 A6 1.78594 -0.00001 0.00000 -0.00002 -0.00002 1.78592 A7 1.78437 -0.00000 0.00000 -0.00001 -0.00001 1.78436 A8 1.96168 0.00000 -0.00000 0.00001 0.00001 1.96169 A9 2.01119 0.00000 -0.00000 0.00002 0.00002 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15070 -0.00000 0.00000 -0.00002 -0.00002 2.15068 A12 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A13 2.14379 0.00000 -0.00001 0.00002 0.00001 2.14380 A14 2.21175 -0.00000 0.00001 -0.00002 -0.00001 2.21173 A15 1.94250 -0.00000 -0.00001 0.00002 0.00001 1.94251 A16 1.90409 -0.00000 0.00000 -0.00004 -0.00004 1.90406 A17 1.86512 0.00000 0.00000 -0.00001 -0.00000 1.86512 A18 1.93422 0.00000 -0.00000 -0.00001 -0.00001 1.93421 A19 1.91798 0.00000 0.00001 0.00001 0.00002 1.91800 A20 1.89816 0.00000 -0.00000 0.00002 0.00002 1.89817 A21 1.91730 0.00000 0.00000 0.00001 0.00001 1.91731 A22 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A23 1.87286 -0.00000 0.00000 -0.00000 0.00000 1.87286 A24 1.91103 -0.00000 0.00000 -0.00003 -0.00002 1.91100 A25 1.90191 -0.00000 -0.00001 -0.00000 -0.00001 1.90190 A26 1.93007 0.00000 0.00000 0.00002 0.00002 1.93009 A27 1.93926 0.00000 -0.00000 0.00001 0.00001 1.93927 A28 1.91428 0.00000 -0.00001 0.00002 0.00001 1.91429 A29 1.89002 -0.00000 0.00000 -0.00001 -0.00001 1.89001 A30 1.91430 -0.00000 0.00001 -0.00003 -0.00001 1.91429 A31 1.90969 0.00000 -0.00000 0.00001 0.00000 1.90969 A32 1.89562 0.00000 -0.00000 -0.00000 -0.00000 1.89562 A33 1.92078 -0.00000 0.00001 -0.00001 -0.00000 1.92077 A34 1.92948 0.00000 -0.00000 0.00002 0.00001 1.92949 A35 1.92809 0.00000 -0.00001 0.00001 0.00001 1.92809 A36 1.89795 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-0.00001 -0.00101 D116 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D117 0.00050 0.00000 -0.00000 0.00002 0.00001 0.00051 D118 3.14117 0.00000 -0.00000 0.00002 0.00002 3.14119 D119 -3.14026 -0.00000 -0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00001 -0.00002 -0.00001 3.13100 D122 0.00066 -0.00000 0.00000 -0.00001 -0.00001 0.00065 D123 -0.00968 0.00000 0.00001 -0.00002 -0.00001 -0.00970 D124 -3.14004 -0.00000 -0.00000 -0.00001 -0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001025 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-4.099260D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995975 7.980641 6.702149 2 9 0 -2.021118 10.794823 2.824893 3 9 0 2.456047 9.486463 0.047791 4 8 0 1.048737 8.394440 4.499155 5 7 0 1.085107 11.152936 5.099927 6 7 0 2.101512 10.866621 5.939534 7 7 0 2.715656 12.471177 4.466600 8 7 0 -0.528673 7.361586 6.474957 9 7 0 3.815486 4.272585 11.916753 10 6 0 3.051849 11.684051 5.521117 11 6 0 1.469628 12.101768 4.227392 12 6 0 -0.145232 10.402344 5.142166 13 6 0 -0.085471 9.166975 4.200827 14 6 0 -1.387804 8.319355 4.369376 15 6 0 -1.374657 7.097033 3.444293 16 6 0 -1.518794 7.871835 5.796966 17 6 0 -2.201556 7.295488 8.059194 18 6 0 -0.887698 7.036465 7.763009 19 6 0 3.017439 4.744068 11.214001 20 6 0 0.112766 6.453864 8.663739 21 6 0 -0.089205 6.421667 10.051791 22 6 0 0.858113 5.858861 10.892283 23 6 0 2.036043 5.322541 10.351015 24 6 0 2.253719 5.357095 8.966452 25 6 0 1.296944 5.919160 8.134913 26 6 0 0.058457 9.646042 2.765260 27 6 0 1.199049 9.328196 2.028205 28 6 0 1.343998 9.807421 0.734122 29 6 0 0.385426 10.606195 0.126462 30 6 0 -0.757882 10.929835 0.851310 31 6 0 -0.900426 10.449208 2.143947 32 1 0 4.020988 11.717201 6.000157 33 1 0 0.817901 12.487657 3.456546 34 1 0 0.857999 7.948996 5.348955 35 1 0 -2.243783 8.952840 4.122407 36 1 0 -2.739575 7.102510 8.976742 37 1 0 -0.985477 6.856360 10.483118 38 1 0 0.698485 5.839179 11.965424 39 1 0 3.166657 4.941668 8.552102 40 1 0 1.456886 5.941487 7.062302 41 1 0 1.969911 8.712477 2.474859 42 1 0 0.533562 10.964097 -0.886669 43 1 0 -1.539956 11.550845 0.427307 44 1 0 -0.972777 11.058129 4.869125 45 1 0 -0.281816 10.076264 6.174480 46 1 0 -0.494643 6.482742 3.647813 47 1 0 -2.270226 6.489644 3.598272 48 1 0 -1.344978 7.410179 2.397418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889078 0.000000 3 F 8.733414 5.428546 0.000000 4 O 4.624295 4.241345 4.794547 0.000000 5 N 5.411636 3.866867 5.493696 2.823394 0.000000 6 N 5.907185 5.167419 6.061614 3.048722 1.349071 7 N 7.601666 5.286057 5.338708 4.404483 2.190331 8 N 2.553903 5.228525 7.398116 2.731081 4.343884 9 N 9.345468 12.620121 13.034756 8.925544 10.062967 10 C 7.189315 5.813376 5.928042 3.984772 2.080278 11 C 6.561229 3.982514 5.028112 3.741028 1.345160 12 C 4.052767 3.007115 5.792940 2.422953 1.441842 13 C 4.016844 2.879203 4.879456 1.404364 2.474404 14 C 2.853554 2.985709 5.900290 2.441150 3.831211 15 C 3.744737 3.804632 5.649770 2.944289 5.024133 16 C 1.735874 4.198738 7.173521 2.923977 4.246385 17 C 1.715257 6.298873 9.522406 4.944287 5.868502 18 C 2.541991 6.308318 8.758294 4.030709 5.284818 19 C 8.184947 11.505469 12.144534 7.892411 9.065836 20 C 3.980346 7.582184 9.429856 4.688884 5.977247 21 C 4.701044 8.665150 10.768068 6.001542 6.948732 22 C 6.075620 9.886176 11.546250 6.880231 7.850487 23 C 6.760245 10.151302 11.120750 6.682484 7.903904 24 C 6.290417 9.249965 9.830317 5.534815 7.064519 25 C 4.973094 7.935864 8.914635 4.405377 6.053794 26 C 5.253780 2.376528 3.627470 2.356599 2.962332 27 C 6.423385 3.627007 2.350986 2.645768 3.574651 28 C 7.601962 4.082927 1.345629 4.032267 4.575772 29 C 7.846468 3.620575 2.355305 4.944926 5.052112 30 C 6.923808 2.347131 3.613628 4.795714 4.636500 31 C 5.591275 1.356130 4.072672 3.683519 3.629793 32 H 7.980755 6.887680 6.546442 4.704044 3.122212 33 H 6.737417 3.365219 4.828075 4.230219 2.133912 34 H 4.084758 4.770633 5.746295 0.978244 3.221618 35 H 2.857628 2.264072 6.243048 3.360720 4.108221 36 H 2.451658 7.210728 10.602070 6.005762 6.787035 37 H 4.427396 8.673665 11.298566 6.504731 7.192123 38 H 6.777681 10.747277 12.586568 7.899190 8.690256 39 H 7.115877 9.693986 9.668684 5.730061 7.404743 40 H 4.910786 7.321682 7.922661 3.571174 5.581070 41 H 6.562438 4.515197 2.593461 2.246661 3.691842 42 H 8.885314 4.508962 2.598570 5.989629 6.014915 43 H 7.364780 2.559591 4.513728 5.765776 5.374259 44 H 4.113908 2.312409 6.121457 3.364318 2.072956 45 H 3.469399 3.842034 6.736474 2.721327 2.045084 46 H 4.222479 4.647727 5.539772 2.600268 5.139548 47 H 3.519067 4.381179 6.627556 3.931329 5.937972 48 H 4.645635 3.477890 4.927422 3.334057 5.217001 6 7 8 9 10 6 N 0.000000 7 N 2.263030 0.000000 8 N 4.414727 6.377075 0.000000 9 N 9.063452 11.132444 7.617532 0.000000 10 C 1.321517 1.358159 5.693299 9.819223 0.000000 11 C 2.203700 1.321465 5.613740 11.221650 2.086057 12 C 2.428828 3.594599 3.342090 9.957724 3.465214 13 C 3.270289 4.339896 2.937265 9.935192 4.233393 14 C 4.596660 5.838276 2.467570 10.020652 5.688428 15 C 5.702611 6.830608 3.157626 10.329456 6.704319 16 C 4.700604 6.391743 1.303980 8.880368 5.958176 17 C 5.980162 7.992087 2.304932 7.760380 7.300657 18 C 5.189463 7.306611 1.376111 6.856571 6.492008 19 C 8.132932 10.262880 6.471851 1.163201 8.976273 20 C 5.554172 7.784540 2.454826 5.389825 6.772676 21 C 6.439527 8.698171 3.724288 4.831485 7.621412 22 C 7.152162 9.405455 4.867661 3.508827 8.221602 23 C 7.085356 9.283922 5.075362 2.592366 8.051620 24 C 6.288105 8.430433 4.238778 3.509922 7.248290 25 C 5.472146 7.641871 2.858133 4.832865 6.568531 26 C 3.967354 4.235169 4.396057 11.257848 4.550673 27 C 4.298799 4.257252 5.160056 11.410010 4.602538 28 C 5.365822 4.786276 6.515074 12.719823 5.417917 29 C 6.066677 5.267346 7.187938 13.816327 6.113419 30 C 5.836964 5.245143 6.664108 13.699588 6.073713 31 C 4.857195 4.749645 5.331909 12.485921 5.343275 32 H 2.100370 2.150388 6.316347 9.511606 1.081578 33 H 3.231198 2.149874 6.099235 12.167499 3.146229 34 H 3.226087 4.967853 1.880370 8.086946 4.335119 35 H 5.083905 6.090419 3.317858 10.925720 6.120426 36 H 6.843193 8.883891 3.348751 7.721461 8.153065 37 H 6.801166 9.023472 4.065622 5.637415 8.014241 38 H 7.972140 10.211990 5.828282 3.488879 9.012766 39 H 6.562402 8.578359 4.881189 3.491350 7.393226 40 H 5.092455 7.138559 2.510797 5.649241 6.155990 41 H 4.081865 4.318680 4.905978 10.595667 4.390960 42 H 7.004642 5.974138 8.264380 14.814688 6.922415 43 H 6.641768 5.939119 7.426079 14.617154 6.859250 44 H 3.260935 3.970299 4.054670 10.892205 4.124862 45 H 2.521927 4.199679 2.742390 9.134784 3.758349 46 H 5.586626 6.843814 2.960789 9.583182 6.568142 47 H 6.614493 7.835289 3.473990 10.542692 7.681385 48 H 6.030909 6.810577 4.158730 11.273536 6.881538 11 12 13 14 15 11 C 0.000000 12 C 2.516472 0.000000 13 C 3.321453 1.554292 0.000000 14 C 4.742545 2.545591 1.562991 0.000000 15 C 5.809525 3.913992 2.553235 1.532978 0.000000 16 C 5.411706 2.952779 2.505886 1.501815 2.481162 17 C 7.159653 4.731815 4.781974 3.914748 4.692596 18 C 6.611722 4.330036 4.227503 3.662330 4.346505 19 C 10.263731 8.881765 8.852953 8.890317 9.230130 20 C 7.308972 5.297031 5.226649 4.916638 5.465227 21 C 8.283546 6.320866 6.463011 6.130042 6.765170 22 C 9.152519 7.396877 7.523932 7.324377 7.873429 23 C 9.153005 7.595687 7.556805 7.515559 7.904714 24 C 8.280344 6.770130 6.534384 6.570295 6.832769 25 C 7.315954 5.579905 5.285490 5.210381 5.525102 26 C 3.187449 2.502632 1.520221 2.534750 3.002058 27 C 3.549977 3.557757 2.529084 3.631893 3.688815 28 C 4.181238 4.690692 3.804155 4.784574 4.699183 29 C 4.497762 5.047815 4.346671 5.135786 5.140050 30 C 4.211076 4.366352 3.844356 4.425855 4.668442 31 C 3.562142 3.092221 2.557152 3.118709 3.626689 32 H 3.130500 4.452235 5.157931 6.592408 7.549264 33 H 1.080677 2.849118 3.520932 4.803451 5.819476 34 H 4.344826 2.658599 1.921408 2.477977 3.055869 35 H 4.869927 2.746795 2.170326 1.093159 2.158527 36 H 8.078756 5.685375 5.840861 4.953364 5.698335 37 H 8.525020 6.465739 6.753972 6.299212 7.053683 38 H 9.984580 8.251739 8.483973 8.258561 8.859447 39 H 8.535225 7.239838 6.882090 7.046069 7.166509 40 H 6.781294 5.113996 4.579376 4.582398 4.737395 41 H 3.848240 3.800527 2.722155 3.875305 3.838698 42 H 5.322043 6.092880 5.430973 6.189695 6.111688 43 H 4.878704 5.049178 4.694445 5.099567 5.382004 44 H 2.732462 1.090612 2.193261 2.814761 4.228704 45 H 3.310797 1.091172 2.181895 2.751062 4.186173 46 H 5.980613 4.209329 2.770984 2.165995 1.092336 47 H 6.773347 4.712581 3.507753 2.172811 1.093011 48 H 5.769040 4.233920 2.815133 2.171877 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432286 0.000000 18 C 2.227431 1.371510 0.000000 19 C 7.726875 6.610632 5.693376 0.000000 20 C 3.590406 2.535723 1.466856 4.226625 0.000000 21 C 4.717017 3.032496 2.500818 3.717029 1.403038 22 C 5.971935 4.410427 3.771865 2.451317 2.424042 23 C 6.314675 5.205978 4.264220 1.429166 2.797460 24 C 5.531854 4.942668 3.759928 2.451642 2.424504 25 C 4.148170 3.760254 2.481803 3.717759 1.402798 26 C 3.850555 6.217596 5.716870 10.206182 6.707086 27 C 4.869416 7.215874 6.518782 10.425911 7.312462 28 C 6.129801 8.516891 7.878066 11.758648 8.697190 29 C 6.577035 8.976719 8.525296 12.815051 9.497436 30 C 5.864287 8.200382 7.933900 12.645241 9.045794 31 C 4.513289 6.828546 6.574255 11.408951 7.713431 32 H 6.746652 7.906405 7.008005 8.764466 7.076128 33 H 5.678338 7.567041 7.153334 11.179412 8.001171 34 H 2.419878 4.139244 3.115739 7.023781 3.711952 35 H 2.120927 4.271638 4.331910 9.781867 5.694024 36 H 3.491868 1.081018 2.215165 6.611414 2.941864 37 H 4.824483 2.747197 2.727818 4.584681 2.162933 38 H 6.862791 5.078357 4.648631 2.672350 3.409110 39 H 6.174958 5.882273 4.631268 2.673390 3.409611 40 H 3.765898 4.026327 2.680866 4.594098 2.152624 41 H 4.890209 7.112932 6.240151 9.654957 6.844893 42 H 7.644948 10.048285 9.605374 13.830569 10.570221 43 H 6.509132 8.763074 8.638147 13.544549 9.825961 44 H 3.363256 5.083690 4.955358 9.800338 6.064384 45 H 2.555804 3.869142 3.482943 8.044512 4.412923 46 H 2.756324 4.799416 4.170844 8.520851 5.052652 47 H 2.703582 4.533643 4.422152 9.434286 5.598115 48 H 3.435151 5.727354 5.397993 10.191710 6.504332 21 22 23 24 25 21 C 0.000000 22 C 1.385853 0.000000 23 C 2.411283 1.402900 0.000000 24 C 2.792949 2.430702 1.401996 0.000000 25 C 2.418334 2.792722 2.411085 1.386648 0.000000 26 C 7.969437 9.001705 8.952496 7.852963 6.652569 27 C 8.630494 9.524935 9.274426 8.063574 6.994497 28 C 10.016804 10.909420 10.633800 9.402353 8.360173 29 C 10.781823 11.775547 11.626823 10.449353 9.323864 30 C 10.267402 11.364302 11.379462 10.294692 9.076345 31 C 8.911406 10.034796 10.112444 9.078811 7.825691 32 H 7.832758 8.261769 7.985089 7.236925 6.752398 33 H 9.006461 9.961563 10.017807 9.124996 8.078475 34 H 5.034540 5.924284 5.771192 4.663932 3.474833 35 H 6.797547 8.063851 8.384005 7.524738 6.151436 36 H 2.940024 4.261376 5.278583 5.289572 4.289811 37 H 1.085498 2.135707 3.391110 3.878204 3.406150 38 H 2.149824 1.085127 2.159234 3.412477 3.877805 39 H 3.878156 3.412779 2.158574 1.085228 2.150666 40 H 3.399707 3.877384 3.396196 2.145284 1.084699 41 H 8.179100 8.957246 8.574956 7.312996 6.347576 42 H 11.860498 12.841826 12.663734 11.466534 10.364511 43 H 11.001992 12.151754 12.249878 11.210330 9.958467 44 H 7.009815 8.164740 8.485344 7.726587 6.498153 45 H 5.331671 6.429898 6.738976 6.041076 4.859763 46 H 6.417090 7.396048 7.258330 6.091674 4.864306 47 H 6.812443 7.961594 8.093554 7.110984 5.799246 48 H 7.819433 8.911954 8.890963 7.766464 6.490125 26 27 28 29 30 26 C 0.000000 27 C 1.394713 0.000000 28 C 2.409187 1.387559 0.000000 29 C 2.827022 2.431438 1.387858 0.000000 30 C 2.444941 2.789249 2.385675 1.391869 0.000000 31 C 1.396625 2.382825 2.727074 2.397562 1.386445 32 H 5.518688 5.426517 6.208435 6.996567 7.068817 33 H 3.021492 3.488213 3.856429 3.849207 3.420111 34 H 3.192916 3.611909 4.998662 5.878645 5.632520 35 H 2.760921 4.047179 5.008288 5.061017 4.100790 36 H 7.271936 8.291477 9.588164 10.018428 9.197726 37 H 8.272694 9.075664 10.448835 11.099593 10.460245 38 H 9.977218 10.543819 11.929199 12.766498 12.310943 39 H 8.079579 8.103971 9.387143 10.526801 10.514863 40 H 5.843279 6.072760 7.416472 8.426946 8.268328 41 H 2.146982 1.082976 2.149612 3.407598 3.872136 42 H 3.911468 3.408158 2.149807 1.084654 2.165542 43 H 3.413095 3.873653 3.383910 2.165633 1.084929 44 H 2.735632 3.972445 4.902037 4.953969 4.025603 45 H 3.453066 4.465889 5.684457 6.107746 5.412149 46 H 3.330358 3.686235 4.787869 5.493387 5.259882 47 H 4.009927 4.749564 5.680987 6.004327 5.435833 48 H 2.665336 3.207363 3.967860 4.285564 3.888844 31 32 33 34 35 31 C 0.000000 32 H 6.379536 0.000000 33 H 2.971673 4.162131 0.000000 34 H 4.428904 4.962654 4.917547 0.000000 35 H 2.820997 7.100352 4.723580 3.483271 0.000000 36 H 7.827512 8.709802 8.492821 5.178795 5.218630 37 H 9.080615 8.293938 9.183485 5.563442 6.814486 38 H 10.966782 9.009694 10.798960 6.946541 8.936708 39 H 9.377559 7.290415 9.403367 4.963273 8.061301 40 H 7.075782 6.407936 7.500809 2.706348 5.604122 41 H 3.371138 5.065867 4.067287 3.174852 4.530718 42 H 3.392059 7.756139 4.611465 6.933910 6.070391 43 H 2.137628 7.874543 3.951379 6.553329 4.571516 44 H 2.793316 5.162490 2.691739 3.639874 2.570075 45 H 4.094748 4.608383 3.796230 2.550674 3.053260 46 H 4.261352 7.302329 6.149664 2.621722 3.063676 47 H 4.435037 8.525009 6.747798 3.870451 2.518482 48 H 3.081813 7.766837 5.619660 3.722230 2.482587 36 37 38 39 40 36 H 0.000000 37 H 2.325214 0.000000 38 H 4.727419 2.463253 0.000000 39 H 6.303422 4.963374 4.306758 0.000000 40 H 4.756400 4.301640 4.962484 2.478399 0.000000 41 H 8.188146 8.735658 9.997160 7.251489 5.383886 42 H 11.086576 12.184132 13.837207 11.501881 9.448031 43 H 9.711828 11.111479 13.067590 11.482409 9.190708 44 H 5.970009 7.012271 8.965936 8.252898 6.073986 45 H 4.768277 5.424692 7.242163 6.626397 4.572494 46 H 5.815609 6.863083 8.427360 6.311266 3.969907 47 H 5.433583 7.013285 8.901999 7.516406 5.117748 48 H 6.732537 8.112614 9.909113 8.020507 5.636367 41 42 43 44 45 41 H 0.000000 42 H 4.293339 0.000000 43 H 4.956608 2.523942 0.000000 44 H 4.460270 5.950384 4.504909 0.000000 45 H 4.540638 7.163304 6.065253 1.773537 0.000000 46 H 3.524425 6.457653 6.095080 4.759661 4.398038 47 H 4.917500 6.927962 6.016981 4.916247 4.842981 48 H 3.562368 5.190807 4.589605 4.422149 4.743893 46 47 48 46 H 0.000000 47 H 1.776287 0.000000 48 H 1.773892 1.773561 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328919 0.0737948 0.0661654 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0032346990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9488401540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000105 -0.000024 0.000056 Rot= 1.000000 0.000002 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3092. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1276 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3092. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3287 3012. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000815 -0.000003934 -0.000001618 2 9 0.000000170 -0.000002050 -0.000000593 3 9 0.000004375 0.000002038 0.000000049 4 8 0.000004487 0.000001600 -0.000000847 5 7 -0.000004887 0.000000541 0.000001677 6 7 0.000000058 0.000001358 0.000000623 7 7 -0.000001502 0.000000239 0.000002045 8 7 -0.000002098 -0.000001686 -0.000001954 9 7 -0.000000648 0.000001624 -0.000000023 10 6 -0.000001534 0.000005071 0.000003031 11 6 -0.000005653 -0.000000177 0.000002147 12 6 -0.000001024 -0.000000101 -0.000001716 13 6 -0.000003332 -0.000001886 0.000003262 14 6 0.000005549 0.000002334 -0.000000731 15 6 -0.000001052 -0.000001840 -0.000002197 16 6 -0.000001321 0.000000224 0.000000367 17 6 0.000000831 -0.000001339 -0.000002655 18 6 0.000000404 -0.000003903 0.000002493 19 6 0.000000174 0.000001832 0.000002218 20 6 -0.000000681 0.000000258 -0.000002830 21 6 -0.000000684 -0.000003033 0.000000821 22 6 -0.000002775 0.000000742 -0.000000712 23 6 0.000002021 -0.000000871 -0.000000017 24 6 -0.000000504 0.000001408 0.000000121 25 6 0.000002876 0.000000842 -0.000000216 26 6 0.000001338 -0.000000755 -0.000001791 27 6 0.000002405 0.000000157 0.000001166 28 6 -0.000002485 0.000004354 0.000002048 29 6 0.000003311 0.000000320 -0.000001464 30 6 0.000000503 -0.000000847 0.000002161 31 6 -0.000000746 0.000001818 -0.000001720 32 1 -0.000002717 0.000003032 0.000002876 33 1 -0.000001348 0.000001637 0.000000899 34 1 -0.000001707 0.000001584 -0.000000585 35 1 0.000000508 -0.000001262 -0.000001728 36 1 -0.000001519 -0.000002735 -0.000002526 37 1 -0.000000847 -0.000002813 -0.000000224 38 1 -0.000001645 -0.000001051 0.000000129 39 1 0.000001941 0.000001692 0.000000478 40 1 0.000002196 -0.000000373 0.000001088 41 1 0.000001116 0.000002446 0.000001272 42 1 0.000001299 0.000001453 0.000000975 43 1 -0.000000260 -0.000000561 -0.000000176 44 1 -0.000002262 -0.000001204 -0.000000558 45 1 -0.000002460 -0.000001710 -0.000000346 46 1 0.000004152 -0.000000507 -0.000000581 47 1 0.000003959 -0.000001830 -0.000002129 48 1 0.000002836 -0.000002136 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004626 RMS 0.000000967 Search for a local minimum. Step number 14 out of a maximum of 270 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= -4.65D-09 DEPred=-4.10D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.71D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00322 0.00379 0.00584 0.00819 Eigenvalues --- 0.00991 0.01159 0.01388 0.01598 0.01640 Eigenvalues --- 0.01803 0.01886 0.02046 0.02065 0.02124 Eigenvalues --- 0.02132 0.02156 0.02169 0.02171 0.02177 Eigenvalues --- 0.02191 0.02201 0.02204 0.02217 0.02217 Eigenvalues --- 0.02228 0.02239 0.02244 0.02265 0.02341 Eigenvalues --- 0.02407 0.02477 0.02540 0.02615 0.03240 Eigenvalues --- 0.04501 0.04830 0.04876 0.05144 0.05484 Eigenvalues --- 0.05579 0.05639 0.05816 0.06046 0.06687 Eigenvalues --- 0.06796 0.08398 0.08458 0.09510 0.12517 Eigenvalues --- 0.15177 0.15685 0.15888 0.15977 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16019 0.16040 0.16168 0.16581 0.16867 Eigenvalues --- 0.18827 0.19468 0.20922 0.22031 0.22198 Eigenvalues --- 0.22467 0.22969 0.23325 0.23491 0.23839 Eigenvalues --- 0.24076 0.24631 0.24856 0.24961 0.24996 Eigenvalues --- 0.25013 0.25178 0.25664 0.25873 0.26029 Eigenvalues --- 0.27323 0.28153 0.29439 0.30173 0.30503 Eigenvalues --- 0.31324 0.33239 0.34424 0.34453 0.34527 Eigenvalues --- 0.34615 0.34743 0.34857 0.35042 0.35295 Eigenvalues --- 0.35360 0.35389 0.35419 0.35426 0.35474 Eigenvalues --- 0.35643 0.35892 0.35916 0.36534 0.36615 Eigenvalues --- 0.40315 0.41066 0.41608 0.41920 0.42323 Eigenvalues --- 0.43028 0.43968 0.45292 0.45442 0.46486 Eigenvalues --- 0.46642 0.46780 0.46991 0.47305 0.47484 Eigenvalues --- 0.47808 0.47843 0.49415 0.50839 0.52403 Eigenvalues --- 0.52665 0.53739 0.54225 0.55979 0.59620 Eigenvalues --- 0.64383 0.67200 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.00569457D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58948 -0.58948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017282 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28033 -0.00000 0.00000 -0.00000 0.00000 3.28033 R2 3.24137 0.00000 -0.00001 0.00000 -0.00000 3.24136 R3 2.56272 -0.00000 -0.00001 0.00000 -0.00001 2.56271 R4 2.54287 0.00000 0.00001 0.00000 0.00001 2.54288 R5 2.65386 -0.00000 0.00001 -0.00000 0.00001 2.65387 R6 1.84861 -0.00000 0.00001 -0.00001 0.00000 1.84862 R7 2.54938 0.00000 0.00001 0.00000 0.00001 2.54938 R8 2.54198 -0.00000 -0.00001 0.00000 -0.00001 2.54198 R9 2.72469 0.00000 -0.00000 0.00000 0.00000 2.72469 R10 2.49730 0.00000 -0.00000 0.00000 -0.00000 2.49730 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46417 0.00000 -0.00001 0.00001 -0.00001 2.46416 R14 2.60047 0.00000 0.00000 0.00000 0.00001 2.60048 R15 2.19813 -0.00000 -0.00000 0.00000 -0.00000 2.19813 R16 2.04389 0.00000 -0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 0.00000 2.04218 R18 2.93719 -0.00000 -0.00001 -0.00000 -0.00001 2.93717 R19 2.06096 0.00000 0.00001 -0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R21 2.95362 -0.00000 0.00000 -0.00001 -0.00001 2.95361 R22 2.87280 0.00000 -0.00001 0.00000 -0.00000 2.87280 R23 2.89691 0.00000 -0.00001 0.00001 0.00000 2.89691 R24 2.83802 0.00000 -0.00000 0.00001 0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 0.00000 2.06578 R26 2.06422 0.00000 -0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 -0.00001 0.00001 0.00000 2.77196 R32 2.70073 -0.00000 0.00001 -0.00000 0.00000 2.70074 R33 2.65136 0.00000 -0.00001 0.00001 0.00000 2.65136 R34 2.65090 0.00000 -0.00001 0.00001 0.00000 2.65091 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 -0.00001 0.00000 -0.00000 2.65109 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R39 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62038 R41 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63563 -0.00000 0.00000 -0.00000 0.00000 2.63563 R44 2.63924 0.00000 0.00000 -0.00000 0.00000 2.63924 R45 2.62211 0.00000 -0.00000 0.00000 -0.00000 2.62210 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 -0.00000 -0.00000 -0.00000 2.62267 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 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A18 1.93421 -0.00000 -0.00001 -0.00000 -0.00001 1.93420 A19 1.91800 -0.00000 0.00001 -0.00002 -0.00000 1.91799 A20 1.89817 0.00000 0.00001 -0.00001 0.00000 1.89818 A21 1.91731 -0.00000 0.00001 -0.00000 0.00000 1.91731 A22 1.93020 0.00000 -0.00000 0.00000 0.00000 1.93020 A23 1.87286 -0.00000 0.00000 0.00001 0.00001 1.87286 A24 1.91100 -0.00000 -0.00001 -0.00001 -0.00002 1.91099 A25 1.90190 0.00000 -0.00000 0.00001 0.00000 1.90190 A26 1.93009 -0.00000 0.00001 -0.00001 0.00001 1.93010 A27 1.93927 0.00000 0.00000 0.00000 0.00001 1.93927 A28 1.91429 0.00000 0.00001 -0.00000 0.00001 1.91430 A29 1.89001 -0.00000 -0.00000 -0.00000 -0.00001 1.89000 A30 1.91429 -0.00000 -0.00001 -0.00000 -0.00001 1.91428 A31 1.90969 0.00000 0.00000 0.00000 0.00001 1.90970 A32 1.89562 -0.00000 -0.00000 0.00000 0.00000 1.89562 A33 1.92077 -0.00000 -0.00000 -0.00000 -0.00001 1.92077 A34 1.92949 0.00000 0.00001 -0.00000 0.00001 1.92950 A35 1.92809 0.00000 0.00000 0.00001 0.00002 1.92811 A36 1.89794 0.00000 -0.00000 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2.10202 -0.00000 -0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09667 -0.00000 -0.00001 0.00000 -0.00001 2.09666 A60 2.08872 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 -0.00000 0.00000 -0.00000 2.09236 A62 2.10209 -0.00000 -0.00000 -0.00000 -0.00000 2.10209 A63 2.10702 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08220 0.00000 0.00000 0.00001 0.00001 2.08221 A65 2.09393 -0.00000 -0.00001 -0.00001 -0.00001 2.09391 A66 2.09977 0.00000 -0.00000 0.00001 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00001 -0.00001 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 -0.00000 -0.00000 -0.00001 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 0.00000 2.08716 A71 2.10209 0.00000 -0.00000 0.00000 0.00000 2.10209 A72 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 -0.00000 -0.00001 0.00000 -0.00001 2.07687 A74 2.13527 0.00000 0.00001 0.00000 0.00001 2.13528 A75 2.06366 -0.00000 -0.00001 -0.00000 -0.00001 2.06365 A76 2.09966 0.00000 0.00001 0.00000 0.00001 2.09967 A77 2.11987 0.00000 -0.00000 0.00000 -0.00000 2.11986 A78 2.08218 0.00000 0.00000 -0.00000 0.00000 2.08218 A79 2.11963 0.00000 -0.00000 0.00000 -0.00000 2.11963 A80 2.08138 -0.00000 -0.00000 -0.00000 -0.00000 2.08137 A81 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 -0.00000 0.00000 -0.00000 2.14544 A84 3.14111 0.00000 -0.00000 0.00001 0.00001 3.14112 A85 3.14253 0.00000 0.00002 -0.00002 -0.00000 3.14253 D1 0.00054 0.00000 -0.00002 0.00002 -0.00000 0.00054 D2 3.14106 -0.00000 0.00003 -0.00008 -0.00005 3.14102 D3 0.00762 -0.00000 0.00002 -0.00002 -0.00000 0.00762 D4 -3.10925 -0.00000 -0.00001 -0.00001 -0.00001 -3.10926 D5 1.27204 -0.00000 0.00001 0.00003 0.00004 1.27209 D6 -0.83935 0.00000 0.00003 0.00004 0.00007 -0.83929 D7 -2.94592 0.00000 0.00001 0.00004 0.00005 -2.94586 D8 0.00888 0.00000 -0.00001 0.00003 0.00002 0.00890 D9 3.06048 -0.00000 -0.00005 0.00002 -0.00003 3.06045 D10 -0.01066 0.00000 -0.00000 0.00001 0.00000 -0.01065 D11 3.13832 -0.00000 0.00001 -0.00001 -0.00000 3.13832 D12 -3.05282 0.00000 0.00005 0.00001 0.00006 -3.05276 D13 0.09616 0.00000 0.00006 -0.00001 0.00005 0.09621 D14 -1.56143 0.00000 0.00003 0.00005 0.00008 -1.56136 D15 2.58208 0.00000 0.00005 0.00004 0.00009 2.58217 D16 0.53272 -0.00000 0.00005 0.00004 0.00008 0.53280 D17 1.47101 -0.00000 -0.00002 0.00004 0.00002 1.47103 D18 -0.66866 0.00000 -0.00001 0.00003 0.00003 -0.66863 D19 -2.71802 -0.00000 -0.00001 0.00003 0.00002 -2.71800 D20 -0.00458 -0.00000 0.00002 -0.00006 -0.00004 -0.00462 D21 3.12922 0.00000 -0.00001 0.00001 0.00000 3.12922 D22 -0.00150 0.00000 -0.00002 0.00006 0.00004 -0.00146 D23 -3.13516 -0.00000 0.00001 -0.00001 0.00000 -3.13515 D24 0.00719 -0.00000 0.00001 -0.00004 -0.00003 0.00717 D25 3.14104 -0.00000 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3.11022 0.00000 0.00001 0.00001 0.00003 3.11025 D81 -3.13575 0.00000 -0.00001 0.00000 -0.00001 -3.13575 D82 -0.00252 -0.00000 -0.00001 -0.00001 -0.00002 -0.00254 D83 0.00776 -0.00000 -0.00001 -0.00001 -0.00001 0.00775 D84 3.14099 -0.00000 -0.00001 -0.00001 -0.00002 3.14096 D85 0.00689 -0.00000 -0.00000 -0.00001 -0.00001 0.00688 D86 3.13832 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11475 -0.00000 -0.00001 -0.00001 -0.00002 -3.11476 D88 0.01669 -0.00000 -0.00001 -0.00000 -0.00001 0.01669 D89 3.13888 0.00000 -0.00000 0.00001 0.00000 3.13888 D90 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D91 0.00738 -0.00000 -0.00001 0.00000 -0.00001 0.00738 D92 -3.13056 -0.00000 -0.00001 -0.00001 -0.00001 -3.13057 D93 3.14094 -0.00000 0.00001 -0.00001 0.00000 3.14094 D94 0.00292 -0.00000 0.00001 -0.00000 0.00000 0.00292 D95 -0.00431 0.00000 0.00000 0.00000 0.00001 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00001 3.14087 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13327 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3.13977 0.00000 -0.00000 0.00001 0.00001 3.13978 D117 0.00051 -0.00000 0.00001 -0.00001 -0.00000 0.00051 D118 3.14119 -0.00000 0.00001 -0.00001 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13100 0.00000 -0.00000 0.00000 -0.00000 3.13100 D122 0.00065 -0.00000 -0.00001 -0.00000 -0.00001 0.00064 D123 -0.00970 0.00000 -0.00001 0.00000 -0.00000 -0.00970 D124 -3.14005 -0.00000 -0.00001 -0.00001 -0.00001 -3.14006 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001100 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-1.502120D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995914 7.980870 6.702255 2 9 0 -2.021095 10.794801 2.824854 3 9 0 2.456067 9.486374 0.047781 4 8 0 1.048772 8.394503 4.499206 5 7 0 1.085085 11.153050 5.099853 6 7 0 2.101547 10.866755 5.939405 7 7 0 2.715589 12.471295 4.466410 8 7 0 -0.528667 7.361630 6.475017 9 7 0 3.815418 4.272310 11.916710 10 6 0 3.051841 11.684208 5.520936 11 6 0 1.469546 12.101873 4.227286 12 6 0 -0.145229 10.402415 5.142122 13 6 0 -0.085443 9.167017 4.200837 14 6 0 -1.387768 8.319404 4.369432 15 6 0 -1.374627 7.097029 3.444418 16 6 0 -1.518758 7.871952 5.797045 17 6 0 -2.201520 7.295658 8.059281 18 6 0 -0.887685 7.036526 7.763078 19 6 0 3.017380 4.743848 11.213986 20 6 0 0.112758 6.453844 8.663782 21 6 0 -0.089326 6.421362 10.051811 22 6 0 0.857974 5.858496 10.892281 23 6 0 2.036002 5.322387 10.351021 24 6 0 2.253787 5.357212 8.966482 25 6 0 1.297031 5.919338 8.134964 26 6 0 0.058480 9.646026 2.765250 27 6 0 1.199076 9.328166 2.028207 28 6 0 1.344014 9.807353 0.734109 29 6 0 0.385440 10.606097 0.126418 30 6 0 -0.757868 10.929753 0.851262 31 6 0 -0.900407 10.449171 2.143915 32 1 0 4.021009 11.717380 5.999919 33 1 0 0.817779 12.487753 3.456469 34 1 0 0.857994 7.949065 5.349003 35 1 0 -2.243745 8.952883 4.122433 36 1 0 -2.739546 7.102738 8.976837 37 1 0 -0.985677 6.855871 10.483158 38 1 0 0.698248 5.838597 11.965405 39 1 0 3.166797 4.941942 8.552131 40 1 0 1.457069 5.941856 7.062373 41 1 0 1.969944 8.712469 2.474877 42 1 0 0.533567 10.963965 -0.886726 43 1 0 -1.539951 11.550740 0.427240 44 1 0 -0.972789 11.058170 4.869047 45 1 0 -0.281811 10.076370 6.174449 46 1 0 -0.494597 6.482765 3.647960 47 1 0 -2.270178 6.489629 3.598452 48 1 0 -1.344971 7.410099 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889041 0.000000 3 F 8.733422 5.428545 0.000000 4 O 4.624283 4.241341 4.794565 0.000000 5 N 5.411559 3.866823 5.493709 2.823417 0.000000 6 N 5.907146 5.167377 6.061548 3.048694 1.349076 7 N 7.601590 5.285973 5.338669 4.404496 2.190333 8 N 2.553899 5.228547 7.398145 2.731111 4.343978 9 N 9.345490 12.620207 13.034791 8.925590 10.063241 10 C 7.189267 5.813311 5.927971 3.984768 2.080280 11 C 6.561133 3.982440 5.028152 3.741067 1.345157 12 C 4.052691 3.007087 5.792943 2.422951 1.441843 13 C 4.016825 2.879194 4.879461 1.404367 2.474408 14 C 2.853560 2.985702 5.900301 2.441148 3.831196 15 C 3.744763 3.804643 5.649808 2.944295 5.024138 16 C 1.735874 4.198727 7.173537 2.923979 4.246373 17 C 1.715254 6.298872 9.522421 4.944288 5.868515 18 C 2.541999 6.308353 8.758325 4.030735 5.284919 19 C 8.184970 11.505555 12.144577 7.892462 9.066105 20 C 3.980356 7.582237 9.429889 4.688919 5.977420 21 C 4.701047 8.665311 10.768192 6.001664 6.949101 22 C 6.075627 9.886331 11.546367 6.880344 7.850866 23 C 6.760266 10.151381 11.120791 6.682533 7.904153 24 C 6.290442 9.249951 9.830266 5.534776 7.064590 25 C 4.973122 7.935828 8.914575 4.405315 6.053805 26 C 5.253768 2.376525 3.627472 2.356606 2.962332 27 C 6.423385 3.627005 2.350988 2.645781 3.574662 28 C 7.601959 4.082919 1.345636 4.032279 4.575770 29 C 7.846465 3.620577 2.355305 4.944941 5.052101 30 C 6.923791 2.347130 3.613628 4.795721 4.636471 31 C 5.591254 1.356127 4.072674 3.683525 3.629765 32 H 7.980726 6.887613 6.546325 4.704024 3.122216 33 H 6.737312 3.365149 4.828190 4.230291 2.133916 34 H 4.084716 4.770607 5.746313 0.978246 3.221672 35 H 2.857630 2.264055 6.243047 3.360716 4.108187 36 H 2.451645 7.210714 10.602083 6.005762 6.787035 37 H 4.427403 8.673920 11.298772 6.504925 7.192620 38 H 6.777677 10.747486 12.586738 7.899344 8.690734 39 H 7.115906 9.693910 9.668556 5.729957 7.404702 40 H 4.910837 7.321562 7.922507 3.570995 5.580896 41 H 6.562447 4.515195 2.593461 2.246680 3.691871 42 H 8.885309 4.508962 2.598574 5.989645 6.014903 43 H 7.364755 2.559589 4.513730 5.765781 5.374224 44 H 4.113813 2.312365 6.121454 3.364314 2.072950 45 H 3.469302 3.842010 6.736478 2.721317 2.045092 46 H 4.222514 4.647726 5.539800 2.600260 5.139549 47 H 3.519103 4.381210 6.627605 3.931327 5.937971 48 H 4.645659 3.477926 4.927482 3.334088 5.217036 6 7 8 9 10 6 N 0.000000 7 N 2.263031 0.000000 8 N 4.414839 6.377176 0.000000 9 N 9.063786 11.132831 7.617544 0.000000 10 C 1.321516 1.358159 5.693416 9.819633 0.000000 11 C 2.203700 1.321467 5.613827 11.221960 2.086056 12 C 2.428841 3.594596 3.342157 9.957909 3.465219 13 C 3.270267 4.339879 2.937306 9.935269 4.233374 14 C 4.596642 5.838247 2.467564 10.020654 5.688408 15 C 5.702593 6.830598 3.157561 10.329342 6.704308 16 C 4.700608 6.391731 1.303977 8.880380 5.958179 17 C 5.980216 7.992114 2.304925 7.760407 7.300710 18 C 5.189600 7.306731 1.376114 6.856582 6.492150 19 C 8.133262 10.263249 6.471867 1.163199 8.976670 20 C 5.554394 7.784752 2.454830 5.389835 6.772916 21 C 6.439978 8.698617 3.724323 4.831489 7.621896 22 C 7.152630 9.405937 4.867690 3.508834 8.222123 23 C 7.085666 9.284253 5.075376 2.592367 8.051981 24 C 6.288198 8.430544 4.238766 3.509921 7.248417 25 C 5.472171 7.641906 2.858111 4.832864 6.568578 26 C 3.967311 4.235128 4.396087 11.257913 4.550626 27 C 4.298742 4.257218 5.160086 11.410058 4.602480 28 C 5.365752 4.786217 6.515100 12.719870 5.417838 29 C 6.066612 5.267266 7.187967 13.816388 6.113333 30 C 5.836902 5.245050 6.664132 13.699658 6.073627 31 C 4.857143 4.749567 5.331937 12.485997 5.343205 32 H 2.100372 2.150385 6.316473 9.512084 1.081578 33 H 3.231202 2.149869 6.099319 12.167786 3.146227 34 H 3.226130 4.967916 1.880377 8.087005 4.335184 35 H 5.083882 6.090364 3.317866 10.925748 6.120390 36 H 6.843244 8.883909 3.348748 7.721510 8.153115 37 H 6.801752 9.024057 4.065691 5.637408 8.014863 38 H 7.972722 10.212603 5.828320 3.488893 9.013420 39 H 6.562355 8.578336 4.881162 3.491347 7.393207 40 H 5.092252 7.138379 2.510755 5.649228 6.155804 41 H 4.081816 4.318676 4.906011 10.595706 4.390924 42 H 7.004575 5.974054 8.264407 14.814748 6.922325 43 H 6.641709 5.939017 7.426099 14.617230 6.859162 44 H 3.260958 3.970285 4.054725 10.892399 4.124867 45 H 2.521972 4.199698 2.742462 9.134985 3.758384 46 H 5.586596 6.843803 2.960712 9.583035 6.568126 47 H 6.614474 7.835276 3.473885 10.542504 7.681372 48 H 6.030912 6.810591 4.158689 11.273434 6.881547 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321455 1.554285 0.000000 14 C 4.742522 2.545562 1.562985 0.000000 15 C 5.809532 3.913975 2.553237 1.532979 0.000000 16 C 5.411685 2.952753 2.505886 1.501815 2.481155 17 C 7.159652 4.731817 4.781983 3.914746 4.692565 18 C 6.611816 4.330112 4.227547 3.662335 4.346447 19 C 10.264029 8.881949 8.853033 8.890323 9.230025 20 C 7.309145 5.297156 5.226708 4.916638 5.465140 21 C 8.283923 6.321152 6.463168 6.130085 6.765069 22 C 9.152919 7.397158 7.524080 7.324410 7.873317 23 C 9.153274 7.595859 7.556882 7.515564 7.904612 24 C 8.280426 6.770161 6.534370 6.570264 6.832681 25 C 7.315972 5.579892 5.285453 5.210344 5.525027 26 C 3.187450 2.502627 1.520221 2.534750 3.002075 27 C 3.550007 3.557757 2.529087 3.631900 3.688845 28 C 4.181252 4.690685 3.804153 4.784579 4.699217 29 C 4.497749 5.047810 4.346674 5.135796 5.140090 30 C 4.211030 4.366336 3.844352 4.425858 4.668472 31 C 3.562096 3.092204 2.557149 3.118710 3.626714 32 H 3.130499 4.452245 5.157906 6.592389 7.549246 33 H 1.080677 2.849113 3.520963 4.803443 5.819510 34 H 4.344889 2.658605 1.921397 2.477933 3.055814 35 H 4.869873 2.746758 2.170315 1.093161 2.158534 36 H 8.078740 5.685366 5.840864 4.953359 5.698306 37 H 8.525526 6.466142 6.754212 6.299305 7.053601 38 H 9.985089 8.252096 8.484166 8.258612 8.859327 39 H 8.535195 7.239782 6.882012 7.046012 7.166425 40 H 6.781127 5.113835 4.579236 4.582332 4.737354 41 H 3.848297 3.800535 2.722162 3.875315 3.838725 42 H 5.322030 6.092874 5.430975 6.189703 6.111727 43 H 4.878644 5.049159 4.694439 5.099565 5.382030 44 H 2.732430 1.090614 2.193250 2.814721 4.228673 45 H 3.310794 1.091173 2.181887 2.751028 4.186143 46 H 5.980623 4.209304 2.770973 2.165992 1.092337 47 H 6.773349 4.712560 3.507755 2.172818 1.093011 48 H 5.769081 4.233932 2.815160 2.171891 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227438 1.371513 0.000000 19 C 7.726891 6.610659 5.693388 0.000000 20 C 3.590412 2.535735 1.466857 4.226637 0.000000 21 C 4.717047 3.032480 2.500820 3.717032 1.403039 22 C 5.971959 4.410422 3.771868 2.451320 2.424045 23 C 6.314689 5.206002 4.264230 1.429168 2.797470 24 C 5.531849 4.942706 3.759936 2.451645 2.424508 25 C 4.148160 3.760298 2.481812 3.717762 1.402800 26 C 3.850558 6.217604 5.716906 10.206252 6.707134 27 C 4.869427 7.215885 6.518815 10.425965 7.312501 28 C 6.129809 8.516899 7.878095 11.758702 8.697225 29 C 6.577045 8.976731 8.525331 12.815118 9.497481 30 C 5.864287 8.200386 7.933932 12.645314 9.045840 31 C 4.513288 6.828550 6.574292 11.409029 7.713482 32 H 6.746665 7.906482 7.008167 8.764926 7.076398 33 H 5.678320 7.567027 7.153417 11.179686 8.001326 34 H 2.419842 4.139224 3.115748 7.023845 3.711984 35 H 2.120930 4.271645 4.331931 9.781899 5.694045 36 H 3.491861 1.081018 2.215171 6.611459 2.941888 37 H 4.824547 2.747156 2.727833 4.584672 2.162941 38 H 6.862822 5.078335 4.648630 2.672355 3.409112 39 H 6.174940 5.882321 4.631275 2.673394 3.409614 40 H 3.765883 4.026397 2.680888 4.594092 2.152630 41 H 4.890226 7.112948 6.240185 9.655004 6.844930 42 H 7.644957 10.048294 9.605407 13.830633 10.570263 43 H 6.509126 8.763073 8.638177 13.544627 9.826007 44 H 3.363219 5.083687 4.955430 9.800529 6.064507 45 H 2.555764 3.869139 3.483028 8.044712 4.413067 46 H 2.756322 4.799389 4.170776 8.520714 5.052543 47 H 2.703565 4.533585 4.422047 9.434107 5.597967 48 H 3.435154 5.727331 5.397953 10.191618 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.411284 1.402899 0.000000 24 C 2.792944 2.430696 1.401995 0.000000 25 C 2.418329 2.792717 2.411086 1.386648 0.000000 26 C 7.969585 9.001845 8.952562 7.852934 6.652521 27 C 8.630627 9.525061 9.274478 8.063533 6.994440 28 C 10.016935 10.909545 10.633850 9.402309 8.360115 29 C 10.781969 11.775688 11.626885 10.449318 9.323815 30 C 10.267553 11.364447 11.379529 10.294663 9.076298 31 C 8.911561 10.034944 10.112517 9.078789 7.825649 32 H 7.833294 8.262356 7.985504 7.237079 6.752463 33 H 9.006802 9.961926 10.018052 9.125074 8.078494 34 H 5.034650 5.924391 5.771250 4.663915 3.474784 35 H 6.797621 8.063916 8.384035 7.524723 6.151414 36 H 2.939985 4.261363 5.278625 5.289645 4.289888 37 H 1.085497 2.135694 3.391103 3.878198 3.406151 38 H 2.149821 1.085128 2.159235 3.412473 3.877801 39 H 3.878151 3.412775 2.158574 1.085229 2.150664 40 H 3.399706 3.877378 3.396190 2.145274 1.084698 41 H 8.179224 8.957362 8.575002 7.312951 6.347517 42 H 11.860642 12.841965 12.663793 11.466497 10.364460 43 H 11.002145 12.151904 12.249948 11.210303 9.958421 44 H 7.010103 8.165026 8.485521 7.726622 6.498145 45 H 5.331986 6.430203 6.739166 6.041123 4.859761 46 H 6.416956 7.395901 7.258198 6.091565 4.864215 47 H 6.812241 7.961382 8.093381 7.110863 5.799151 48 H 7.819363 8.911869 8.890877 7.766381 6.490055 26 27 28 29 30 26 C 0.000000 27 C 1.394714 0.000000 28 C 2.409182 1.387558 0.000000 29 C 2.827026 2.431442 1.387856 0.000000 30 C 2.444940 2.789249 2.385669 1.391871 0.000000 31 C 1.396626 2.382828 2.727070 2.397566 1.386445 32 H 5.518625 5.426430 6.208322 6.996451 7.068712 33 H 3.021544 3.488310 3.856516 3.849258 3.420107 34 H 3.192910 3.611917 4.998670 5.878650 5.632511 35 H 2.760912 4.047177 5.008281 5.061014 4.100781 36 H 7.271938 8.291486 9.588169 10.018432 9.197721 37 H 8.272928 9.075880 10.449051 11.099830 10.460489 38 H 9.977408 10.543995 11.929378 12.766696 12.311146 39 H 8.079482 8.103856 9.387025 10.526692 10.514764 40 H 5.843132 6.072602 7.416318 8.426803 8.268190 41 H 2.146983 1.082975 2.149612 3.407600 3.872135 42 H 3.911470 3.408163 2.149810 1.084653 2.165543 43 H 3.413093 3.873654 3.383906 2.165635 1.084930 44 H 2.735622 3.972440 4.902023 4.953956 4.025578 45 H 3.453061 4.465889 5.684451 6.107742 5.412136 46 H 3.330359 3.686250 4.787892 5.493414 5.259899 47 H 4.009952 4.749599 5.681033 6.004385 5.435884 48 H 2.665384 3.207421 3.967921 4.285630 3.888903 31 32 33 34 35 31 C 0.000000 32 H 6.379455 0.000000 33 H 2.971662 4.162126 0.000000 34 H 4.428893 4.962717 4.917620 0.000000 35 H 2.820987 7.100320 4.723530 3.483232 0.000000 36 H 7.827507 8.709883 8.492786 5.178778 5.218630 37 H 9.080862 8.294613 9.183948 5.563609 6.814618 38 H 10.966985 9.010430 10.799424 6.946681 8.936795 39 H 9.377470 7.290407 9.403346 4.963204 8.061255 40 H 7.075649 6.407751 7.500667 2.706181 5.604066 41 H 3.371140 5.065795 4.067404 3.174873 4.530719 42 H 3.392061 7.756014 4.611512 6.933916 6.070386 43 H 2.137625 7.874439 3.951342 6.553316 4.571502 44 H 2.793288 5.162504 2.691694 3.639870 2.570018 45 H 4.094734 4.608430 3.796219 2.550675 3.053225 46 H 4.261363 7.302302 6.149706 2.621657 3.063679 47 H 4.435079 8.524990 6.747824 3.870380 2.518507 48 H 3.081869 7.766833 5.619736 3.722202 2.482601 36 37 38 39 40 36 H 0.000000 37 H 2.325081 0.000000 38 H 4.727369 2.463231 0.000000 39 H 6.303515 4.963369 4.306758 0.000000 40 H 4.756511 4.301651 4.962479 2.478382 0.000000 41 H 8.188163 8.735858 9.997323 7.251369 5.383722 42 H 11.086578 12.184367 13.837405 11.501769 9.447889 43 H 9.711815 11.111728 13.067798 11.482314 9.190576 44 H 5.969993 7.012683 8.966304 8.252849 6.073842 45 H 4.768263 5.425128 7.242542 6.626358 4.572343 46 H 5.815590 6.862966 8.427202 6.311168 3.969862 47 H 5.433529 7.013077 8.901758 7.516313 5.117732 48 H 6.732513 8.112571 9.909026 8.020417 5.636313 41 42 43 44 45 41 H 0.000000 42 H 4.293342 0.000000 43 H 4.956607 2.523943 0.000000 44 H 4.460273 5.950369 4.504880 0.000000 45 H 4.540645 7.163299 6.065236 1.773543 0.000000 46 H 3.524439 6.457682 6.095094 4.759627 4.398003 47 H 4.917527 6.928022 6.017031 4.916217 4.842942 48 H 3.562416 5.190870 4.589654 4.422147 4.743892 46 47 48 46 H 0.000000 47 H 1.776284 0.000000 48 H 1.773890 1.773559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328939 0.0737931 0.0661646 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9986037610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9442092989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000330 0.000010 0.000030 Rot= 1.000000 0.000001 -0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2435 583. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3201 389. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000489 -0.000003701 -0.000002338 2 9 -0.000002136 -0.000000989 -0.000000319 3 9 0.000001053 0.000003195 0.000002479 4 8 0.000000943 0.000001150 0.000001169 5 7 -0.000002920 -0.000002963 0.000001914 6 7 -0.000004274 0.000003848 0.000002381 7 7 -0.000005261 0.000003615 0.000005374 8 7 0.000002042 -0.000002183 -0.000000429 9 7 0.000001324 0.000000367 0.000002275 10 6 0.000000887 0.000001039 -0.000000970 11 6 -0.000001524 0.000001831 -0.000001488 12 6 -0.000000441 0.000004534 0.000001265 13 6 -0.000000952 -0.000002781 0.000001836 14 6 0.000001485 0.000001938 -0.000002345 15 6 0.000000691 -0.000002825 -0.000002637 16 6 -0.000003310 -0.000001761 -0.000000970 17 6 0.000001252 -0.000002738 -0.000000727 18 6 -0.000001138 -0.000001843 -0.000000845 19 6 -0.000002785 0.000003766 -0.000001434 20 6 -0.000000671 -0.000000129 -0.000001983 21 6 -0.000000682 -0.000002009 0.000001352 22 6 -0.000002790 0.000000249 0.000000616 23 6 0.000002818 -0.000001372 0.000000704 24 6 0.000000672 0.000000728 0.000000492 25 6 0.000001713 0.000000448 -0.000000769 26 6 0.000001998 -0.000000073 -0.000000963 27 6 -0.000000291 0.000001050 0.000001819 28 6 0.000003763 0.000001867 -0.000002165 29 6 0.000000489 0.000000816 0.000001521 30 6 -0.000000300 0.000000165 0.000000619 31 6 0.000002255 -0.000000692 -0.000002912 32 1 -0.000003241 0.000002741 0.000003244 33 1 -0.000001941 0.000000499 0.000001172 34 1 0.000001537 0.000001110 -0.000001871 35 1 0.000000937 -0.000002685 -0.000001356 36 1 -0.000001301 -0.000002858 -0.000002260 37 1 -0.000001024 -0.000002337 -0.000001183 38 1 -0.000001391 -0.000000998 -0.000000387 39 1 0.000001520 0.000001904 0.000000711 40 1 0.000001481 0.000000472 0.000000590 41 1 0.000001749 0.000001886 0.000001568 42 1 0.000001822 0.000001432 0.000000423 43 1 0.000000223 -0.000000574 -0.000000166 44 1 -0.000001440 -0.000001975 0.000001125 45 1 -0.000002269 -0.000000895 -0.000000824 46 1 0.000003604 -0.000000352 -0.000000647 47 1 0.000003541 -0.000001192 -0.000001697 48 1 0.000002775 -0.000000723 -0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005374 RMS 0.000001965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002644 RMS 0.000000688 Search for a local minimum. Step number 15 out of a maximum of 270 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= -1.45D-09 DEPred=-1.50D-09 R= 9.62D-01 Trust test= 9.62D-01 RLast= 6.35D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00244 0.00320 0.00355 0.00490 0.00824 Eigenvalues --- 0.00977 0.01156 0.01364 0.01624 0.01643 Eigenvalues --- 0.01803 0.01885 0.02048 0.02064 0.02124 Eigenvalues --- 0.02132 0.02149 0.02168 0.02171 0.02177 Eigenvalues --- 0.02191 0.02201 0.02204 0.02217 0.02218 Eigenvalues --- 0.02228 0.02240 0.02245 0.02266 0.02341 Eigenvalues --- 0.02412 0.02479 0.02539 0.03044 0.03366 Eigenvalues --- 0.04513 0.04833 0.04875 0.05159 0.05482 Eigenvalues --- 0.05562 0.05638 0.05901 0.06147 0.06685 Eigenvalues --- 0.06941 0.08441 0.08463 0.09490 0.12435 Eigenvalues --- 0.14891 0.15707 0.15891 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16019 Eigenvalues --- 0.16034 0.16104 0.16126 0.16667 0.17151 Eigenvalues --- 0.18934 0.19466 0.20772 0.22033 0.22398 Eigenvalues --- 0.22759 0.23066 0.23439 0.23481 0.23856 Eigenvalues --- 0.24007 0.24625 0.24817 0.24959 0.25006 Eigenvalues --- 0.25031 0.25228 0.25704 0.25870 0.25999 Eigenvalues --- 0.27365 0.28889 0.29394 0.30186 0.30489 Eigenvalues --- 0.31369 0.33245 0.34448 0.34480 0.34544 Eigenvalues --- 0.34622 0.34807 0.34858 0.35060 0.35301 Eigenvalues --- 0.35362 0.35390 0.35411 0.35426 0.35479 Eigenvalues --- 0.35662 0.35900 0.35922 0.36495 0.36668 Eigenvalues --- 0.40370 0.41273 0.41654 0.41924 0.42337 Eigenvalues --- 0.43112 0.43768 0.45320 0.45518 0.46451 Eigenvalues --- 0.46631 0.46842 0.46970 0.47343 0.47535 Eigenvalues --- 0.47780 0.47838 0.49260 0.50332 0.52356 Eigenvalues --- 0.53322 0.54194 0.54993 0.56103 0.59900 Eigenvalues --- 0.64719 0.67117 1.26630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.41775657D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32728 -0.32728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006692 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 3.28033 -0.00000 0.00000 -0.00000 -0.00000 3.28033 R2 3.24136 0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.56271 0.00000 -0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 0.00000 2.65387 R6 1.84862 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 0.00000 2.54939 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.72469 -0.00000 0.00000 -0.00000 -0.00000 2.72469 R10 2.49730 0.00000 -0.00000 0.00000 0.00000 2.49730 R11 2.56655 -0.00000 -0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 0.00000 2.49721 R13 2.46416 0.00000 -0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 -0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93717 0.00000 -0.00000 0.00001 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 -0.00000 0.00000 -0.00000 2.95361 R22 2.87280 0.00000 -0.00000 0.00000 0.00000 2.87280 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 0.00000 2.59178 R30 2.04283 -0.00000 -0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R37 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65110 R38 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R39 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R40 2.62038 0.00000 -0.00000 0.00000 0.00000 2.62038 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 -0.00000 0.00000 -0.00000 2.62267 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.62000 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1.86513 A18 1.93420 0.00000 -0.00000 0.00000 0.00000 1.93421 A19 1.91799 -0.00000 -0.00000 -0.00000 -0.00001 1.91799 A20 1.89818 -0.00000 0.00000 -0.00001 -0.00000 1.89817 A21 1.91731 -0.00000 0.00000 -0.00000 -0.00000 1.91731 A22 1.93020 0.00000 0.00000 0.00000 0.00001 1.93021 A23 1.87286 -0.00000 0.00000 -0.00001 -0.00001 1.87285 A24 1.91099 0.00000 -0.00001 0.00001 0.00001 1.91099 A25 1.90190 0.00000 0.00000 0.00001 0.00001 1.90191 A26 1.93010 -0.00000 0.00000 -0.00001 -0.00001 1.93009 A27 1.93927 -0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91430 0.00000 0.00000 0.00000 0.00001 1.91431 A29 1.89000 -0.00000 -0.00000 0.00000 0.00000 1.89000 A30 1.91428 -0.00000 -0.00000 -0.00000 -0.00001 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92077 -0.00000 -0.00000 -0.00000 -0.00000 1.92076 A34 1.92950 -0.00000 0.00000 -0.00000 0.00000 1.92950 A35 1.92811 -0.00000 0.00001 -0.00000 0.00000 1.92811 A36 1.89794 0.00000 -0.00000 0.00000 0.00000 1.89794 A37 1.89405 0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.89268 0.00000 -0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 -0.00000 0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A42 1.92652 0.00000 0.00000 -0.00000 0.00000 1.92653 A43 2.10867 -0.00000 -0.00001 -0.00000 -0.00001 2.10866 A44 2.24768 0.00000 0.00000 0.00000 0.00001 2.24768 A45 1.99044 0.00000 -0.00000 0.00000 -0.00000 1.99043 A46 2.08364 0.00000 0.00000 -0.00000 0.00000 2.08364 A47 2.20904 -0.00000 0.00000 -0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 0.00000 2.09762 A53 2.07834 -0.00000 -0.00001 0.00000 -0.00001 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 0.00000 2.08887 A55 2.10202 0.00000 -0.00000 0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 -0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 -0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 -0.00000 -0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 0.00000 2.10703 A64 2.08221 0.00000 0.00000 -0.00000 0.00000 2.08222 A65 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00001 -0.00000 2.09977 A67 2.13686 0.00000 -0.00000 0.00001 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 0.00000 2.04591 A69 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10209 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 -0.00000 0.00000 -0.00000 2.07103 A73 2.07687 0.00000 -0.00000 0.00000 0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 0.00000 2.13528 A75 2.06365 0.00000 -0.00000 0.00000 -0.00000 2.06365 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.11986 0.00000 -0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 -0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 -0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 -0.00000 0.00000 0.00000 2.08353 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 -0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14253 0.00000 -0.00000 0.00001 0.00001 3.14254 D1 0.00054 0.00000 -0.00000 0.00001 0.00001 0.00055 D2 3.14102 0.00000 -0.00002 0.00003 0.00001 3.14103 D3 0.00762 -0.00000 -0.00000 -0.00001 -0.00001 0.00760 D4 -3.10926 -0.00000 -0.00000 -0.00001 -0.00001 -3.10928 D5 1.27209 0.00000 0.00001 0.00001 0.00003 1.27211 D6 -0.83929 -0.00000 0.00002 -0.00000 0.00002 -0.83927 D7 -2.94586 0.00000 0.00002 0.00001 0.00003 -2.94584 D8 0.00890 -0.00000 0.00001 -0.00003 -0.00002 0.00888 D9 3.06045 -0.00000 -0.00001 -0.00001 -0.00002 3.06043 D10 -0.01065 -0.00000 0.00000 -0.00002 -0.00002 -0.01067 D11 3.13832 0.00000 -0.00000 0.00001 0.00001 3.13833 D12 -3.05276 -0.00000 0.00002 -0.00003 -0.00002 -3.05277 D13 0.09621 -0.00000 0.00002 -0.00001 0.00001 0.09623 D14 -1.56136 -0.00000 0.00003 -0.00001 0.00001 -1.56134 D15 2.58217 -0.00000 0.00003 -0.00002 0.00001 2.58217 D16 0.53280 -0.00000 0.00003 -0.00002 0.00001 0.53281 D17 1.47103 0.00000 0.00001 0.00000 0.00001 1.47104 D18 -0.66863 -0.00000 0.00001 -0.00000 0.00001 -0.66863 D19 -2.71800 -0.00000 0.00001 -0.00000 0.00001 -2.71799 D20 -0.00462 0.00000 -0.00001 0.00007 0.00005 -0.00457 D21 3.12922 -0.00000 0.00000 -0.00001 -0.00001 3.12921 D22 -0.00146 -0.00000 0.00001 -0.00008 -0.00006 -0.00152 D23 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00717 0.00000 -0.00001 0.00005 0.00005 0.00721 D25 3.14102 0.00000 -0.00001 0.00002 0.00002 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00002 -0.00002 -0.00000 3.13408 D28 0.01486 -0.00000 -0.00000 -0.00000 -0.00001 0.01485 D29 -3.13823 0.00000 -0.00000 0.00000 0.00000 -3.13823 D30 0.93568 -0.00000 0.00001 0.00000 0.00001 0.93568 D31 3.05858 0.00000 0.00001 0.00001 0.00002 3.05860 D32 -1.11153 0.00000 0.00000 0.00001 0.00002 -1.11151 D33 3.05787 -0.00000 0.00000 0.00001 0.00001 3.05789 D34 -1.10241 0.00000 0.00000 0.00002 0.00002 -1.10239 D35 1.01067 0.00000 0.00000 0.00002 0.00002 1.01069 D36 -1.12690 -0.00000 0.00000 0.00000 0.00001 -1.12689 D37 0.99601 0.00000 0.00000 0.00001 0.00001 0.99602 D38 3.10909 -0.00000 -0.00000 0.00002 0.00002 3.10910 D39 -1.03738 0.00000 -0.00000 0.00001 0.00001 -1.03738 D40 1.08202 0.00000 -0.00000 0.00000 0.00000 1.08202 D41 -3.13518 0.00000 -0.00000 0.00001 0.00001 -3.13518 D42 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D43 -1.03310 -0.00000 0.00000 -0.00001 -0.00001 -1.03311 D44 1.03288 0.00000 0.00000 -0.00000 0.00000 1.03288 D45 1.03475 -0.00000 0.00000 -0.00001 -0.00001 1.03474 D46 -3.12902 -0.00000 0.00000 -0.00002 -0.00001 -3.12904 D47 -1.06304 -0.00000 0.00000 -0.00001 -0.00001 -1.06305 D48 -0.03600 0.00000 -0.00000 0.00001 0.00001 -0.03598 D49 -3.13776 0.00000 0.00000 0.00000 0.00001 -3.13776 D50 2.03919 -0.00000 0.00000 0.00001 0.00001 2.03920 D51 -1.06257 -0.00000 0.00001 -0.00001 0.00000 -1.06257 D52 -2.14264 0.00000 -0.00000 0.00002 0.00002 -2.14262 D53 1.03878 0.00000 0.00000 0.00001 0.00001 1.03879 D54 1.00509 0.00000 -0.00001 -0.00002 -0.00002 1.00507 D55 3.10199 0.00000 -0.00001 -0.00001 -0.00002 3.10197 D56 -1.08610 0.00000 -0.00001 -0.00001 -0.00002 -1.08612 D57 -1.11433 -0.00000 -0.00001 -0.00002 -0.00002 -1.11436 D58 0.98257 -0.00000 -0.00001 -0.00002 -0.00003 0.98254 D59 3.07767 -0.00000 -0.00001 -0.00001 -0.00002 3.07764 D60 3.09117 -0.00000 -0.00001 -0.00001 -0.00002 3.09115 D61 -1.09512 -0.00000 -0.00001 -0.00001 -0.00002 -1.09514 D62 0.99998 0.00000 -0.00001 -0.00001 -0.00002 0.99996 D63 2.33854 0.00000 -0.00002 0.00001 -0.00001 2.33853 D64 -0.80427 0.00000 -0.00004 0.00002 -0.00001 -0.80428 D65 -1.81028 0.00000 -0.00002 0.00000 -0.00001 -1.81030 D66 1.33009 0.00000 -0.00003 0.00002 -0.00001 1.33008 D67 0.27605 -0.00000 -0.00002 -0.00000 -0.00002 0.27603 D68 -2.86676 -0.00000 -0.00003 0.00002 -0.00002 -2.86678 D69 -0.01414 0.00000 0.00000 0.00001 0.00001 -0.01413 D70 3.13992 0.00000 0.00000 0.00000 0.00000 3.13993 D71 3.10022 0.00000 0.00001 0.00001 0.00002 3.10024 D72 -0.02890 0.00000 0.00000 0.00000 0.00000 -0.02889 D73 2.85479 0.00000 0.00009 0.00002 0.00011 2.85489 D74 -0.28485 0.00000 0.00009 0.00001 0.00010 -0.28475 D75 -0.29988 0.00000 0.00009 0.00003 0.00012 -0.29976 D76 2.84367 0.00000 0.00009 0.00002 0.00011 2.84378 D77 3.13236 -0.00000 0.00000 -0.00000 0.00000 3.13236 D78 -0.02940 -0.00000 0.00001 -0.00000 0.00000 -0.02940 D79 -0.01117 -0.00000 0.00001 -0.00000 0.00000 -0.01117 D80 3.11025 -0.00000 0.00001 -0.00000 0.00001 3.11026 D81 -3.13575 0.00000 -0.00000 0.00000 0.00000 -3.13575 D82 -0.00254 0.00000 -0.00001 0.00000 -0.00000 -0.00254 D83 0.00775 0.00000 -0.00000 0.00000 -0.00000 0.00775 D84 3.14096 -0.00000 -0.00001 0.00000 -0.00001 3.14096 D85 0.00688 0.00000 -0.00000 0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 -0.00000 0.00000 3.13833 D87 -3.11476 -0.00000 -0.00001 0.00000 -0.00001 -3.11477 D88 0.01669 -0.00000 -0.00000 0.00000 -0.00000 0.01668 D89 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D90 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D91 0.00738 0.00000 -0.00000 0.00000 -0.00000 0.00737 D92 -3.13057 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00473 0.00000 0.00000 0.00000 0.00001 0.00474 D101 -3.10301 -0.00000 0.00000 -0.00001 -0.00001 -3.10302 D102 0.03160 -0.00000 0.00000 -0.00001 -0.00001 0.03159 D103 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 -0.00000 0.00000 -0.00000 3.13539 D105 -0.02854 0.00000 -0.00000 0.00001 0.00000 -0.02853 D106 3.10164 0.00000 -0.00000 0.00001 0.00001 3.10165 D107 -3.13147 -0.00000 0.00000 -0.00001 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00001 -0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 0.00000 0.00505 D112 -3.13421 0.00000 -0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 -0.00000 0.00000 0.00000 -3.14024 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 -0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 0.00000 0.00000 0.00043 D121 3.13100 0.00000 -0.00000 0.00000 0.00000 3.13101 D122 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00065 D123 -0.00970 0.00000 -0.00000 0.00000 0.00000 -0.00970 D124 -3.14006 0.00000 -0.00000 0.00001 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.525641D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980907 6.702282 2 9 0 -2.021081 10.794829 2.824839 3 9 0 2.456061 9.486285 0.047788 4 8 0 1.048776 8.394527 4.499219 5 7 0 1.085088 11.153088 5.099837 6 7 0 2.101574 10.866801 5.939363 7 7 0 2.715560 12.471359 4.466369 8 7 0 -0.528676 7.361634 6.475029 9 7 0 3.815403 4.272240 11.916693 10 6 0 3.051862 11.684242 5.520855 11 6 0 1.469521 12.101913 4.227260 12 6 0 -0.145220 10.402445 5.142130 13 6 0 -0.085442 9.167038 4.200853 14 6 0 -1.387767 8.319429 4.369451 15 6 0 -1.374626 7.097048 3.444442 16 6 0 -1.518763 7.871973 5.797064 17 6 0 -2.201517 7.295692 8.059305 18 6 0 -0.887689 7.036532 7.763094 19 6 0 3.017370 4.743800 11.213978 20 6 0 0.112753 6.453836 8.663789 21 6 0 -0.089377 6.421242 10.051811 22 6 0 0.857920 5.858365 10.892275 23 6 0 2.035996 5.322353 10.351020 24 6 0 2.253827 5.357288 8.966491 25 6 0 1.297073 5.919426 8.134978 26 6 0 0.058483 9.646026 2.765258 27 6 0 1.199071 9.328134 2.028219 28 6 0 1.344013 9.807293 0.734110 29 6 0 0.385449 10.606038 0.126405 30 6 0 -0.757853 10.929725 0.851246 31 6 0 -0.900396 10.449171 2.143908 32 1 0 4.021041 11.717420 5.999816 33 1 0 0.817732 12.487798 3.456464 34 1 0 0.858000 7.949075 5.349006 35 1 0 -2.243743 8.952907 4.122448 36 1 0 -2.739544 7.102795 8.976865 37 1 0 -0.985766 6.855669 10.483161 38 1 0 0.698155 5.838379 11.965392 39 1 0 3.166873 4.942094 8.552142 40 1 0 1.457151 5.942022 7.062396 41 1 0 1.969931 8.712436 2.474902 42 1 0 0.533579 10.963884 -0.886746 43 1 0 -1.539930 11.550714 0.427215 44 1 0 -0.972790 11.058191 4.869067 45 1 0 -0.281786 10.076402 6.174460 46 1 0 -0.494584 6.482798 3.647975 47 1 0 -2.270166 6.489637 3.598494 48 1 0 -1.344989 7.410111 2.397540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889071 0.000000 3 F 8.733411 5.428545 0.000000 4 O 4.624292 4.241347 4.794541 0.000000 5 N 5.411573 3.866814 5.493724 2.823424 0.000000 6 N 5.907182 5.167371 6.061530 3.048695 1.349077 7 N 7.601604 5.285938 5.338714 4.404521 2.190333 8 N 2.553899 5.228574 7.398123 2.731126 4.344019 9 N 9.345497 12.620242 13.034761 8.925603 10.063310 10 C 7.189300 5.813288 5.927939 3.984761 2.080284 11 C 6.561137 3.982406 5.028197 3.741083 1.345158 12 C 4.052699 3.007101 5.792956 2.422952 1.441843 13 C 4.016826 2.879203 4.879458 1.404368 2.474410 14 C 2.853564 2.985719 5.900283 2.441152 3.831200 15 C 3.744769 3.804654 5.649768 2.944297 5.024140 16 C 1.735874 4.198753 7.173521 2.923991 4.246396 17 C 1.715254 6.298900 9.522402 4.944295 5.868536 18 C 2.542002 6.308386 8.758304 4.030747 5.284961 19 C 8.184976 11.505589 12.144548 7.892475 9.066168 20 C 3.980359 7.582269 9.429863 4.688930 5.977471 21 C 4.701049 8.665384 10.768205 6.001711 6.949229 22 C 6.075629 9.886397 11.546375 6.880386 7.850990 23 C 6.760274 10.151417 11.120763 6.682547 7.904215 24 C 6.290453 9.249951 9.830198 5.534753 7.064578 25 C 4.973133 7.935822 8.914504 4.405283 6.053779 26 C 5.253771 2.376528 3.627471 2.356597 2.962333 27 C 6.423377 3.627007 2.350988 2.645761 3.574673 28 C 7.601955 4.082919 1.345636 4.032259 4.575781 29 C 7.846469 3.620576 2.355306 4.944925 5.052107 30 C 6.923804 2.347129 3.613628 4.795711 4.636470 31 C 5.591269 1.356128 4.072674 3.683521 3.629761 32 H 7.980766 6.887590 6.546279 4.704017 3.122220 33 H 6.737306 3.365108 4.828279 4.230318 2.133918 34 H 4.084729 4.770623 5.746280 0.978244 3.221700 35 H 2.857636 2.264077 6.243037 3.360718 4.108187 36 H 2.451639 7.210736 10.602064 6.005768 6.787048 37 H 4.427404 8.674028 11.298820 6.504999 7.192804 38 H 6.777676 10.747574 12.586768 7.899403 8.690897 39 H 7.115919 9.693883 9.668453 5.729906 7.404640 40 H 4.910857 7.321525 7.922395 3.570914 5.580795 41 H 6.562429 4.515196 2.593463 2.246653 3.691884 42 H 8.885314 4.508961 2.598574 5.989627 6.014909 43 H 7.364772 2.559584 4.513732 5.765772 5.374218 44 H 4.113804 2.312389 6.121490 3.364316 2.072949 45 H 3.469320 3.842036 6.736480 2.721311 2.045094 46 H 4.222531 4.647726 5.539728 2.600246 5.139540 47 H 3.519105 4.381240 6.627566 3.931321 5.937974 48 H 4.645660 3.477931 4.927455 3.334102 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377230 0.000000 9 N 9.063880 11.132948 7.617551 0.000000 10 C 1.321517 1.358158 5.693473 9.819751 0.000000 11 C 2.203699 1.321467 5.613867 11.222046 2.086059 12 C 2.428845 3.594596 3.342183 9.957944 3.465223 13 C 3.270268 4.339890 2.937315 9.935282 4.233368 14 C 4.596654 5.838254 2.467563 10.020657 5.688410 15 C 5.702599 6.830606 3.157546 10.329326 6.704300 16 C 4.700647 6.391759 1.303977 8.880387 5.958213 17 C 5.980264 7.992143 2.304924 7.760414 7.300759 18 C 5.189667 7.306787 1.376115 6.856586 6.492218 19 C 8.133350 10.263357 6.471873 1.163200 8.976780 20 C 5.554473 7.784826 2.454832 5.389839 6.773001 21 C 6.440147 8.698779 3.724338 4.831490 7.622081 22 C 7.152793 9.406104 4.867703 3.508835 8.222310 23 C 7.085755 9.284353 5.075383 2.592365 8.052087 24 C 6.288197 8.430558 4.238763 3.509919 7.248422 25 C 5.472154 7.641900 2.858103 4.832864 6.568564 26 C 3.967299 4.235133 4.396089 11.257921 4.550601 27 C 4.298727 4.257250 5.160073 11.410047 4.602455 28 C 5.365735 4.786245 6.515087 12.719856 5.417805 29 C 6.066594 5.267269 7.187962 13.816384 6.113295 30 C 5.836885 5.245031 6.664138 13.699668 6.073589 31 C 4.857131 4.749548 5.331948 12.486015 5.343175 32 H 2.100372 2.150387 6.316536 9.512226 1.081578 33 H 3.231202 2.149867 6.099353 12.167863 3.146228 34 H 3.226162 4.967960 1.880395 8.087018 4.335209 35 H 5.083891 6.090359 3.317867 10.925756 6.120390 36 H 6.843287 8.883929 3.348748 7.721525 8.153161 37 H 6.801981 9.024277 4.065717 5.637405 8.015113 38 H 7.972931 10.212820 5.828336 3.488896 9.013662 39 H 6.562289 8.578290 4.881153 3.491346 7.393138 40 H 5.092144 7.138290 2.510739 5.649223 6.155691 41 H 4.081802 4.318727 4.905988 10.595684 4.390904 42 H 7.004555 5.974057 8.264400 14.814739 6.922284 43 H 6.641691 5.938985 7.426108 14.617245 6.859122 44 H 3.260962 3.970281 4.054736 10.892426 4.124874 45 H 2.521985 4.199699 2.742492 9.135015 3.758398 46 H 5.586589 6.843804 2.960700 9.583018 6.568103 47 H 6.614480 7.835283 3.473848 10.542458 7.681365 48 H 6.030921 6.810605 4.158682 11.273426 6.881540 11 12 13 14 15 11 C 0.000000 12 C 2.516459 0.000000 13 C 3.321461 1.554287 0.000000 14 C 4.742521 2.545567 1.562983 0.000000 15 C 5.809532 3.913980 2.553236 1.532981 0.000000 16 C 5.411702 2.952769 2.505891 1.501817 2.481152 17 C 7.159668 4.731826 4.781983 3.914747 4.692565 18 C 6.611856 4.330136 4.227554 3.662337 4.346438 19 C 10.264107 8.881980 8.853045 8.890326 9.230011 20 C 7.309199 5.297183 5.226715 4.916639 5.465126 21 C 8.284056 6.321239 6.463214 6.130102 6.765051 22 C 9.153053 7.397238 7.524121 7.324424 7.873298 23 C 9.153347 7.595892 7.556895 7.515569 7.904600 24 C 8.280424 6.770139 6.534347 6.570257 6.832677 25 C 7.315952 5.579858 5.285421 5.210334 5.525025 26 C 3.187455 2.502636 1.520222 2.534745 3.002062 27 C 3.550039 3.557767 2.529084 3.631885 3.688814 28 C 4.181283 4.690699 3.804152 4.784565 4.699184 29 C 4.497763 5.047827 4.346675 5.135788 5.140063 30 C 4.211021 4.366352 3.844355 4.425856 4.668457 31 C 3.562081 3.092218 2.557154 3.118714 3.626708 32 H 3.130502 4.452248 5.157899 6.592392 7.549238 33 H 1.080677 2.849113 3.520978 4.803444 5.819516 34 H 4.344921 2.658623 1.921399 2.477935 3.055803 35 H 4.869862 2.746764 2.170314 1.093161 2.158534 36 H 8.078747 5.685367 5.840860 4.953358 5.698310 37 H 8.525715 6.466278 6.754288 6.299337 7.053584 38 H 9.985267 8.252204 8.484224 8.258631 8.859303 39 H 8.535141 7.239722 6.881964 7.045995 7.166425 40 H 6.781033 5.113745 4.579165 4.582311 4.737366 41 H 3.848340 3.800539 2.722155 3.875295 3.838691 42 H 5.322044 6.092891 5.430976 6.189694 6.111698 43 H 4.878622 5.049174 4.694442 5.099567 5.382019 44 H 2.732426 1.090614 2.193252 2.814718 4.228674 45 H 3.310794 1.091173 2.181884 2.751037 4.186150 46 H 5.980613 4.209297 2.770959 2.165991 1.092338 47 H 6.773349 4.712566 3.507753 2.172819 1.093010 48 H 5.769086 4.233944 2.815171 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432280 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726897 6.610665 5.693392 0.000000 20 C 3.590414 2.535738 1.466857 4.226640 0.000000 21 C 4.717059 3.032471 2.500823 3.717030 1.403041 22 C 5.971970 4.410418 3.771871 2.451320 2.424048 23 C 6.314697 5.206010 4.264235 1.429166 2.797475 24 C 5.531849 4.942721 3.759940 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850560 6.217604 5.716910 10.206258 6.707138 27 C 4.869417 7.215872 6.518803 10.425953 7.312487 28 C 6.129800 8.516889 7.878085 11.758687 8.697211 29 C 6.577043 8.976730 8.525331 12.815113 9.497477 30 C 5.864294 8.200395 7.933943 12.645323 9.045848 31 C 4.513300 6.828563 6.574307 11.409046 7.713496 32 H 6.746703 7.906542 7.008245 8.765057 7.076496 33 H 5.678332 7.567032 7.153448 11.179756 8.001370 34 H 2.419856 4.139235 3.115763 7.023857 3.711997 35 H 2.120931 4.271649 4.331937 9.781906 5.694050 36 H 3.491859 1.081018 2.215174 6.611474 2.941897 37 H 4.824570 2.747135 2.727838 4.584668 2.162944 38 H 6.862835 5.078324 4.648632 2.672355 3.409114 39 H 6.174936 5.882339 4.631278 2.673395 3.409616 40 H 3.765879 4.026425 2.680896 4.594089 2.152631 41 H 4.890207 7.112924 6.240161 9.654981 6.844904 42 H 7.644954 10.048293 9.605405 13.830625 10.570257 43 H 6.509136 8.763087 8.638192 13.544641 9.826020 44 H 3.363220 5.083678 4.955439 9.800551 6.064520 45 H 2.555787 3.869154 3.483057 8.044739 4.413095 46 H 2.756326 4.799400 4.170773 8.520700 5.052533 47 H 2.703547 4.533572 4.422016 9.434065 5.597928 48 H 3.435153 5.727330 5.397948 10.191612 6.504256 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.411284 1.402900 0.000000 24 C 2.792942 2.430695 1.401995 0.000000 25 C 2.418328 2.792717 2.411088 1.386648 0.000000 26 C 7.969627 9.001883 8.952569 7.852905 6.652485 27 C 8.630652 9.525082 9.274467 8.063483 6.994384 28 C 10.016961 10.909567 10.633837 9.402256 8.360058 29 C 10.782007 11.775720 11.626882 10.449275 9.323767 30 C 10.267604 11.364493 11.379539 10.294634 9.076264 31 C 8.911617 10.034995 10.112534 9.078769 7.825624 32 H 7.833499 8.262568 7.985629 7.237092 6.752456 33 H 9.006917 9.962042 10.018117 9.125073 8.078476 34 H 5.034697 5.924433 5.771263 4.663893 3.474752 35 H 6.797645 8.063936 8.384044 7.524718 6.151405 36 H 2.939968 4.261356 5.278641 5.289675 4.289920 37 H 1.085497 2.135689 3.391100 3.878195 3.406151 38 H 2.149820 1.085128 2.159236 3.412473 3.877801 39 H 3.878150 3.412775 2.158573 1.085229 2.150664 40 H 3.399707 3.877377 3.396189 2.145271 1.084697 41 H 8.179234 8.957369 8.574979 7.312889 6.347449 42 H 11.860679 12.841996 12.663787 11.466449 10.364409 43 H 11.002202 12.151955 12.249964 11.210279 9.958393 44 H 7.010175 8.165092 8.485543 7.726593 6.498104 45 H 5.332080 6.430284 6.739195 6.041094 4.859721 46 H 6.416938 7.395882 7.258186 6.091564 4.864218 47 H 6.812182 7.961324 8.093342 7.110846 5.799140 48 H 7.819354 8.911860 8.890873 7.766381 6.490056 26 27 28 29 30 26 C 0.000000 27 C 1.394713 0.000000 28 C 2.409181 1.387559 0.000000 29 C 2.827025 2.431443 1.387856 0.000000 30 C 2.444940 2.789249 2.385668 1.391871 0.000000 31 C 1.396627 2.382828 2.727069 2.397565 1.386443 32 H 5.518597 5.426397 6.208278 6.996403 7.068668 33 H 3.021572 3.488378 3.856590 3.849309 3.420120 34 H 3.192902 3.611892 4.998645 5.878632 5.632504 35 H 2.760910 4.047167 5.008274 5.061013 4.100786 36 H 7.271935 8.291472 9.588157 10.018429 9.197727 37 H 8.273003 9.075938 10.449112 11.099905 10.460577 38 H 9.977466 10.544037 11.929422 12.766752 12.311214 39 H 8.079424 8.103775 9.386938 10.526615 10.514704 40 H 5.843057 6.072504 7.416220 8.426717 8.268120 41 H 2.146982 1.082975 2.149615 3.407602 3.872136 42 H 3.911470 3.408163 2.149809 1.084652 2.165543 43 H 3.413093 3.873654 3.383907 2.165636 1.084930 44 H 2.735644 3.972467 4.902060 4.953998 4.025617 45 H 3.453066 4.465888 5.684457 6.107756 5.412154 46 H 3.330327 3.686192 4.787830 5.493361 5.259863 47 H 4.009947 4.749572 5.681005 6.004369 5.435884 48 H 2.665382 3.207406 3.967898 4.285606 3.888886 31 32 33 34 35 31 C 0.000000 32 H 6.379422 0.000000 33 H 2.971661 4.162128 0.000000 34 H 4.428893 4.962742 4.917656 0.000000 35 H 2.820995 7.100322 4.723518 3.483236 0.000000 36 H 7.827516 8.709942 8.492779 5.178790 5.218629 37 H 9.080952 8.294886 9.184115 5.563682 6.814660 38 H 10.967056 9.010705 10.799580 6.946736 8.936823 39 H 9.377422 7.290338 9.403300 4.963155 8.061239 40 H 7.075588 6.407639 7.500585 2.706095 5.604047 41 H 3.371139 5.065767 4.067478 3.174836 4.530705 42 H 3.392060 7.755961 4.611564 6.933897 6.070385 43 H 2.137623 7.874393 3.951334 6.553312 4.571510 44 H 2.793321 5.162511 2.691689 3.639881 2.570016 45 H 4.094751 4.608445 3.796218 2.550688 3.053239 46 H 4.261340 7.302280 6.149705 2.621632 3.063678 47 H 4.435087 8.524984 6.747831 3.870358 2.518517 48 H 3.081863 7.766826 5.619750 3.722203 2.482597 36 37 38 39 40 36 H 0.000000 37 H 2.325024 0.000000 38 H 4.727347 2.463224 0.000000 39 H 6.303552 4.963367 4.306758 0.000000 40 H 4.756557 4.301654 4.962478 2.478376 0.000000 41 H 8.188139 8.735900 9.997350 7.251276 5.383608 42 H 11.086575 12.184442 13.837461 11.501687 9.447800 43 H 9.711826 11.111822 13.067873 11.482260 9.190514 44 H 5.969973 7.012804 8.966399 8.252787 6.073754 45 H 4.768268 5.425276 7.242653 6.626292 4.572246 46 H 5.815609 6.862948 8.427177 6.311172 3.969884 47 H 5.433521 7.013010 8.901688 7.516310 5.117753 48 H 6.732514 8.112565 9.909014 8.020420 5.636324 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956608 2.523946 0.000000 44 H 4.460291 5.950414 4.504917 0.000000 45 H 4.540634 7.163314 6.065257 1.773540 0.000000 46 H 3.524375 6.457627 6.095065 4.759618 4.397999 47 H 4.917491 6.928004 6.017039 4.916221 4.842947 48 H 3.562405 5.190843 4.589638 4.422156 4.743905 46 47 48 46 H 0.000000 47 H 1.776284 0.000000 48 H 1.773890 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737927 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9957753505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9413810074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000096 -0.000009 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 3335 926. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000095 -0.000002903 -0.000002143 2 9 -0.000001463 -0.000001481 0.000000238 3 9 0.000000816 0.000003306 0.000002451 4 8 0.000000166 0.000000633 0.000002443 5 7 -0.000001175 -0.000001839 0.000001690 6 7 -0.000002907 -0.000001136 -0.000000548 7 7 -0.000002321 -0.000001566 -0.000000832 8 7 0.000002201 -0.000001878 -0.000000205 9 7 0.000000891 0.000001117 0.000001982 10 6 -0.000004572 0.000007018 0.000004792 11 6 -0.000001893 0.000005131 0.000002003 12 6 -0.000000807 0.000002233 0.000001108 13 6 0.000000667 -0.000002031 0.000000525 14 6 0.000000704 -0.000000156 -0.000001821 15 6 0.000002078 -0.000002393 -0.000002442 16 6 -0.000001547 -0.000001345 -0.000001145 17 6 0.000000406 -0.000003582 -0.000000800 18 6 -0.000000932 -0.000000792 -0.000001527 19 6 -0.000001618 0.000002179 -0.000000673 20 6 -0.000000298 -0.000000690 -0.000001097 21 6 -0.000000584 -0.000001558 0.000000530 22 6 -0.000002151 -0.000000066 0.000000301 23 6 0.000001512 -0.000000287 0.000000345 24 6 0.000000963 0.000000804 0.000000398 25 6 0.000000917 0.000000329 -0.000000259 26 6 0.000000583 0.000001055 -0.000000508 27 6 0.000000319 0.000001658 0.000000833 28 6 0.000004132 0.000001417 -0.000001681 29 6 0.000000235 0.000001085 0.000001592 30 6 0.000000015 0.000000223 -0.000000285 31 6 0.000002116 -0.000001040 -0.000001573 32 1 -0.000003313 0.000002658 0.000002887 33 1 -0.000002330 0.000000485 0.000001188 34 1 0.000000931 0.000001262 -0.000001020 35 1 0.000000627 -0.000002155 -0.000001437 36 1 -0.000001121 -0.000003272 -0.000002206 37 1 -0.000001328 -0.000002184 -0.000001265 38 1 -0.000001362 -0.000000999 -0.000000426 39 1 0.000001370 0.000001897 0.000000802 40 1 0.000001331 0.000000656 0.000000195 41 1 0.000001595 0.000002040 0.000001079 42 1 0.000001763 0.000001456 0.000000361 43 1 0.000000383 -0.000000613 -0.000000351 44 1 -0.000001767 -0.000001479 0.000000386 45 1 -0.000001934 -0.000000925 -0.000000451 46 1 0.000002891 -0.000000221 -0.000000809 47 1 0.000003021 -0.000001431 -0.000001684 48 1 0.000002694 -0.000000622 -0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007018 RMS 0.000001790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002683 RMS 0.000000529 Search for a local minimum. Step number 16 out of a maximum of 270 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= -2.84D-10 DEPred=-4.53D-10 R= 6.27D-01 Trust test= 6.27D-01 RLast= 2.71D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00311 0.00340 0.00445 0.00822 Eigenvalues --- 0.00963 0.01151 0.01390 0.01623 0.01650 Eigenvalues --- 0.01803 0.01886 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02144 0.02168 0.02171 0.02179 Eigenvalues --- 0.02190 0.02201 0.02204 0.02217 0.02219 Eigenvalues --- 0.02227 0.02243 0.02244 0.02267 0.02348 Eigenvalues --- 0.02445 0.02482 0.02536 0.03185 0.04498 Eigenvalues --- 0.04682 0.04877 0.05049 0.05268 0.05543 Eigenvalues --- 0.05599 0.05642 0.05984 0.06544 0.06683 Eigenvalues --- 0.07306 0.08421 0.08465 0.09469 0.12433 Eigenvalues --- 0.14929 0.15676 0.15888 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16019 Eigenvalues --- 0.16033 0.16093 0.16199 0.16743 0.17167 Eigenvalues --- 0.19111 0.19614 0.20543 0.22031 0.22402 Eigenvalues --- 0.22702 0.23016 0.23464 0.23521 0.23844 Eigenvalues --- 0.24120 0.24657 0.24858 0.24969 0.25015 Eigenvalues --- 0.25033 0.25227 0.25712 0.25866 0.26279 Eigenvalues --- 0.28027 0.28809 0.29608 0.30182 0.30527 Eigenvalues --- 0.31357 0.33238 0.34442 0.34494 0.34545 Eigenvalues --- 0.34622 0.34739 0.34828 0.34988 0.35291 Eigenvalues --- 0.35361 0.35392 0.35405 0.35431 0.35455 Eigenvalues --- 0.35670 0.35894 0.35914 0.36462 0.36712 Eigenvalues --- 0.40285 0.41139 0.41687 0.42112 0.42351 Eigenvalues --- 0.43231 0.43600 0.45299 0.45491 0.46459 Eigenvalues --- 0.46663 0.46802 0.46951 0.47137 0.47366 Eigenvalues --- 0.47757 0.47859 0.49044 0.49911 0.52355 Eigenvalues --- 0.53276 0.54160 0.54851 0.56219 0.59793 Eigenvalues --- 0.64473 0.67671 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.89471891D-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= 2.17238855D-03 Quartic linear search produced a step of -0.28105. Iteration 1 RMS(Cart)= 0.00004114 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 3.28033 -0.00000 0.00000 -0.00000 -0.00000 3.28033 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 -0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 -0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54939 -0.00000 -0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.72469 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49730 0.00000 -0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 -0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 -0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 -0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 -0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87280 0.00000 -0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 -0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 -0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 -0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 -0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 -0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R34 2.65091 0.00000 -0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 -0.00000 0.00000 0.00000 2.65110 R38 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62038 0.00000 -0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 -0.00000 0.00000 -0.00000 2.63924 R45 2.62211 0.00000 -0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 0.00000 2.62267 R48 2.63026 -0.00000 -0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 -0.00000 0.00001 0.00000 1.85203 A3 1.91561 0.00000 0.00000 -0.00000 0.00000 1.91561 A4 2.11086 -0.00000 -0.00000 0.00000 0.00000 2.11086 A5 2.25249 0.00000 0.00000 -0.00000 -0.00000 2.25249 A6 1.78592 -0.00000 -0.00000 0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 -0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 -0.00000 0.00000 0.00000 2.15068 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 0.00000 2.21172 A15 1.94252 -0.00000 -0.00000 -0.00000 -0.00000 1.94252 A16 1.90405 0.00000 -0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 -0.00000 0.00000 0.00000 1.86514 A18 1.93421 0.00000 -0.00000 0.00000 0.00000 1.93421 A19 1.91799 0.00000 0.00000 -0.00000 -0.00000 1.91799 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91731 -0.00000 0.00000 -0.00000 -0.00000 1.91731 A22 1.93021 0.00000 -0.00000 0.00001 0.00000 1.93021 A23 1.87285 0.00000 0.00000 -0.00000 0.00000 1.87285 A24 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A25 1.90191 -0.00000 -0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00001 -0.00001 1.93009 A27 1.93927 -0.00000 0.00000 -0.00000 0.00000 1.93927 A28 1.91431 0.00000 -0.00000 0.00001 0.00000 1.91431 A29 1.89000 -0.00000 -0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 -0.00000 0.00000 0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A35 1.92811 -0.00000 -0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 0.00000 -0.00000 0.00000 0.00000 1.89794 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.89268 0.00000 -0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 -0.00000 0.00000 0.00000 2.15465 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00001 -0.00000 2.10865 A44 2.24768 0.00000 -0.00000 0.00001 0.00000 2.24769 A45 1.99043 0.00000 0.00000 -0.00000 0.00000 1.99043 A46 2.08364 -0.00000 -0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 -0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 -0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 -0.00000 0.00000 0.00000 2.08940 A50 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 -0.00000 0.00000 0.00000 2.09762 A53 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 -0.00000 0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 -0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 -0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 -0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 -0.00000 -0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 -0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 -0.00000 0.00000 0.00000 2.07687 A74 2.13528 -0.00000 -0.00000 -0.00000 -0.00000 2.13528 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 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0.00474 0.00000 -0.00000 0.00000 0.00000 0.00474 D101 -3.10302 -0.00000 0.00000 -0.00001 -0.00001 -3.10302 D102 0.03159 -0.00000 0.00000 -0.00001 -0.00001 0.03158 D103 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02853 0.00000 -0.00000 0.00001 0.00001 -0.02853 D106 3.10165 0.00000 -0.00000 0.00001 0.00001 3.10165 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D111 0.00505 -0.00000 -0.00000 0.00000 0.00000 0.00505 D112 -3.13420 0.00000 -0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 -0.00000 0.00000 0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 -0.00000 0.00000 0.00000 -3.14026 D120 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D121 3.13101 0.00000 -0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D123 -0.00970 0.00000 -0.00000 0.00000 0.00000 -0.00970 D124 -3.14006 0.00000 -0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.242477D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980932 6.702293 2 9 0 -2.021066 10.794839 2.824860 3 9 0 2.456037 9.486246 0.047768 4 8 0 1.048791 8.394534 4.499230 5 7 0 1.085100 11.153105 5.099819 6 7 0 2.101599 10.866836 5.939334 7 7 0 2.715557 12.471375 4.466307 8 7 0 -0.528676 7.361630 6.475036 9 7 0 3.815378 4.272198 11.916699 10 6 0 3.051869 11.684294 5.520818 11 6 0 1.469514 12.101926 4.227226 12 6 0 -0.145200 10.402456 5.142137 13 6 0 -0.085428 9.167044 4.200863 14 6 0 -1.387756 8.319440 4.369460 15 6 0 -1.374620 7.097059 3.444448 16 6 0 -1.518760 7.871979 5.797071 17 6 0 -2.201515 7.295707 8.059315 18 6 0 -0.887691 7.036533 7.763102 19 6 0 3.017351 4.743769 11.213985 20 6 0 0.112747 6.453830 8.663797 21 6 0 -0.089414 6.421171 10.051814 22 6 0 0.857878 5.858287 10.892277 23 6 0 2.035983 5.322331 10.351028 24 6 0 2.253846 5.357331 8.966506 25 6 0 1.297095 5.919476 8.134993 26 6 0 0.058492 9.646025 2.765264 27 6 0 1.199069 9.328120 2.028215 28 6 0 1.343999 9.807267 0.734099 29 6 0 0.385433 10.606014 0.126400 30 6 0 -0.757859 10.929714 0.851251 31 6 0 -0.900389 10.449171 2.143917 32 1 0 4.021053 11.717486 5.999768 33 1 0 0.817715 12.487792 3.456430 34 1 0 0.858019 7.949079 5.349014 35 1 0 -2.243728 8.952921 4.122456 36 1 0 -2.739546 7.102824 8.976875 37 1 0 -0.985827 6.855551 10.483162 38 1 0 0.698087 5.838251 11.965389 39 1 0 3.166914 4.942182 8.552161 40 1 0 1.457200 5.942120 7.062416 41 1 0 1.969930 8.712421 2.474896 42 1 0 0.533555 10.963851 -0.886755 43 1 0 -1.539936 11.550706 0.427226 44 1 0 -0.972780 11.058194 4.869087 45 1 0 -0.281749 10.076415 6.174469 46 1 0 -0.494570 6.482816 3.647970 47 1 0 -2.270153 6.489644 3.598512 48 1 0 -1.344998 7.410125 2.397547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733404 5.428545 0.000000 4 O 4.624297 4.241344 4.794548 0.000000 5 N 5.411582 3.866789 5.493733 2.823428 0.000000 6 N 5.907208 5.167349 6.061535 3.048702 1.349076 7 N 7.601612 5.285897 5.338710 4.404523 2.190333 8 N 2.553900 5.228569 7.398127 2.731136 4.344051 9 N 9.345498 12.620240 13.034786 8.925610 10.063357 10 C 7.189323 5.813259 5.927959 3.984782 2.080284 11 C 6.561138 3.982368 5.028209 3.741090 1.345159 12 C 4.052701 3.007093 5.792967 2.422952 1.441841 13 C 4.016826 2.879200 4.879461 1.404368 2.474409 14 C 2.853566 2.985711 5.900272 2.441156 3.831201 15 C 3.744776 3.804649 5.649742 2.944304 5.024140 16 C 1.735874 4.198745 7.173518 2.924000 4.246415 17 C 1.715254 6.298889 9.522402 4.944302 5.868559 18 C 2.542002 6.308378 8.758310 4.030756 5.284993 19 C 8.184977 11.505586 12.144569 7.892481 9.066213 20 C 3.980359 7.582262 9.429874 4.688937 5.977508 21 C 4.701047 8.665397 10.768238 6.001739 6.949313 22 C 6.075627 9.886409 11.546410 6.880411 7.851071 23 C 6.760276 10.151413 11.120782 6.682553 7.904258 24 C 6.290456 9.249929 9.830194 5.534737 7.064576 25 C 4.973137 7.935797 8.914494 4.405263 6.053768 26 C 5.253768 2.376527 3.627470 2.356599 2.962324 27 C 6.423374 3.627006 2.350988 2.645767 3.574677 28 C 7.601947 4.082920 1.345635 4.032266 4.575786 29 C 7.846456 3.620577 2.355306 4.944929 5.052102 30 C 6.923789 2.347129 3.613629 4.795714 4.636457 31 C 5.591259 1.356129 4.072672 3.683522 3.629745 32 H 7.980795 6.887562 6.546297 4.704037 3.122219 33 H 6.737293 3.365063 4.828287 4.230318 2.133919 34 H 4.084741 4.770622 5.746282 0.978243 3.221716 35 H 2.857637 2.264066 6.243022 3.360720 4.108181 36 H 2.451636 7.210720 10.602064 6.005775 6.787067 37 H 4.427400 8.674059 11.298868 6.505043 7.192920 38 H 6.777672 10.747596 12.586817 7.899437 8.691002 39 H 7.115923 9.693848 9.668432 5.729872 7.404606 40 H 4.910864 7.321482 7.922361 3.570862 5.580736 41 H 6.562430 4.515195 2.593464 2.246659 3.691894 42 H 8.885299 4.508962 2.598574 5.989632 6.014905 43 H 7.364754 2.559584 4.513733 5.765773 5.374200 44 H 4.113784 2.312384 6.121513 3.364317 2.072949 45 H 3.469336 3.842035 6.736485 2.721303 2.045095 46 H 4.222548 4.647713 5.539687 2.600244 5.139535 47 H 3.519106 4.381243 6.627540 3.931322 5.937973 48 H 4.645660 3.477924 4.927434 3.334120 5.217044 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414951 6.377266 0.000000 9 N 9.063950 11.133034 7.617551 0.000000 10 C 1.321517 1.358158 5.693528 9.819848 0.000000 11 C 2.203700 1.321466 5.613895 11.222108 2.086059 12 C 2.428844 3.594593 3.342200 9.957959 3.465222 13 C 3.270270 4.339882 2.937320 9.935287 4.233375 14 C 4.596665 5.838246 2.467563 10.020658 5.688421 15 C 5.702611 6.830593 3.157544 10.329325 6.704315 16 C 4.700682 6.391777 1.303978 8.880388 5.958248 17 C 5.980307 7.992173 2.304925 7.760414 7.300803 18 C 5.189721 7.306829 1.376115 6.856586 6.492277 19 C 8.133418 10.263436 6.471873 1.163200 8.976872 20 C 5.554535 7.784882 2.454831 5.389840 6.773073 21 C 6.440262 8.698892 3.724346 4.831489 7.622209 22 C 7.152905 9.406221 4.867709 3.508835 8.222441 23 C 7.085822 9.284427 5.075384 2.592365 8.052176 24 C 6.288211 8.430575 4.238757 3.509920 7.248454 25 C 5.472159 7.641902 2.858095 4.832864 6.568583 26 C 3.967290 4.235108 4.396093 11.257930 4.550596 27 C 4.298728 4.257239 5.160078 11.410063 4.602467 28 C 5.365735 4.786232 6.515091 12.719876 5.417815 29 C 6.066585 5.267242 7.187962 13.816400 6.113290 30 C 5.836870 5.244994 6.664136 13.699677 6.073572 31 C 4.857115 4.749512 5.331948 12.486021 5.343157 32 H 2.100371 2.150388 6.316596 9.512344 1.081578 33 H 3.231203 2.149866 6.099368 12.167914 3.146228 34 H 3.226186 4.967975 1.880410 8.087021 4.335243 35 H 5.083895 6.090341 3.317868 10.925757 6.120390 36 H 6.843328 8.883958 3.348750 7.721531 8.153202 37 H 6.802131 9.024426 4.065731 5.637403 8.015274 38 H 7.973071 10.212969 5.828345 3.488896 9.013824 39 H 6.562262 8.578267 4.881143 3.491347 7.393129 40 H 5.092092 7.138236 2.510722 5.649222 6.155653 41 H 4.081810 4.318728 4.905995 10.595703 4.390930 42 H 7.004546 5.974030 8.264400 14.814757 6.922278 43 H 6.641671 5.938942 7.426103 14.617252 6.859096 44 H 3.260960 3.970283 4.054736 10.892430 4.124871 45 H 2.521984 4.199701 2.742511 9.135020 3.758397 46 H 5.586598 6.843787 2.960706 9.583025 6.568117 47 H 6.614490 7.835271 3.473830 10.542438 7.681379 48 H 6.030932 6.810589 4.158684 11.273434 6.881554 11 12 13 14 15 11 C 0.000000 12 C 2.516458 0.000000 13 C 3.321457 1.554288 0.000000 14 C 4.742513 2.545571 1.562983 0.000000 15 C 5.809521 3.913984 2.553236 1.532982 0.000000 16 C 5.411714 2.952782 2.505896 1.501818 2.481151 17 C 7.159686 4.731834 4.781984 3.914749 4.692570 18 C 6.611886 4.330149 4.227558 3.662338 4.346439 19 C 10.264164 8.881993 8.853049 8.890326 9.230010 20 C 7.309239 5.297195 5.226718 4.916639 5.465126 21 C 8.284145 6.321288 6.463239 6.130111 6.765047 22 C 9.153144 7.397280 7.524143 7.324431 7.873294 23 C 9.153400 7.595905 7.556899 7.515570 7.904601 24 C 8.280430 6.770119 6.534330 6.570250 6.832682 25 C 7.315946 5.579831 5.285399 5.210325 5.525032 26 C 3.187439 2.502639 1.520224 2.534740 3.002054 27 C 3.550042 3.557776 2.529087 3.631877 3.688797 28 C 4.181286 4.690710 3.804156 4.784555 4.699160 29 C 4.497751 5.047833 4.346676 5.135774 5.140038 30 C 4.210995 4.366355 3.844356 4.425844 4.668437 31 C 3.562053 3.092218 2.557154 3.118705 3.626696 32 H 3.130502 4.452246 5.157906 6.592407 7.549257 33 H 1.080677 2.849112 3.520968 4.803424 5.819491 34 H 4.344937 2.658629 1.921401 2.477942 3.055812 35 H 4.869844 2.746765 2.170312 1.093160 2.158534 36 H 8.078761 5.685370 5.840860 4.953359 5.698316 37 H 8.525836 6.466354 6.754331 6.299354 7.053579 38 H 9.985384 8.252265 8.484257 8.258642 8.859297 39 H 8.535114 7.239680 6.881931 7.045983 7.166432 40 H 6.780978 5.113684 4.579118 4.582296 4.737381 41 H 3.848353 3.800549 2.722158 3.875289 3.838676 42 H 5.322034 6.092898 5.430977 6.189680 6.111672 43 H 4.878590 5.049173 4.694441 5.099554 5.382000 44 H 2.732429 1.090613 2.193254 2.814712 4.228670 45 H 3.310797 1.091173 2.181883 2.751048 4.186160 46 H 5.980599 4.209296 2.770951 2.165991 1.092338 47 H 6.773338 4.712569 3.507752 2.172819 1.093009 48 H 5.769073 4.233950 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726897 6.610665 5.693392 0.000000 20 C 3.590414 2.535738 1.466857 4.226641 0.000000 21 C 4.717065 3.032464 2.500824 3.717029 1.403042 22 C 5.971975 4.410413 3.771871 2.451319 2.424050 23 C 6.314698 5.206012 4.264237 1.429165 2.797477 24 C 5.531846 4.942727 3.759941 2.451644 2.424510 25 C 4.148154 3.760322 2.481816 3.717762 1.402801 26 C 3.850561 6.217604 5.716913 10.206265 6.707142 27 C 4.869417 7.215874 6.518809 10.425967 7.312496 28 C 6.129797 8.516888 7.878089 11.758704 8.697220 29 C 6.577036 8.976723 8.525330 12.815125 9.497480 30 C 5.864286 8.200386 7.933940 12.645330 9.045848 31 C 4.513295 6.828557 6.574305 11.409050 7.713496 32 H 6.746742 7.906593 7.008311 8.765170 7.076580 33 H 5.678332 7.567037 7.153465 11.179801 8.001397 34 H 2.419871 4.139248 3.115776 7.023860 3.712005 35 H 2.120932 4.271650 4.331938 9.781907 5.694050 36 H 3.491858 1.081018 2.215177 6.611480 2.941902 37 H 4.824581 2.747120 2.727840 4.584665 2.162945 38 H 6.862842 5.078316 4.648633 2.672355 3.409116 39 H 6.174930 5.882347 4.631279 2.673396 3.409616 40 H 3.765871 4.026438 2.680898 4.594088 2.152632 41 H 4.890209 7.112930 6.240170 9.654997 6.844915 42 H 7.644946 10.048286 9.605404 13.830639 10.570261 43 H 6.509126 8.763075 8.638186 13.544645 9.826017 44 H 3.363215 5.083665 4.955433 9.800553 6.064516 45 H 2.555810 3.869171 3.483073 8.044743 4.413105 46 H 2.756333 4.799418 4.170786 8.520707 5.052543 47 H 2.703536 4.533565 4.422002 9.434045 5.597911 48 H 3.435152 5.727332 5.397952 10.191620 6.504261 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402901 0.000000 24 C 2.792941 2.430695 1.401995 0.000000 25 C 2.418328 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001907 8.952576 7.852890 6.652466 27 C 8.630683 9.525112 9.274480 8.063474 6.994369 28 C 10.016992 10.909598 10.633852 9.402248 8.360045 29 C 10.782033 11.775747 11.626892 10.449264 9.323750 30 C 10.267626 11.364514 11.379545 10.294619 9.076245 31 C 8.911638 10.035015 10.112538 9.078752 7.825603 32 H 7.833644 8.262720 7.985735 7.237135 6.752485 33 H 9.006990 9.962117 10.018158 9.125069 8.078461 34 H 5.034725 5.924456 5.771268 4.663876 3.474731 35 H 6.797655 8.063945 8.384045 7.524710 6.151396 36 H 2.939956 4.261349 5.278649 5.289690 4.289936 37 H 1.085496 2.135687 3.391100 3.878194 3.406151 38 H 2.149819 1.085128 2.159236 3.412473 3.877801 39 H 3.878149 3.412776 2.158573 1.085229 2.150663 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179268 8.957402 8.574994 7.312882 6.347437 42 H 11.860705 12.842024 12.663799 11.466439 10.364393 43 H 11.002220 12.151973 12.249967 11.210262 9.958372 44 H 7.010205 8.165119 8.485544 7.726565 6.498069 45 H 5.332130 6.430324 6.739201 6.041065 4.859686 46 H 6.416944 7.395887 7.258196 6.091579 4.864236 47 H 6.812152 7.961294 8.093324 7.110841 5.799139 48 H 7.819356 8.911863 8.890881 7.766393 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409182 1.387559 0.000000 29 C 2.827025 2.431443 1.387856 0.000000 30 C 2.444940 2.789250 2.385669 1.391872 0.000000 31 C 1.396627 2.382827 2.727069 2.397564 1.386443 32 H 5.518591 5.426407 6.208286 6.996395 7.068649 33 H 3.021551 3.488375 3.856589 3.849293 3.420087 34 H 3.192904 3.611894 4.998648 5.878634 5.632506 35 H 2.760902 4.047156 5.008259 5.060995 4.100768 36 H 7.271933 8.291473 9.588155 10.018420 9.197714 37 H 8.273046 9.075984 10.449159 11.099947 10.460615 38 H 9.977501 10.544079 11.929466 12.766792 12.311248 39 H 8.079394 8.103749 9.386914 10.526589 10.514675 40 H 5.843014 6.072463 7.416183 8.426678 8.268080 41 H 2.146981 1.082975 2.149616 3.407603 3.872137 42 H 3.911469 3.408163 2.149808 1.084653 2.165544 43 H 3.413092 3.873655 3.383908 2.165637 1.084930 44 H 2.735656 3.972485 4.902082 4.954017 4.025631 45 H 3.453068 4.465892 5.684463 6.107761 5.412157 46 H 3.330306 3.686160 4.787792 5.493325 5.259834 47 H 4.009942 4.749556 5.680984 6.004348 5.435872 48 H 2.665379 3.207395 3.967877 4.285580 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379404 0.000000 33 H 2.971624 4.162128 0.000000 34 H 4.428894 4.962777 4.917664 0.000000 35 H 2.820982 7.100324 4.723488 3.483243 0.000000 36 H 7.827506 8.709993 8.492780 5.178803 5.218628 37 H 9.080991 8.295063 9.184218 5.563725 6.814679 38 H 10.967088 9.010890 10.799680 6.946768 8.936836 39 H 9.377391 7.290337 9.403268 4.963121 8.061226 40 H 7.075547 6.407606 7.500527 2.706039 5.604031 41 H 3.371138 5.065791 4.067485 3.174838 4.530697 42 H 3.392059 7.755952 4.611551 6.933898 6.070366 43 H 2.137622 7.874365 3.951294 6.553313 4.571491 44 H 2.793331 5.162507 2.691696 3.639883 2.570007 45 H 4.094754 4.608442 3.796222 2.550687 3.053253 46 H 4.261318 7.302298 6.149676 2.621636 3.063676 47 H 4.435082 8.525000 6.747807 3.870358 2.518522 48 H 3.081850 7.766843 5.619721 3.722219 2.482589 36 37 38 39 40 36 H 0.000000 37 H 2.324989 0.000000 38 H 4.727333 2.463222 0.000000 39 H 6.303572 4.963366 4.306759 0.000000 40 H 4.756581 4.301655 4.962478 2.478374 0.000000 41 H 8.188145 8.735948 9.997395 7.251250 5.383568 42 H 11.086565 12.184484 13.837502 11.501661 9.447763 43 H 9.711808 11.111856 13.067903 11.482229 9.190474 44 H 5.969953 7.012861 8.966443 8.252739 6.073690 45 H 4.768280 5.425359 7.242711 6.626239 4.572175 46 H 5.815631 6.862952 8.427179 6.311189 3.969911 47 H 5.433518 7.012972 8.901651 7.516314 5.117770 48 H 6.732515 8.112566 9.909015 8.020434 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523948 0.000000 44 H 4.460307 5.950434 4.504926 0.000000 45 H 4.540636 7.163320 6.065259 1.773538 0.000000 46 H 3.524344 6.457588 6.095038 4.759610 4.398004 47 H 4.917475 6.927982 6.017027 4.916216 4.842957 48 H 3.562401 5.190816 4.589616 4.422155 4.743916 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773890 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328933 0.0737924 0.0661643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946894803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402951189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000073 -0.000007 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2925 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2917 907. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000068 -0.000003071 -0.000002374 2 9 -0.000000973 -0.000001403 -0.000000376 3 9 0.000001267 0.000003171 0.000002027 4 8 0.000000200 0.000000882 0.000001393 5 7 -0.000000837 -0.000000893 0.000001140 6 7 -0.000003832 0.000001976 0.000001906 7 7 -0.000003393 0.000002782 0.000002748 8 7 0.000001622 -0.000001350 -0.000000234 9 7 0.000000387 0.000001589 0.000001522 10 6 -0.000002699 0.000002065 0.000001062 11 6 -0.000001218 0.000002217 0.000000888 12 6 -0.000001549 0.000000237 0.000000683 13 6 0.000000597 -0.000000914 0.000000056 14 6 0.000000372 -0.000001626 -0.000001227 15 6 0.000002727 -0.000001719 -0.000001974 16 6 0.000000092 -0.000000358 -0.000001121 17 6 -0.000000105 -0.000003108 -0.000001160 18 6 -0.000000553 -0.000001096 -0.000001693 19 6 -0.000000645 0.000001325 0.000000137 20 6 -0.000000028 -0.000001030 -0.000000537 21 6 -0.000000582 -0.000001304 -0.000000051 22 6 -0.000001344 -0.000000401 -0.000000024 23 6 0.000000442 0.000000393 0.000000129 24 6 0.000001069 0.000000836 0.000000483 25 6 0.000000765 0.000000137 0.000000037 26 6 0.000000295 0.000000501 -0.000000043 27 6 0.000000730 0.000001750 0.000000659 28 6 0.000003389 0.000001495 -0.000000373 29 6 0.000000562 0.000001156 0.000001123 30 6 0.000000226 0.000000193 -0.000000492 31 6 0.000001243 -0.000000832 -0.000000585 32 1 -0.000003251 0.000002936 0.000002781 33 1 -0.000002441 0.000000526 0.000001077 34 1 0.000000094 0.000001102 -0.000000367 35 1 0.000000468 -0.000002032 -0.000001319 36 1 -0.000000901 -0.000003437 -0.000002219 37 1 -0.000001440 -0.000002145 -0.000001204 38 1 -0.000001369 -0.000001002 -0.000000400 39 1 0.000001311 0.000001853 0.000000849 40 1 0.000001294 0.000000654 0.000000099 41 1 0.000001598 0.000002008 0.000000926 42 1 0.000001615 0.000001466 0.000000458 43 1 0.000000390 -0.000000616 -0.000000482 44 1 -0.000001857 -0.000001140 0.000000011 45 1 -0.000001782 -0.000001002 -0.000000194 46 1 0.000002648 -0.000000321 -0.000000865 47 1 0.000002793 -0.000001690 -0.000001810 48 1 0.000002673 -0.000000763 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001338 RMS 0.000000293 Search for a local minimum. Step number 17 out of a maximum of 270 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= -1.81D-10 DEPred=-2.24D-10 R= 8.07D-01 Trust test= 8.07D-01 RLast= 1.73D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00302 0.00337 0.00480 0.00824 Eigenvalues --- 0.00936 0.01128 0.01401 0.01559 0.01647 Eigenvalues --- 0.01804 0.01888 0.02047 0.02063 0.02124 Eigenvalues --- 0.02132 0.02150 0.02168 0.02170 0.02177 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02241 0.02243 0.02268 0.02352 Eigenvalues --- 0.02454 0.02479 0.02544 0.03209 0.04496 Eigenvalues --- 0.04806 0.04878 0.05171 0.05447 0.05572 Eigenvalues --- 0.05639 0.05816 0.06144 0.06688 0.06914 Eigenvalues --- 0.07385 0.08438 0.08472 0.09419 0.12428 Eigenvalues --- 0.15095 0.15649 0.15858 0.15945 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16020 0.16058 0.16204 0.16681 0.17617 Eigenvalues --- 0.19166 0.19893 0.20626 0.22024 0.22194 Eigenvalues --- 0.22550 0.22961 0.23350 0.23536 0.23835 Eigenvalues --- 0.24131 0.24650 0.24938 0.24972 0.25002 Eigenvalues --- 0.25051 0.25319 0.25781 0.25837 0.26268 Eigenvalues --- 0.27273 0.28765 0.29606 0.30249 0.30486 Eigenvalues --- 0.31177 0.33245 0.34409 0.34501 0.34518 Eigenvalues --- 0.34637 0.34694 0.34828 0.34959 0.35291 Eigenvalues --- 0.35359 0.35388 0.35416 0.35437 0.35444 Eigenvalues --- 0.35671 0.35892 0.35916 0.36460 0.36768 Eigenvalues --- 0.39924 0.41076 0.41695 0.42298 0.42383 Eigenvalues --- 0.43015 0.43868 0.45355 0.45795 0.46284 Eigenvalues --- 0.46545 0.46868 0.47023 0.47101 0.47363 Eigenvalues --- 0.47757 0.47880 0.48921 0.49764 0.52354 Eigenvalues --- 0.52904 0.53993 0.54488 0.56121 0.59484 Eigenvalues --- 0.64084 0.67481 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.58037998D-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= 2.37319510D-03 Quartic linear search produced a step of -0.18623. Iteration 1 RMS(Cart)= 0.00003751 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 3.28033 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 -0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 -0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 -0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 -0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 -0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 -0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 -0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 -0.00000 0.00000 0.00000 2.83803 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 -0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 -0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 -0.00000 0.00000 0.00000 2.65110 R38 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 -0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 -0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 -0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 -0.00000 0.00000 0.00000 1.56419 A2 1.85203 -0.00000 -0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 -0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A5 2.25249 0.00000 0.00000 0.00000 0.00000 2.25249 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 -0.00000 0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 -0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 -0.00000 0.00000 0.00000 2.21172 A15 1.94252 -0.00000 0.00000 -0.00000 -0.00000 1.94252 A16 1.90405 0.00000 -0.00000 0.00000 0.00000 1.90405 A17 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86513 A18 1.93421 0.00000 -0.00000 0.00000 0.00000 1.93421 A19 1.91799 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91731 -0.00000 0.00000 -0.00000 -0.00000 1.91731 A22 1.93021 -0.00000 -0.00000 0.00000 0.00000 1.93021 A23 1.87285 0.00000 -0.00000 0.00000 0.00000 1.87286 A24 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A25 1.90191 0.00000 -0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 0.00000 -0.00000 0.00000 0.00000 1.93927 A28 1.91431 -0.00000 -0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 -0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 0.00000 -0.00000 0.00000 0.00000 1.89794 A37 1.89405 0.00000 -0.00000 0.00000 0.00000 1.89405 A38 1.89268 0.00000 -0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 -0.00000 -0.00000 -0.00000 2.15465 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 0.00000 -0.00000 0.00000 -0.00000 2.24769 A45 1.99043 0.00000 -0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 0.00000 2.08364 A47 2.20905 -0.00000 -0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 -0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 -0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 -0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 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0.00001 3.13408 D28 0.01485 -0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 -0.00000 -0.00000 -0.00000 -0.00000 -3.13823 D30 0.93570 0.00000 -0.00000 -0.00002 -0.00002 0.93568 D31 3.05862 -0.00000 -0.00000 -0.00002 -0.00002 3.05859 D32 -1.11149 -0.00000 -0.00000 -0.00002 -0.00002 -1.11152 D33 3.05790 0.00000 -0.00000 -0.00001 -0.00002 3.05789 D34 -1.10236 -0.00000 -0.00000 -0.00001 -0.00002 -1.10238 D35 1.01071 -0.00000 -0.00000 -0.00002 -0.00002 1.01069 D36 -1.12688 0.00000 -0.00000 -0.00001 -0.00002 -1.12689 D37 0.99604 -0.00000 -0.00000 -0.00001 -0.00002 0.99602 D38 3.10912 -0.00000 -0.00000 -0.00002 -0.00002 3.10910 D39 -1.03738 -0.00000 0.00000 -0.00000 -0.00000 -1.03738 D40 1.08202 -0.00000 0.00000 -0.00000 0.00000 1.08202 D41 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13518 D42 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D43 -1.03311 0.00000 0.00000 0.00000 0.00000 -1.03311 D44 1.03287 0.00000 0.00000 0.00000 0.00000 1.03288 D45 1.03474 0.00000 0.00000 0.00000 0.00000 1.03474 D46 -3.12904 0.00000 0.00000 0.00000 0.00001 -3.12903 D47 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D48 -0.03597 0.00000 -0.00000 0.00001 0.00001 -0.03596 D49 -3.13776 0.00000 -0.00000 0.00001 0.00000 -3.13775 D50 2.03921 -0.00000 -0.00000 0.00001 0.00001 2.03922 D51 -1.06257 -0.00000 -0.00000 0.00000 0.00000 -1.06257 D52 -2.14261 0.00000 -0.00000 0.00001 0.00001 -2.14260 D53 1.03879 0.00000 -0.00000 0.00000 0.00000 1.03879 D54 1.00505 -0.00000 0.00000 0.00000 0.00000 1.00505 D55 3.10195 -0.00000 0.00000 0.00000 0.00000 3.10195 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11438 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98252 0.00000 0.00000 0.00000 0.00000 0.98252 D59 3.07762 0.00000 0.00000 -0.00000 0.00000 3.07763 D60 3.09113 0.00000 0.00000 0.00000 0.00000 3.09113 D61 -1.09516 0.00000 0.00000 0.00000 0.00000 -1.09516 D62 0.99994 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33852 -0.00000 0.00000 0.00002 0.00002 2.33854 D64 -0.80428 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0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D120 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 -0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D123 -0.00970 0.00000 -0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 -0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.248025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980891 6.702268 2 9 0 -2.021070 10.794845 2.824874 3 9 0 2.456008 9.486259 0.047738 4 8 0 1.048792 8.394535 4.499219 5 7 0 1.085109 11.153083 5.099838 6 7 0 2.101577 10.866815 5.939389 7 7 0 2.715594 12.471337 4.466368 8 7 0 -0.528667 7.361637 6.475028 9 7 0 3.815383 4.272242 11.916713 10 6 0 3.051868 11.684259 5.520893 11 6 0 1.469557 12.101896 4.227251 12 6 0 -0.145202 10.402450 5.142134 13 6 0 -0.085428 9.167042 4.200853 14 6 0 -1.387753 8.319435 4.369447 15 6 0 -1.374615 7.097055 3.444432 16 6 0 -1.518756 7.871971 5.797058 17 6 0 -2.201519 7.295673 8.059294 18 6 0 -0.887688 7.036528 7.763089 19 6 0 3.017356 4.743805 11.213993 20 6 0 0.112752 6.453837 8.663790 21 6 0 -0.089393 6.421226 10.051811 22 6 0 0.857900 5.858351 10.892279 23 6 0 2.035989 5.322358 10.351030 24 6 0 2.253837 5.357312 8.966505 25 6 0 1.297085 5.919447 8.134987 26 6 0 0.058486 9.646031 2.765255 27 6 0 1.199057 9.328128 2.028195 28 6 0 1.343977 9.807279 0.734080 29 6 0 0.385405 10.606029 0.126392 30 6 0 -0.757880 10.929728 0.851254 31 6 0 -0.900398 10.449180 2.143919 32 1 0 4.021037 11.717445 5.999873 33 1 0 0.817784 12.487758 3.456430 34 1 0 0.858020 7.949087 5.349007 35 1 0 -2.243727 8.952915 4.122445 36 1 0 -2.739554 7.102770 8.976848 37 1 0 -0.985792 6.855638 10.483153 38 1 0 0.698123 5.838352 11.965394 39 1 0 3.166892 4.942135 8.552162 40 1 0 1.457176 5.942057 7.062407 41 1 0 1.969920 8.712426 2.474868 42 1 0 0.533520 10.963869 -0.886763 43 1 0 -1.539959 11.550723 0.427238 44 1 0 -0.972772 11.058197 4.869078 45 1 0 -0.281768 10.076401 6.174461 46 1 0 -0.494567 6.482811 3.647956 47 1 0 -2.270150 6.489641 3.598493 48 1 0 -1.344990 7.410124 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733403 5.428545 0.000000 4 O 4.624300 4.241341 4.794560 0.000000 5 N 5.411590 3.866800 5.493758 2.823410 0.000000 6 N 5.907193 5.167360 6.061610 3.048707 1.349075 7 N 7.601621 5.285935 5.338760 4.404500 2.190333 8 N 2.553900 5.228558 7.398133 2.731131 4.344017 9 N 9.345493 12.620226 13.034817 8.925612 10.063307 10 C 7.189313 5.813285 5.928041 3.984773 2.080283 11 C 6.561158 3.982401 5.028217 3.741060 1.345160 12 C 4.052717 3.007083 5.792976 2.422949 1.441840 13 C 4.016832 2.879196 4.879464 1.404367 2.474407 14 C 2.853566 2.985709 5.900267 2.441154 3.831198 15 C 3.744765 3.804656 5.649735 2.944306 5.024139 16 C 1.735873 4.198737 7.173518 2.923998 4.246401 17 C 1.715255 6.298882 9.522408 4.944305 5.868553 18 C 2.542001 6.308366 8.758318 4.030755 5.284965 19 C 8.184972 11.505571 12.144597 7.892482 9.066163 20 C 3.980357 7.582249 9.429888 4.688937 5.977470 21 C 4.701046 8.665365 10.768239 6.001724 6.949242 22 C 6.075626 9.886378 11.546417 6.880399 7.850999 23 C 6.760272 10.151398 11.120806 6.682554 7.904210 24 C 6.290452 9.249932 9.830233 5.534754 7.064559 25 C 4.973132 7.935802 8.914530 4.405283 6.053759 26 C 5.253771 2.376527 3.627470 2.356604 2.962336 27 C 6.423376 3.627006 2.350987 2.645777 3.574694 28 C 7.601947 4.082922 1.345634 4.032277 4.575811 29 C 7.846451 3.620577 2.355305 4.944937 5.052130 30 C 6.923785 2.347130 3.613629 4.795719 4.636482 31 C 5.591258 1.356130 4.072672 3.683524 3.629763 32 H 7.980774 6.887588 6.546405 4.704033 3.122217 33 H 6.737328 3.365102 4.828246 4.230278 2.133919 34 H 4.084741 4.770613 5.746296 0.978242 3.221683 35 H 2.857639 2.264062 6.243012 3.360719 4.108186 36 H 2.451638 7.210716 10.602070 6.005779 6.787068 37 H 4.427399 8.674007 11.298852 6.505014 7.192826 38 H 6.777673 10.747555 12.586815 7.899418 8.690914 39 H 7.115918 9.693864 9.668488 5.729900 7.404609 40 H 4.910858 7.321505 7.922412 3.570904 5.580761 41 H 6.562434 4.515194 2.593464 2.246671 3.691905 42 H 8.885294 4.508963 2.598573 5.989640 6.014935 43 H 7.364748 2.559585 4.513733 5.765778 5.374225 44 H 4.113817 2.312370 6.121506 3.364315 2.072952 45 H 3.469340 3.842014 6.736499 2.721305 2.045094 46 H 4.222534 4.647721 5.539689 2.600249 5.139531 47 H 3.519087 4.381245 6.627530 3.931324 5.937970 48 H 4.645651 3.477937 4.927419 3.334119 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414903 6.377224 0.000000 9 N 9.063881 11.132939 7.617550 0.000000 10 C 1.321517 1.358158 5.693477 9.819750 0.000000 11 C 2.203700 1.321466 5.613863 11.222042 2.086058 12 C 2.428841 3.594594 3.342185 9.957943 3.465220 13 C 3.270280 4.339883 2.937315 9.935286 4.233381 14 C 4.596661 5.838248 2.467565 10.020660 5.688419 15 C 5.702615 6.830598 3.157554 10.329338 6.704319 16 C 4.700655 6.391762 1.303979 8.880387 5.958222 17 C 5.980275 7.992159 2.304926 7.760409 7.300771 18 C 5.189671 7.306788 1.376115 6.856585 6.492223 19 C 8.133348 10.263345 6.471871 1.163200 8.976775 20 C 5.554472 7.784821 2.454831 5.389838 6.773000 21 C 6.440157 8.698791 3.724340 4.831488 7.622091 22 C 7.152801 9.406112 4.867704 3.508834 8.222317 23 C 7.085752 9.284342 5.075383 2.592364 8.052082 24 C 6.288183 8.430528 4.238762 3.509920 7.248404 25 C 5.472139 7.641870 2.858101 4.832864 6.568547 26 C 3.967325 4.235134 4.396092 11.257934 4.550632 27 C 4.298784 4.257268 5.160082 11.410081 4.602521 28 C 5.365802 4.786284 6.515095 12.719897 5.417889 29 C 6.066646 5.267309 7.187961 13.816413 6.113365 30 C 5.836915 5.245058 6.664132 13.699681 6.073634 31 C 4.857147 4.749557 5.331943 12.486019 5.343200 32 H 2.100370 2.150389 6.316538 9.512221 1.081578 33 H 3.231202 2.149867 6.099343 12.167855 3.146228 34 H 3.226162 4.967934 1.880405 8.087024 4.335208 35 H 5.083894 6.090356 3.317868 10.925756 6.120395 36 H 6.843299 8.883950 3.348751 7.721522 8.153174 37 H 6.801998 9.024302 4.065718 5.637404 8.015131 38 H 7.972945 10.212838 5.828338 3.488894 9.013676 39 H 6.562264 8.578243 4.881151 3.491347 7.393110 40 H 5.092118 7.138243 2.510735 5.649223 6.155664 41 H 4.081867 4.318739 4.906002 10.595727 4.390976 42 H 7.004611 5.974104 8.264399 14.814773 6.922361 43 H 6.641712 5.939010 7.426098 14.617251 6.859157 44 H 3.260953 3.970287 4.054734 10.892419 4.124869 45 H 2.521973 4.199699 2.742489 9.135008 3.758389 46 H 5.586602 6.843783 2.960716 9.583040 6.568117 47 H 6.614488 7.835275 3.473844 10.542456 7.681377 48 H 6.030945 6.810602 4.158691 11.273446 6.881568 11 12 13 14 15 11 C 0.000000 12 C 2.516460 0.000000 13 C 3.321452 1.554289 0.000000 14 C 4.742515 2.545571 1.562982 0.000000 15 C 5.809522 3.913986 2.553238 1.532983 0.000000 16 C 5.411707 2.952778 2.505894 1.501818 2.481154 17 C 7.159688 4.731842 4.781990 3.914750 4.692565 18 C 6.611861 4.330142 4.227557 3.662338 4.346442 19 C 10.264100 8.881977 8.853046 8.890328 9.230021 20 C 7.309198 5.297183 5.226716 4.916640 5.465134 21 C 8.284071 6.321249 6.463221 6.130105 6.765057 22 C 9.153064 7.397244 7.524127 7.324427 7.873306 23 C 9.153341 7.595889 7.556896 7.515571 7.904611 24 C 8.280401 6.770127 6.534343 6.570258 6.832691 25 C 7.315929 5.579845 5.285416 5.210334 5.525038 26 C 3.187448 2.502641 1.520225 2.534739 3.002056 27 C 3.550043 3.557782 2.529090 3.631874 3.688794 28 C 4.181301 4.690717 3.804159 4.784552 4.699156 29 C 4.497782 5.047836 4.346677 5.135769 5.140035 30 C 4.211034 4.366354 3.844356 4.425840 4.668439 31 C 3.562082 3.092215 2.557153 3.118702 3.626700 32 H 3.130502 4.452244 5.157914 6.592403 7.549261 33 H 1.080677 2.849113 3.520953 4.803427 5.819488 34 H 4.344897 2.658616 1.921397 2.477941 3.055819 35 H 4.869861 2.746767 2.170312 1.093160 2.158534 36 H 8.078771 5.685384 5.840867 4.953360 5.698308 37 H 8.525742 6.466294 6.754298 6.299339 7.053585 38 H 9.985287 8.252216 8.484234 8.258635 8.859310 39 H 8.535103 7.239703 6.881956 7.045995 7.166441 40 H 6.780993 5.113723 4.579153 4.582311 4.737384 41 H 3.848339 3.800557 2.722161 3.875287 3.838672 42 H 5.322068 6.092902 5.430978 6.189675 6.111668 43 H 4.878635 5.049171 4.694440 5.099550 5.382003 44 H 2.732438 1.090613 2.193256 2.814722 4.228681 45 H 3.310799 1.091173 2.181882 2.751038 4.186153 46 H 5.980592 4.209298 2.770954 2.165991 1.092338 47 H 6.773341 4.712569 3.507752 2.172818 1.093009 48 H 5.769079 4.233952 2.815178 2.171895 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432282 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590414 2.535736 1.466857 4.226639 0.000000 21 C 4.717060 3.032468 2.500823 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942719 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850560 6.217608 5.716913 10.206268 6.707143 27 C 4.869418 7.215881 6.518815 10.425983 7.312505 28 C 6.129797 8.516893 7.878094 11.758723 8.697230 29 C 6.577032 8.976723 8.525329 12.815137 9.497484 30 C 5.864281 8.200384 7.933935 12.645332 9.045846 31 C 4.513291 6.828556 6.574300 11.409047 7.713492 32 H 6.746711 7.906547 7.008245 8.765048 7.076491 33 H 5.678331 7.567053 7.153451 11.179745 8.001367 34 H 2.419868 4.139249 3.115775 7.023861 3.712006 35 H 2.120932 4.271652 4.331936 9.781905 5.694050 36 H 3.491859 1.081018 2.215176 6.611471 2.941898 37 H 4.824569 2.747129 2.727837 4.584666 2.162944 38 H 6.862836 5.078319 4.648633 2.672355 3.409115 39 H 6.174936 5.882339 4.631278 2.673396 3.409616 40 H 3.765879 4.026427 2.680897 4.594088 2.152632 41 H 4.890213 7.112940 6.240180 9.655019 6.844930 42 H 7.644942 10.048285 9.605404 13.830652 10.570265 43 H 6.509119 8.763070 8.638179 13.544643 9.826011 44 H 3.363225 5.083688 4.955438 9.800542 6.064514 45 H 2.555794 3.869172 3.483061 8.044730 4.413092 46 H 2.756333 4.799410 4.170788 8.520720 5.052551 47 H 2.703538 4.533557 4.422007 9.434062 5.597923 48 H 3.435153 5.727328 5.397954 10.191630 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969638 9.001895 8.952578 7.852909 6.652486 27 C 8.630677 9.525111 9.274494 8.063503 6.994399 28 C 10.016987 10.909598 10.633868 9.402281 8.360076 29 C 10.782019 11.775739 11.626901 10.449290 9.323775 30 C 10.267605 11.364498 11.379546 10.294638 9.076264 31 C 8.911616 10.034995 10.112534 9.078766 7.825618 32 H 7.833503 8.262570 7.985620 7.237071 6.752437 33 H 9.006932 9.962053 10.018108 9.125045 8.078448 34 H 5.034711 5.924445 5.771270 4.663893 3.474752 35 H 6.797646 8.063937 8.384044 7.524717 6.151404 36 H 2.939966 4.261353 5.278641 5.289677 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179269 8.957408 8.575014 7.312917 6.347471 42 H 11.860693 12.842016 12.663809 11.466467 10.364420 43 H 11.002195 12.151951 12.249963 11.210277 9.958387 44 H 7.010177 8.165091 8.485534 7.726578 6.498089 45 H 5.332088 6.430288 6.739188 6.041077 4.859702 46 H 6.416956 7.395900 7.258208 6.091588 4.864241 47 H 6.812172 7.961316 8.093340 7.110850 5.799144 48 H 7.819362 8.911872 8.890890 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827025 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727069 2.397563 1.386442 32 H 5.518634 5.426475 6.208378 6.996487 7.068721 33 H 3.021534 3.488336 3.856558 3.849287 3.420105 34 H 3.192906 3.611904 4.998659 5.878640 5.632507 35 H 2.760898 4.047150 5.008251 5.060984 4.100759 36 H 7.271939 8.291481 9.588161 10.018421 9.197713 37 H 8.273014 9.075962 10.449137 11.099915 10.460576 38 H 9.977480 10.544069 11.929456 12.766773 12.311221 39 H 8.079426 8.103793 9.386962 10.526631 10.514709 40 H 5.843053 6.072511 7.416231 8.426720 8.268117 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735649 3.972480 4.902075 4.954006 4.025618 45 H 3.453068 4.465901 5.684472 6.107762 5.412152 46 H 3.330314 3.686165 4.787798 5.493331 5.259843 47 H 4.009941 4.749551 5.680977 6.004340 5.435868 48 H 2.665380 3.207386 3.967868 4.285575 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379452 0.000000 33 H 2.971639 4.162128 0.000000 34 H 4.428892 4.962743 4.917621 0.000000 35 H 2.820976 7.100326 4.723510 3.483240 0.000000 36 H 7.827507 8.709948 8.492806 5.178805 5.218631 37 H 9.080950 8.294897 9.184144 5.563698 6.814660 38 H 10.967058 9.010712 10.799601 6.946751 8.936825 39 H 9.377418 7.290307 9.403256 4.963150 8.061238 40 H 7.075580 6.407610 7.500539 2.706085 5.604045 41 H 3.371138 5.065854 4.067433 3.174852 4.530692 42 H 3.392059 7.756056 4.611548 6.933905 6.070355 43 H 2.137623 7.874436 3.951329 6.553312 4.571482 44 H 2.793319 5.162502 2.691711 3.639876 2.570020 45 H 4.094745 4.608431 3.796228 2.550677 3.053241 46 H 4.261326 7.302300 6.149661 2.621647 3.063676 47 H 4.435081 8.524998 6.747809 3.870366 2.518519 48 H 3.081857 7.766861 5.619718 3.722223 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325018 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303555 4.963367 4.306760 0.000000 40 H 4.756562 4.301655 4.962479 2.478376 0.000000 41 H 8.188156 8.735934 9.997393 7.251300 5.383620 42 H 11.086565 12.184452 13.837484 11.501706 9.447806 43 H 9.711805 11.111812 13.067871 11.482259 9.190507 44 H 5.969983 7.012811 8.966402 8.252766 6.073732 45 H 4.768288 5.425292 7.242662 6.626267 4.572217 46 H 5.815618 6.862961 8.427195 6.311197 3.969911 47 H 5.433505 7.012994 8.901677 7.516319 5.117764 48 H 6.732509 8.112568 9.909024 8.020444 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523948 0.000000 44 H 4.460305 5.950422 4.504912 0.000000 45 H 4.540652 7.163322 6.065249 1.773537 0.000000 46 H 3.524346 6.457594 6.095047 4.759620 4.398000 47 H 4.917470 6.927973 6.017024 4.916226 4.842946 48 H 3.562388 5.190809 4.589622 4.422163 4.743909 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328932 0.0737925 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946074881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402131881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000041 0.000001 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2035 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2500 511. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000179 -0.000003002 -0.000002227 2 9 -0.000000635 -0.000001431 -0.000000961 3 9 0.000001999 0.000003016 0.000001571 4 8 0.000000655 0.000001017 0.000000169 5 7 -0.000001618 0.000000712 0.000001031 6 7 -0.000002646 0.000001314 0.000001212 7 7 -0.000002937 0.000002371 0.000002161 8 7 0.000000615 -0.000000996 -0.000000611 9 7 0.000000061 0.000001746 0.000001187 10 6 -0.000002850 0.000002463 0.000002374 11 6 -0.000002144 0.000001243 0.000001230 12 6 -0.000001799 -0.000000192 0.000000285 13 6 0.000000157 0.000000029 -0.000000312 14 6 0.000000453 -0.000001679 -0.000001084 15 6 0.000002753 -0.000001108 -0.000001333 16 6 0.000000329 -0.000001401 -0.000001242 17 6 -0.000000321 -0.000002747 -0.000001600 18 6 0.000000041 -0.000001532 -0.000001246 19 6 -0.000000122 0.000001110 0.000000652 20 6 0.000000097 -0.000000915 -0.000000563 21 6 -0.000000754 -0.000001361 -0.000000627 22 6 -0.000000757 -0.000000678 -0.000000239 23 6 0.000000042 0.000000527 0.000000212 24 6 0.000000913 0.000000883 0.000000678 25 6 0.000000585 0.000000405 0.000000099 26 6 0.000000566 0.000000149 0.000000347 27 6 0.000001019 0.000001545 0.000000787 28 6 0.000002100 0.000001689 0.000000649 29 6 0.000001064 0.000001123 0.000000637 30 6 0.000000408 0.000000066 -0.000000247 31 6 0.000000437 -0.000000463 -0.000000249 32 1 -0.000003068 0.000003088 0.000002753 33 1 -0.000002377 0.000000685 0.000001135 34 1 0.000000482 0.000000360 0.000000260 35 1 0.000000364 -0.000002024 -0.000001325 36 1 -0.000000845 -0.000003379 -0.000002114 37 1 -0.000001456 -0.000002204 -0.000001119 38 1 -0.000001369 -0.000001031 -0.000000377 39 1 0.000001305 0.000001870 0.000000889 40 1 0.000001309 0.000000667 0.000000111 41 1 0.000001627 0.000001958 0.000000964 42 1 0.000001513 0.000001467 0.000000577 43 1 0.000000315 -0.000000612 -0.000000498 44 1 -0.000001855 -0.000000998 -0.000000047 45 1 -0.000001605 -0.000000739 -0.000000052 46 1 0.000002693 -0.000000365 -0.000000909 47 1 0.000002741 -0.000001877 -0.000001867 48 1 0.000002692 -0.000000772 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000105 Search for a local minimum. Step number 18 out of a maximum of 270 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 18 DE= -9.00D-11 DEPred=-8.25D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.53D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00308 0.00355 0.00438 0.00814 Eigenvalues --- 0.00927 0.01107 0.01373 0.01543 0.01650 Eigenvalues --- 0.01804 0.01888 0.02052 0.02063 0.02125 Eigenvalues --- 0.02133 0.02146 0.02167 0.02170 0.02180 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02241 0.02244 0.02271 0.02353 Eigenvalues --- 0.02472 0.02485 0.02544 0.03235 0.04510 Eigenvalues --- 0.04792 0.04861 0.05172 0.05439 0.05578 Eigenvalues --- 0.05632 0.05699 0.06070 0.06695 0.06812 Eigenvalues --- 0.07536 0.08447 0.08453 0.09473 0.12438 Eigenvalues --- 0.15125 0.15543 0.15762 0.15904 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16023 0.16061 0.16156 0.16682 0.17774 Eigenvalues --- 0.19233 0.19476 0.20706 0.22038 0.22048 Eigenvalues --- 0.22539 0.22939 0.23311 0.23541 0.23890 Eigenvalues --- 0.24127 0.24647 0.24885 0.24969 0.24998 Eigenvalues --- 0.25054 0.25295 0.25743 0.25848 0.26376 Eigenvalues --- 0.27694 0.28876 0.29876 0.30269 0.30485 Eigenvalues --- 0.31693 0.33265 0.34423 0.34489 0.34525 Eigenvalues --- 0.34635 0.34779 0.34851 0.34986 0.35295 Eigenvalues --- 0.35359 0.35386 0.35424 0.35441 0.35447 Eigenvalues --- 0.35684 0.35891 0.35918 0.36475 0.36821 Eigenvalues --- 0.40118 0.41033 0.41704 0.42099 0.42300 Eigenvalues --- 0.42982 0.43922 0.45255 0.45421 0.46282 Eigenvalues --- 0.46632 0.46850 0.47001 0.47357 0.47382 Eigenvalues --- 0.47776 0.47866 0.49377 0.49847 0.52289 Eigenvalues --- 0.52448 0.53953 0.54281 0.56059 0.59376 Eigenvalues --- 0.63951 0.67370 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.26714279D-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= 2.44984145D-03 Quartic linear search produced a step of -0.05765. Iteration 1 RMS(Cart)= 0.00002151 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 -0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 -0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 -0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 -0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 -0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 -0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 -0.00000 0.00000 0.00000 2.89692 R24 2.83803 -0.00000 -0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 -0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 -0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 -0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 -0.00000 0.00000 0.00000 2.65110 R38 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 -0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 -0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 -0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 -0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25249 0.00000 -0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 -0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 -0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 -0.00000 0.00000 0.00000 2.21172 A15 1.94252 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 -0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 -0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91731 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 -0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 -0.00000 -0.00000 -0.00000 1.87286 A24 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 -0.00000 0.00000 0.00000 1.90191 A26 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A27 1.93927 0.00000 -0.00000 0.00000 0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 -0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 -0.00000 0.00000 0.00000 1.89794 A37 1.89405 0.00000 -0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 -0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 -0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 -0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 -0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 -0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 -0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 0.00000 -0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 -0.00000 0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 -0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 -0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 -0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 -0.00000 0.00000 0.00000 2.07103 A73 2.07687 0.00000 -0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 -0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 -0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 -0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 -0.00000 0.00000 0.00000 2.14544 A84 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00001 -0.00001 3.14102 D3 0.00761 0.00000 -0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 -0.00000 -0.00000 -0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27211 D6 -0.83928 0.00000 0.00000 0.00000 0.00000 -0.83928 D7 -2.94584 0.00000 0.00000 0.00000 0.00000 -2.94584 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00890 D9 3.06045 0.00000 -0.00000 0.00001 0.00001 3.06046 D10 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05278 D13 0.09620 -0.00000 0.00000 -0.00000 -0.00000 0.09620 D14 -1.56138 -0.00000 0.00000 -0.00001 -0.00001 -1.56139 D15 2.58213 -0.00000 0.00000 -0.00001 -0.00001 2.58212 D16 0.53277 -0.00000 0.00000 -0.00001 -0.00001 0.53275 D17 1.47102 0.00000 0.00000 -0.00001 -0.00001 1.47101 D18 -0.66865 -0.00000 0.00000 -0.00001 -0.00001 -0.66866 D19 -2.71802 -0.00000 0.00000 -0.00001 -0.00001 -2.71803 D20 -0.00459 -0.00000 -0.00000 -0.00000 -0.00000 -0.00460 D21 3.12922 -0.00000 -0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D23 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D25 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 -0.00000 0.00001 0.00001 3.13408 D28 0.01486 -0.00000 -0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 -0.00000 -0.00000 -3.13823 D30 0.93568 -0.00000 0.00000 -0.00000 0.00000 0.93568 D31 3.05859 -0.00000 0.00000 -0.00000 0.00000 3.05860 D32 -1.11152 0.00000 0.00000 0.00000 0.00000 -1.11151 D33 3.05789 -0.00000 0.00000 0.00000 0.00000 3.05789 D34 -1.10238 -0.00000 0.00000 0.00000 0.00000 -1.10238 D35 1.01069 0.00000 0.00000 0.00000 0.00001 1.01070 D36 -1.12689 0.00000 0.00000 0.00000 0.00000 -1.12689 D37 0.99602 -0.00000 0.00000 0.00000 0.00000 0.99603 D38 3.10910 0.00000 0.00000 0.00001 0.00001 3.10910 D39 -1.03738 0.00000 0.00000 0.00000 0.00000 -1.03738 D40 1.08202 0.00000 -0.00000 0.00000 0.00000 1.08202 D41 -3.13518 0.00000 0.00000 0.00000 0.00000 -3.13518 D42 3.13067 0.00000 -0.00000 0.00000 0.00000 3.13067 D43 -1.03311 0.00000 -0.00000 0.00000 0.00000 -1.03311 D44 1.03288 0.00000 -0.00000 0.00000 0.00000 1.03288 D45 1.03474 -0.00000 -0.00000 -0.00000 -0.00000 1.03474 D46 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D47 -1.06305 -0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D48 -0.03596 -0.00000 -0.00000 0.00000 0.00000 -0.03596 D49 -3.13775 -0.00000 -0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 -0.00000 0.00000 0.00000 2.03922 D51 -1.06257 -0.00000 -0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14260 0.00000 -0.00000 0.00001 0.00001 -2.14260 D53 1.03879 0.00000 -0.00000 0.00000 0.00000 1.03880 D54 1.00505 -0.00000 -0.00000 0.00000 0.00000 1.00506 D55 3.10195 -0.00000 -0.00000 0.00000 0.00000 3.10195 D56 -1.08613 -0.00000 -0.00000 0.00000 -0.00000 -1.08613 D57 -1.11437 0.00000 -0.00000 0.00000 0.00000 -1.11437 D58 0.98252 0.00000 -0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 -0.00000 0.00000 0.00000 3.07763 D60 3.09113 0.00000 -0.00000 0.00000 0.00000 3.09113 D61 -1.09516 0.00000 -0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 -0.00000 0.00000 0.00000 0.99995 D63 2.33854 0.00000 -0.00000 0.00000 0.00000 2.33854 D64 -0.80427 0.00000 -0.00000 -0.00000 -0.00000 -0.80427 D65 -1.81028 0.00000 -0.00000 0.00001 0.00000 -1.81028 D66 1.33009 -0.00000 -0.00000 -0.00000 -0.00000 1.33009 D67 0.27604 0.00000 -0.00000 0.00000 0.00000 0.27605 D68 -2.86677 0.00000 -0.00000 -0.00000 -0.00000 -2.86677 D69 -0.01413 -0.00000 0.00000 -0.00000 -0.00000 -0.01413 D70 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13992 D71 3.10024 -0.00000 0.00000 0.00000 0.00000 3.10024 D72 -0.02889 -0.00000 0.00000 0.00000 0.00000 -0.02889 D73 2.85490 0.00000 0.00000 0.00003 0.00003 2.85494 D74 -0.28474 0.00000 0.00000 0.00003 0.00003 -0.28471 D75 -0.29975 0.00000 0.00000 0.00003 0.00003 -0.29972 D76 2.84379 0.00000 0.00000 0.00003 0.00003 2.84382 D77 3.13236 -0.00000 0.00000 0.00000 0.00000 3.13236 D78 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D79 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D80 3.11025 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D82 -0.00254 0.00000 -0.00000 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0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 -0.00000 0.00000 0.00000 3.13539 D105 -0.02852 -0.00000 -0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 -0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 -0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 -0.00000 -0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D116 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 0.00000 -0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 -0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.103265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980898 6.702273 2 9 0 -2.021069 10.794855 2.824871 3 9 0 2.456000 9.486237 0.047736 4 8 0 1.048790 8.394539 4.499218 5 7 0 1.085116 11.153085 5.099833 6 7 0 2.101583 10.866821 5.939387 7 7 0 2.715603 12.471333 4.466356 8 7 0 -0.528667 7.361644 6.475032 9 7 0 3.815382 4.272238 11.916714 10 6 0 3.051874 11.684263 5.520887 11 6 0 1.469566 12.101890 4.227239 12 6 0 -0.145197 10.402456 5.142136 13 6 0 -0.085430 9.167048 4.200855 14 6 0 -1.387756 8.319442 4.369452 15 6 0 -1.374621 7.097062 3.444437 16 6 0 -1.518756 7.871980 5.797063 17 6 0 -2.201520 7.295675 8.059296 18 6 0 -0.887688 7.036530 7.763092 19 6 0 3.017356 4.743802 11.213993 20 6 0 0.112752 6.453837 8.663792 21 6 0 -0.089411 6.421187 10.051809 22 6 0 0.857882 5.858311 10.892277 23 6 0 2.035989 5.322356 10.351031 24 6 0 2.253855 5.357348 8.966510 25 6 0 1.297103 5.919484 8.134992 26 6 0 0.058484 9.646033 2.765256 27 6 0 1.199051 9.328121 2.028195 28 6 0 1.343973 9.807266 0.734077 29 6 0 0.385403 10.606017 0.126388 30 6 0 -0.757880 10.929725 0.851250 31 6 0 -0.900398 10.449183 2.143918 32 1 0 4.021042 11.717451 5.999869 33 1 0 0.817793 12.487747 3.456415 34 1 0 0.858018 7.949091 5.349006 35 1 0 -2.243730 8.952922 4.122451 36 1 0 -2.739556 7.102771 8.976849 37 1 0 -0.985825 6.855570 10.483151 38 1 0 0.698090 5.838282 11.965388 39 1 0 3.166924 4.942200 8.552168 40 1 0 1.457208 5.942122 7.062415 41 1 0 1.969913 8.712418 2.474870 42 1 0 0.533518 10.963851 -0.886769 43 1 0 -1.539957 11.550721 0.427231 44 1 0 -0.972768 11.058205 4.869088 45 1 0 -0.281756 10.076406 6.174464 46 1 0 -0.494574 6.482816 3.647959 47 1 0 -2.270157 6.489650 3.598500 48 1 0 -1.344998 7.410130 2.397537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889061 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624300 4.241343 4.794553 0.000000 5 N 5.411595 3.866803 5.493760 2.823408 0.000000 6 N 5.907198 5.167363 6.061615 3.048711 1.349074 7 N 7.601626 5.285934 5.338764 4.404497 2.190333 8 N 2.553900 5.228564 7.398126 2.731132 4.344018 9 N 9.345495 12.620234 13.034813 8.925617 10.063313 10 C 7.189318 5.813287 5.928050 3.984776 2.080283 11 C 6.561163 3.982399 5.028215 3.741053 1.345160 12 C 4.052720 3.007090 5.792978 2.422949 1.441840 13 C 4.016832 2.879199 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744762 3.804660 5.649725 2.944305 5.024139 16 C 1.735873 4.198743 7.173512 2.923997 4.246401 17 C 1.715255 6.298891 9.522403 4.944307 5.868560 18 C 2.542001 6.308374 8.758312 4.030757 5.284971 19 C 8.184973 11.505579 12.144592 7.892486 9.066168 20 C 3.980358 7.582257 9.429883 4.688941 5.977476 21 C 4.701045 8.665386 10.768247 6.001740 6.949275 22 C 6.075625 9.886398 11.546424 6.880414 7.851029 23 C 6.760274 10.151406 11.120801 6.682558 7.904216 24 C 6.290455 9.249929 9.830215 5.534745 7.064538 25 C 4.973135 7.935798 8.914510 4.405271 6.053735 26 C 5.253771 2.376528 3.627470 2.356601 2.962335 27 C 6.423373 3.627006 2.350987 2.645772 3.574693 28 C 7.601945 4.082922 1.345633 4.032272 4.575813 29 C 7.846451 3.620577 2.355305 4.944932 5.052132 30 C 6.923788 2.347130 3.613629 4.795717 4.636484 31 C 5.591262 1.356130 4.072671 3.683522 3.629763 32 H 7.980779 6.887590 6.546416 4.704039 3.122217 33 H 6.737331 3.365096 4.828238 4.230266 2.133919 34 H 4.084741 4.770615 5.746288 0.978242 3.221682 35 H 2.857638 2.264069 6.243011 3.360719 4.108187 36 H 2.451636 7.210724 10.602065 6.005781 6.787076 37 H 4.427397 8.674039 11.298870 6.505040 7.192881 38 H 6.777671 10.747581 12.586829 7.899439 8.690959 39 H 7.115921 9.693853 9.668457 5.729882 7.404568 40 H 4.910863 7.321489 7.922377 3.570873 5.580709 41 H 6.562428 4.515195 2.593464 2.246664 3.691904 42 H 8.885294 4.508963 2.598573 5.989635 6.014938 43 H 7.364753 2.559585 4.513733 5.765776 5.374228 44 H 4.113817 2.312382 6.121517 3.364315 2.072952 45 H 3.469348 3.842024 6.736498 2.721301 2.045093 46 H 4.222531 4.647725 5.539678 2.600250 5.139530 47 H 3.519083 4.381249 6.627520 3.931324 5.937970 48 H 4.645648 3.477938 4.927410 3.334118 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414906 6.377224 0.000000 9 N 9.063889 11.132947 7.617552 0.000000 10 C 1.321517 1.358158 5.693479 9.819759 0.000000 11 C 2.203700 1.321466 5.613862 11.222047 2.086058 12 C 2.428840 3.594594 3.342185 9.957945 3.465220 13 C 3.270282 4.339882 2.937315 9.935290 4.233384 14 C 4.596664 5.838248 2.467565 10.020662 5.688422 15 C 5.702618 6.830596 3.157555 10.329339 6.704322 16 C 4.700657 6.391762 1.303979 8.880389 5.958224 17 C 5.980283 7.992167 2.304926 7.760410 7.300779 18 C 5.189679 7.306794 1.376115 6.856585 6.492230 19 C 8.133356 10.263352 6.471872 1.163200 8.976784 20 C 5.554481 7.784828 2.454832 5.389838 6.773009 21 C 6.440196 8.698830 3.724344 4.831487 7.622132 22 C 7.152837 9.406149 4.867708 3.508833 8.222356 23 C 7.085760 9.284349 5.075384 2.592364 8.052091 24 C 6.288160 8.430503 4.238760 3.509920 7.248380 25 C 5.472113 7.641842 2.858098 4.832864 6.568520 26 C 3.967327 4.235131 4.396091 11.257937 4.550634 27 C 4.298788 4.257268 5.160077 11.410081 4.602527 28 C 5.365806 4.786285 6.515090 12.719896 5.417896 29 C 6.066650 5.267310 7.187959 13.816414 6.113371 30 C 5.836919 5.245058 6.664133 13.699685 6.073637 31 C 4.857149 4.749555 5.331945 12.486024 5.343202 32 H 2.100370 2.150389 6.316541 9.512232 1.081578 33 H 3.231202 2.149867 6.099339 12.167859 3.146228 34 H 3.226167 4.967933 1.880405 8.087030 4.335212 35 H 5.083897 6.090358 3.317868 10.925758 6.120398 36 H 6.843309 8.883961 3.348752 7.721525 8.153184 37 H 6.802060 9.024366 4.065726 5.637402 8.015196 38 H 7.972998 10.212894 5.828343 3.488893 9.013734 39 H 6.562219 8.578193 4.881147 3.491349 7.393059 40 H 5.092059 7.138184 2.510729 5.649223 6.155604 41 H 4.081871 4.318740 4.905995 10.595725 4.390983 42 H 7.004616 5.974106 8.264397 14.814773 6.922368 43 H 6.641716 5.939010 7.426100 14.617256 6.859160 44 H 3.260951 3.970290 4.054731 10.892418 4.124868 45 H 2.521968 4.199698 2.742488 9.135007 3.758385 46 H 5.586606 6.843781 2.960716 9.583041 6.568121 47 H 6.614491 7.835273 3.473845 10.542457 7.681380 48 H 6.030948 6.810599 4.158692 11.273448 6.881571 11 12 13 14 15 11 C 0.000000 12 C 2.516461 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809517 3.913988 2.553238 1.532984 0.000000 16 C 5.411706 2.952779 2.505894 1.501818 2.481154 17 C 7.159695 4.731846 4.781991 3.914749 4.692562 18 C 6.611866 4.330145 4.227559 3.662338 4.346441 19 C 10.264105 8.881980 8.853050 8.890330 9.230022 20 C 7.309203 5.297187 5.226719 4.916641 5.465133 21 C 8.284106 6.321274 6.463237 6.130110 6.765053 22 C 9.153096 7.397265 7.524141 7.324432 7.873303 23 C 9.153347 7.595892 7.556900 7.515573 7.904612 24 C 8.280378 6.770111 6.534335 6.570256 6.832696 25 C 7.315903 5.579826 5.285405 5.210332 5.525044 26 C 3.187441 2.502643 1.520225 2.534738 3.002055 27 C 3.550037 3.557784 2.529088 3.631871 3.688788 28 C 4.181298 4.690721 3.804158 4.784549 4.699149 29 C 4.497780 5.047841 4.346676 5.135767 5.140029 30 C 4.211032 4.366360 3.844356 4.425841 4.668436 31 C 3.562078 3.092220 2.557154 3.118704 3.626700 32 H 3.130502 4.452243 5.157919 6.592406 7.549266 33 H 1.080677 2.849113 3.520945 4.803421 5.819478 34 H 4.344893 2.658615 1.921396 2.477939 3.055816 35 H 4.869861 2.746770 2.170312 1.093160 2.158535 36 H 8.078781 5.685389 5.840868 4.953359 5.698304 37 H 8.525800 6.466336 6.754323 6.299348 7.053579 38 H 9.985336 8.252248 8.484254 8.258642 8.859305 39 H 8.535058 7.239673 6.881938 7.045991 7.166449 40 H 6.780938 5.113683 4.579127 4.582305 4.737395 41 H 3.848334 3.800557 2.722159 3.875282 3.838664 42 H 5.322067 6.092907 5.430978 6.189673 6.111661 43 H 4.878634 5.049177 4.694441 5.099552 5.382002 44 H 2.732443 1.090612 2.193257 2.814724 4.228684 45 H 3.310801 1.091172 2.181882 2.751041 4.186155 46 H 5.980586 4.209300 2.770955 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172818 1.093009 48 H 5.769072 4.233953 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531849 4.942723 3.759942 2.451644 2.424510 25 C 4.148158 3.760318 2.481816 3.717761 1.402801 26 C 3.850559 6.217609 5.716914 10.206271 6.707144 27 C 4.869413 7.215878 6.518812 10.425982 7.312503 28 C 6.129794 8.516891 7.878091 11.758721 8.697227 29 C 6.577030 8.976723 8.525329 12.815136 9.497483 30 C 5.864282 8.200387 7.933938 12.645335 9.045849 31 C 4.513293 6.828560 6.574304 11.409051 7.713496 32 H 6.746713 7.906555 7.008252 8.765059 7.076500 33 H 5.678328 7.567059 7.153453 11.179749 8.001370 34 H 2.419867 4.139251 3.115777 7.023867 3.712009 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611474 2.941900 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882343 4.631279 2.673396 3.409616 40 H 3.765877 4.026433 2.680898 4.594087 2.152632 41 H 4.890206 7.112934 6.240174 9.655016 6.844925 42 H 7.644940 10.048285 9.605403 13.830652 10.570264 43 H 6.509123 8.763075 8.638184 13.544648 9.826016 44 H 3.363223 5.083688 4.955438 9.800541 6.064514 45 H 2.555796 3.869179 3.483064 8.044729 4.413094 46 H 2.756333 4.799406 4.170786 8.520721 5.052550 47 H 2.703539 4.533552 4.422005 9.434062 5.597921 48 H 3.435153 5.727325 5.397953 10.191631 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952581 7.852899 6.652474 27 C 8.630688 9.525120 9.274492 8.063489 6.994383 28 C 10.016998 10.909608 10.633866 9.402265 8.360059 29 C 10.782032 11.775750 11.626901 10.449277 9.323761 30 C 10.267622 11.364513 11.379549 10.294629 9.076253 31 C 8.911633 10.035011 10.112539 9.078759 7.825609 32 H 7.833547 8.262612 7.985630 7.237045 6.752409 33 H 9.006963 9.962081 10.018112 9.125021 8.078422 34 H 5.034726 5.924459 5.771275 4.663886 3.474740 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278644 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957415 8.575010 7.312900 6.347451 42 H 11.860705 12.842028 12.663808 11.466453 10.364404 43 H 11.002213 12.151968 12.249968 11.210270 9.958379 44 H 7.010196 8.165107 8.485534 7.726560 6.498069 45 H 5.332113 6.430308 6.739188 6.041056 4.859678 46 H 6.416950 7.395896 7.258208 6.091594 4.864248 47 H 6.812161 7.961306 8.093340 7.110860 5.799155 48 H 7.819360 8.911870 8.890891 7.766406 6.490078 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518638 5.426483 6.208387 6.996494 7.068726 33 H 3.021521 3.488325 3.856549 3.849279 3.420098 34 H 3.192903 3.611898 4.998653 5.878635 5.632505 35 H 2.760900 4.047150 5.008252 5.060985 4.100763 36 H 7.271939 8.291478 9.588159 10.018421 9.197716 37 H 8.273039 9.075983 10.449158 11.099939 10.460604 38 H 9.977500 10.544086 11.929474 12.766792 12.311244 39 H 8.079406 8.103768 9.386936 10.526607 10.514689 40 H 5.843027 6.072479 7.416199 8.426692 8.268093 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735656 3.972488 4.902086 4.954018 4.025631 45 H 3.453069 4.465900 5.684473 6.107766 5.412158 46 H 3.330313 3.686158 4.787789 5.493324 5.259840 47 H 4.009940 4.749546 5.680970 6.004335 5.435865 48 H 2.665378 3.207380 3.967861 4.285568 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379455 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962750 4.917613 0.000000 35 H 2.820980 7.100330 4.723507 3.483239 0.000000 36 H 7.827511 8.709958 8.492814 5.178807 5.218629 37 H 9.080978 8.294964 9.184197 5.563721 6.814670 38 H 10.967081 9.010775 10.799645 6.946770 8.936832 39 H 9.377401 7.290252 9.403212 4.963134 8.061233 40 H 7.075558 6.407548 7.500486 2.706053 5.604038 41 H 3.371138 5.065864 4.067423 3.174844 4.530690 42 H 3.392059 7.756064 4.611543 6.933900 6.070356 43 H 2.137623 7.874440 3.951324 6.553311 4.571487 44 H 2.793331 5.162501 2.691718 3.639874 2.570024 45 H 4.094751 4.608426 3.796230 2.550673 3.053246 46 H 4.261326 7.302306 6.149650 2.621646 3.063677 47 H 4.435082 8.525002 6.747800 3.870364 2.518518 48 H 3.081856 7.766865 5.619705 3.722221 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.325000 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188150 8.735951 9.997407 7.251271 5.383584 42 H 11.086565 12.184477 13.837503 11.501680 9.447777 43 H 9.711810 11.111842 13.067895 11.482242 9.190486 44 H 5.969983 7.012847 8.966429 8.252736 6.073695 45 H 4.768296 5.425337 7.242693 6.626232 4.572172 46 H 5.815614 6.862953 8.427188 6.311207 3.969925 47 H 5.433498 7.012976 8.901662 7.516335 5.117787 48 H 6.732505 8.112565 9.909021 8.020450 5.636355 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523948 0.000000 44 H 4.460310 5.950436 4.504926 0.000000 45 H 4.540647 7.163326 6.065258 1.773537 0.000000 46 H 3.524338 6.457586 6.095045 4.759623 4.398000 47 H 4.917462 6.927966 6.017024 4.916229 4.842948 48 H 3.562382 5.190802 4.589619 4.422168 4.743911 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737925 0.0661643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9944195512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9400252604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000030 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1094 306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000145 -0.000003139 -0.000002159 2 9 -0.000000214 -0.000001595 -0.000000823 3 9 0.000002259 0.000002978 0.000001386 4 8 0.000000721 0.000000745 0.000000562 5 7 -0.000001662 0.000000511 0.000000733 6 7 -0.000002663 0.000001935 0.000001673 7 7 -0.000002652 0.000002421 0.000002383 8 7 0.000000330 -0.000000935 -0.000000615 9 7 -0.000000036 0.000001780 0.000001075 10 6 -0.000002613 0.000002043 0.000001962 11 6 -0.000002556 0.000001303 0.000001631 12 6 -0.000001744 -0.000000675 -0.000000027 13 6 0.000000184 0.000000243 -0.000000464 14 6 0.000000700 -0.000001506 -0.000000954 15 6 0.000002592 -0.000000943 -0.000001149 16 6 0.000000373 -0.000001668 -0.000001216 17 6 -0.000000427 -0.000002702 -0.000001673 18 6 0.000000126 -0.000001567 -0.000001197 19 6 0.000000213 0.000000977 0.000000977 20 6 0.000000060 -0.000000874 -0.000000468 21 6 -0.000000821 -0.000001305 -0.000000824 22 6 -0.000000675 -0.000000662 -0.000000253 23 6 -0.000000230 0.000000623 0.000000170 24 6 0.000000801 0.000000901 0.000000464 25 6 0.000000600 0.000000365 0.000000098 26 6 0.000000279 0.000000318 0.000000094 27 6 0.000001344 0.000001528 0.000000532 28 6 0.000001652 0.000001720 0.000001021 29 6 0.000001218 0.000001194 0.000000390 30 6 0.000000568 0.000000001 -0.000000185 31 6 -0.000000003 -0.000000449 -0.000000027 32 1 -0.000003106 0.000003135 0.000002712 33 1 -0.000002366 0.000000802 0.000001011 34 1 0.000000580 0.000000305 0.000000407 35 1 0.000000345 -0.000001882 -0.000001436 36 1 -0.000000763 -0.000003390 -0.000002052 37 1 -0.000001416 -0.000002167 -0.000001098 38 1 -0.000001347 -0.000001013 -0.000000337 39 1 0.000001324 0.000001826 0.000000911 40 1 0.000001304 0.000000638 0.000000102 41 1 0.000001519 0.000002061 0.000000892 42 1 0.000001484 0.000001482 0.000000595 43 1 0.000000264 -0.000000602 -0.000000491 44 1 -0.000001944 -0.000000930 -0.000000312 45 1 -0.000001661 -0.000000719 -0.000000028 46 1 0.000002732 -0.000000370 -0.000000915 47 1 0.000002764 -0.000001929 -0.000001910 48 1 0.000002709 -0.000000814 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003390 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000097 Search for a local minimum. Step number 19 out of a maximum of 270 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 19 DE= -5.91D-12 DEPred=-2.10D-11 R= 2.81D-01 Trust test= 2.81D-01 RLast= 7.31D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00315 0.00337 0.00476 0.00811 Eigenvalues --- 0.00921 0.01095 0.01392 0.01516 0.01653 Eigenvalues --- 0.01804 0.01888 0.02052 0.02064 0.02125 Eigenvalues --- 0.02132 0.02152 0.02170 0.02174 0.02180 Eigenvalues --- 0.02193 0.02202 0.02205 0.02217 0.02221 Eigenvalues --- 0.02229 0.02241 0.02244 0.02270 0.02366 Eigenvalues --- 0.02477 0.02481 0.02546 0.03219 0.04510 Eigenvalues --- 0.04801 0.04862 0.05168 0.05454 0.05564 Eigenvalues --- 0.05639 0.05853 0.06175 0.06686 0.06806 Eigenvalues --- 0.07427 0.08446 0.08449 0.09464 0.12444 Eigenvalues --- 0.14888 0.15518 0.15738 0.15903 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16026 0.16059 0.16135 0.16726 0.17779 Eigenvalues --- 0.19187 0.19387 0.20681 0.22041 0.22099 Eigenvalues --- 0.22601 0.22938 0.23291 0.23548 0.23892 Eigenvalues --- 0.24139 0.24648 0.24865 0.24968 0.25006 Eigenvalues --- 0.25052 0.25298 0.25794 0.25837 0.26324 Eigenvalues --- 0.27436 0.28927 0.29799 0.30251 0.30457 Eigenvalues --- 0.31679 0.33264 0.34421 0.34485 0.34533 Eigenvalues --- 0.34633 0.34771 0.34879 0.34981 0.35298 Eigenvalues --- 0.35360 0.35386 0.35423 0.35435 0.35446 Eigenvalues --- 0.35678 0.35900 0.35923 0.36463 0.36836 Eigenvalues --- 0.40419 0.41074 0.41711 0.42000 0.42304 Eigenvalues --- 0.42976 0.43717 0.45297 0.45440 0.46258 Eigenvalues --- 0.46608 0.46883 0.47010 0.47274 0.47365 Eigenvalues --- 0.47798 0.47861 0.49320 0.49936 0.52089 Eigenvalues --- 0.52488 0.54095 0.54338 0.56146 0.59350 Eigenvalues --- 0.63985 0.67380 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.09071458D-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= 2.51007775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94252 A16 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89269 0.00000 0.00000 -0.00000 -0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.318301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980895 6.702267 2 9 0 -2.021070 10.794851 2.824877 3 9 0 2.455996 9.486250 0.047729 4 8 0 1.048790 8.394535 4.499216 5 7 0 1.085114 11.153076 5.099842 6 7 0 2.101569 10.866813 5.939408 7 7 0 2.715609 12.471322 4.466384 8 7 0 -0.528666 7.361638 6.475025 9 7 0 3.815387 4.272252 11.916715 10 6 0 3.051868 11.684251 5.520918 11 6 0 1.469574 12.101883 4.227254 12 6 0 -0.145202 10.402450 5.142132 13 6 0 -0.085430 9.167043 4.200850 14 6 0 -1.387755 8.319435 4.369444 15 6 0 -1.374618 7.097056 3.444429 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201517 7.295678 8.059292 18 6 0 -0.887686 7.036530 7.763086 19 6 0 3.017360 4.743813 11.213993 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089398 6.421216 10.051807 22 6 0 0.857896 5.858343 10.892276 23 6 0 2.035992 5.322364 10.351029 24 6 0 2.253846 5.357330 8.966505 25 6 0 1.297094 5.919464 8.134987 26 6 0 0.058482 9.646031 2.765252 27 6 0 1.199050 9.328124 2.028190 28 6 0 1.343969 9.807274 0.734073 29 6 0 0.385397 10.606026 0.126389 30 6 0 -0.757885 10.929729 0.851252 31 6 0 -0.900401 10.449182 2.143919 32 1 0 4.021031 11.717437 5.999910 33 1 0 0.817811 12.487741 3.456423 34 1 0 0.858018 7.949086 5.349003 35 1 0 -2.243729 8.952915 4.122443 36 1 0 -2.739552 7.102778 8.976847 37 1 0 -0.985803 6.855617 10.483149 38 1 0 0.698113 5.838334 11.965390 39 1 0 3.166907 4.942164 8.552163 40 1 0 1.457190 5.942083 7.062408 41 1 0 1.969913 8.712420 2.474860 42 1 0 0.533511 10.963865 -0.886768 43 1 0 -1.539963 11.550726 0.427238 44 1 0 -0.972769 11.058201 4.869077 45 1 0 -0.281770 10.076399 6.174458 46 1 0 -0.494572 6.482809 3.647953 47 1 0 -2.270156 6.489645 3.598489 48 1 0 -1.344992 7.410125 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733398 5.428545 0.000000 4 O 4.624298 4.241341 4.794560 0.000000 5 N 5.411584 3.866803 5.493767 2.823406 0.000000 6 N 5.907179 5.167363 6.061638 3.048714 1.349074 7 N 7.601615 5.285947 5.338780 4.404493 2.190333 8 N 2.553900 5.228556 7.398129 2.731130 4.344009 9 N 9.345494 12.620224 13.034821 8.925613 10.063294 10 C 7.189301 5.813293 5.928075 3.984775 2.080283 11 C 6.561157 3.982410 5.028220 3.741050 1.345160 12 C 4.052713 3.007080 5.792978 2.422949 1.441841 13 C 4.016829 2.879195 4.879463 1.404367 2.474406 14 C 2.853564 2.985710 5.900263 2.441155 3.831199 15 C 3.744765 3.804660 5.649728 2.944306 5.024139 16 C 1.735873 4.198736 7.173514 2.923996 4.246396 17 C 1.715255 6.298879 9.522404 4.944303 5.868543 18 C 2.542001 6.308363 8.758315 4.030753 5.284956 19 C 8.184973 11.505569 12.144600 7.892482 9.066150 20 C 3.980358 7.582247 9.429887 4.688936 5.977459 21 C 4.701046 8.665366 10.768242 6.001728 6.949240 22 C 6.075625 9.886379 11.546421 6.880402 7.850995 23 C 6.760273 10.151396 11.120807 6.682554 7.904198 24 C 6.290454 9.249927 9.830230 5.534750 7.064538 25 C 4.973134 7.935797 8.914525 4.405277 6.053737 26 C 5.253767 2.376527 3.627470 2.356604 2.962341 27 C 6.423372 3.627006 2.350987 2.645777 3.574700 28 C 7.601943 4.082922 1.345633 4.032277 4.575820 29 C 7.846446 3.620577 2.355306 4.944936 5.052139 30 C 6.923781 2.347130 3.613629 4.795719 4.636490 31 C 5.591255 1.356130 4.072671 3.683523 3.629768 32 H 7.980758 6.887597 6.546449 4.704038 3.122217 33 H 6.737331 3.365111 4.828229 4.230261 2.133918 34 H 4.084739 4.770612 5.746296 0.978242 3.221677 35 H 2.857637 2.264063 6.243009 3.360719 4.108188 36 H 2.451637 7.210711 10.602066 6.005777 6.787057 37 H 4.427398 8.674012 11.298858 6.505021 7.192833 38 H 6.777672 10.747558 12.586822 7.899424 8.690915 39 H 7.115920 9.693857 9.668481 5.729893 7.404581 40 H 4.910861 7.321497 7.922402 3.570891 5.580730 41 H 6.562430 4.515194 2.593464 2.246671 3.691910 42 H 8.885289 4.508963 2.598573 5.989640 6.014945 43 H 7.364744 2.559586 4.513733 5.765778 5.374233 44 H 4.113817 2.312368 6.121508 3.364315 2.072953 45 H 3.469333 3.842009 6.736502 2.721304 2.045093 46 H 4.222533 4.647726 5.539687 2.600252 5.139531 47 H 3.519089 4.381247 6.627522 3.931325 5.937970 48 H 4.645651 3.477941 4.927409 3.334118 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377212 0.000000 9 N 9.063862 11.132910 7.617552 0.000000 10 C 1.321517 1.358158 5.693464 9.819720 0.000000 11 C 2.203699 1.321466 5.613855 11.222022 2.086058 12 C 2.428840 3.594595 3.342182 9.957940 3.465220 13 C 3.270286 4.339884 2.937314 9.935286 4.233386 14 C 4.596663 5.838250 2.467565 10.020662 5.688421 15 C 5.702620 6.830600 3.157555 10.329342 6.704324 16 C 4.700647 6.391756 1.303979 8.880389 5.958215 17 C 5.980256 7.992147 2.304925 7.760409 7.300751 18 C 5.189654 7.306774 1.376115 6.856585 6.492204 19 C 8.133329 10.263317 6.471872 1.163200 8.976746 20 C 5.554454 7.784802 2.454832 5.389838 6.772977 21 C 6.440147 8.698781 3.724342 4.831487 7.622076 22 C 7.152789 9.406098 4.867706 3.508834 8.222300 23 C 7.085733 9.284316 5.075384 2.592364 8.052055 24 C 6.288156 8.430492 4.238762 3.509920 7.248368 25 C 5.472111 7.641837 2.858101 4.832864 6.568513 26 C 3.967339 4.235144 4.396090 11.257935 4.550647 27 C 4.298807 4.257281 5.160079 11.410083 4.602545 28 C 5.365827 4.786303 6.515092 12.719900 5.417919 29 C 6.066668 5.267332 7.187958 13.816415 6.113394 30 C 5.836932 5.245079 6.664130 13.699682 6.073656 31 C 4.857158 4.749571 5.331941 12.486019 5.343216 32 H 2.100370 2.150389 6.316523 9.512184 1.081578 33 H 3.231201 2.149868 6.099335 12.167837 3.146228 34 H 3.226163 4.967925 1.880403 8.087025 4.335204 35 H 5.083895 6.090363 3.317868 10.925758 6.120399 36 H 6.843277 8.883936 3.348751 7.721523 8.153152 37 H 6.801995 9.024303 4.065721 5.637403 8.015125 38 H 7.972938 10.212831 5.828340 3.488893 9.013663 39 H 6.562233 8.578198 4.881150 3.491349 7.393066 40 H 5.092083 7.138201 2.510733 5.649224 6.155622 41 H 4.081891 4.318747 4.905999 10.595730 4.390999 42 H 7.004635 5.974129 8.264396 14.814775 6.922393 43 H 6.641726 5.939032 7.426097 14.617252 6.859178 44 H 3.260950 3.970291 4.054735 10.892417 4.124869 45 H 2.521966 4.199697 2.742485 9.135006 3.758384 46 H 5.586610 6.843784 2.960716 9.583044 6.568123 47 H 6.614491 7.835277 3.473848 10.542464 7.681381 48 H 6.030952 6.810606 4.158691 11.273449 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516461 0.000000 13 C 3.321450 1.554289 0.000000 14 C 4.742517 2.545572 1.562982 0.000000 15 C 5.809522 3.913987 2.553238 1.532983 0.000000 16 C 5.411704 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692566 18 C 6.611852 4.330138 4.227555 3.662338 4.346443 19 C 10.264081 8.881974 8.853047 8.890330 9.230025 20 C 7.309185 5.297180 5.226715 4.916641 5.465136 21 C 8.284069 6.321254 6.463225 6.130107 6.765057 22 C 9.153058 7.397248 7.524130 7.324429 7.873307 23 C 9.153324 7.595886 7.556897 7.515573 7.904614 24 C 8.280374 6.770118 6.534340 6.570259 6.832696 25 C 7.315903 5.579835 5.285411 5.210334 5.525043 26 C 3.187450 2.502641 1.520225 2.534737 3.002055 27 C 3.550044 3.557784 2.529089 3.631871 3.688790 28 C 4.181306 4.690719 3.804159 4.784549 4.699152 29 C 4.497791 5.047837 4.346676 5.135766 5.140031 30 C 4.211046 4.366355 3.844355 4.425839 4.668438 31 C 3.562091 3.092215 2.557152 3.118702 3.626701 32 H 3.130502 4.452244 5.157921 6.592405 7.549268 33 H 1.080677 2.849114 3.520946 4.803427 5.819483 34 H 4.344887 2.658616 1.921397 2.477941 3.055818 35 H 4.869867 2.746768 2.170312 1.093160 2.158535 36 H 8.078764 5.685378 5.840864 4.953359 5.698309 37 H 8.525750 6.466304 6.754305 6.299342 7.053584 38 H 9.985287 8.252223 8.484239 8.258638 8.859310 39 H 8.535067 7.239690 6.881949 7.045995 7.166448 40 H 6.780958 5.113706 4.579143 4.582310 4.737391 41 H 3.848335 3.800560 2.722161 3.875284 3.838666 42 H 5.322078 6.092903 5.430978 6.189672 6.111664 43 H 4.878649 5.049171 4.694440 5.099549 5.382004 44 H 2.732444 1.090612 2.193257 2.814727 4.228685 45 H 3.310800 1.091172 2.181882 2.751036 4.186152 46 H 5.980590 4.209301 2.770957 2.165992 1.092338 47 H 6.773341 4.712569 3.507752 2.172817 1.093009 48 H 5.769079 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206007 4.264236 1.429164 2.797475 24 C 5.531851 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206269 6.707142 27 C 4.869414 7.215877 6.518812 10.425984 7.312504 28 C 6.129794 8.516890 7.878092 11.758724 8.697228 29 C 6.577029 8.976719 8.525326 12.815137 9.497482 30 C 5.864279 8.200380 7.933933 12.645332 9.045845 31 C 4.513289 6.828552 6.574298 11.409046 7.713490 32 H 6.746701 7.906523 7.008222 8.765012 7.076462 33 H 5.678329 7.567051 7.153445 11.179729 8.001357 34 H 2.419867 4.139247 3.115773 7.023862 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409116 39 H 6.174937 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026430 2.680897 4.594088 2.152632 41 H 4.890209 7.112936 6.240177 9.655021 6.844929 42 H 7.644939 10.048281 9.605401 13.830653 10.570263 43 H 6.509118 8.763067 8.638177 13.544643 9.826010 44 H 3.363227 5.083687 4.955438 9.800540 6.064514 45 H 2.555790 3.869165 3.483056 8.044728 4.413088 46 H 2.756333 4.799409 4.170787 8.520724 5.052552 47 H 2.703540 4.533560 4.422011 9.434069 5.597928 48 H 3.435153 5.727329 5.397954 10.191632 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001898 8.952578 7.852905 6.652481 27 C 8.630681 9.525114 9.274494 8.063500 6.994394 28 C 10.016990 10.909602 10.633868 9.402277 8.360071 29 C 10.782022 11.775741 11.626901 10.449286 9.323770 30 C 10.267608 11.364500 11.379545 10.294634 9.076259 31 C 8.911618 10.034997 10.112533 9.078762 7.825613 32 H 7.833482 8.262545 7.985585 7.237029 6.752397 33 H 9.006933 9.962050 10.018093 9.125019 8.078424 34 H 5.034715 5.924448 5.771270 4.663889 3.474746 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939963 4.261351 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179273 8.957412 8.575015 7.312914 6.347466 42 H 11.860695 12.842019 12.663809 11.466463 10.364415 43 H 11.002198 12.151954 12.249963 11.210274 9.958384 44 H 7.010183 8.165096 8.485533 7.726571 6.498081 45 H 5.332092 6.430291 6.739185 6.041068 4.859691 46 H 6.416955 7.395900 7.258210 6.091593 4.864247 47 H 6.812174 7.961318 8.093347 7.110860 5.799154 48 H 7.819363 8.911873 8.890892 7.766406 6.490078 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518652 5.426505 6.208416 6.996522 7.068748 33 H 3.021525 3.488320 3.856545 3.849281 3.420107 34 H 3.192906 3.611904 4.998658 5.878639 5.632507 35 H 2.760897 4.047148 5.008249 5.060981 4.100758 36 H 7.271935 8.291477 9.588157 10.018416 9.197709 37 H 8.273021 9.075969 10.449143 11.099921 10.460582 38 H 9.977485 10.544075 11.929463 12.766778 12.311226 39 H 8.079419 8.103786 9.386955 10.526624 10.514702 40 H 5.843044 6.072500 7.416221 8.426711 8.268109 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735650 3.972481 4.902076 4.954006 4.025617 45 H 3.453067 4.465903 5.684474 6.107763 5.412151 46 H 3.330316 3.686164 4.787797 5.493331 5.259845 47 H 4.009940 4.749546 5.680971 6.004334 5.435864 48 H 2.665377 3.207379 3.967860 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971640 4.162129 0.000000 34 H 4.428892 4.962741 4.917608 0.000000 35 H 2.820975 7.100330 4.723516 3.483240 0.000000 36 H 7.827503 8.709920 8.492805 5.178803 5.218629 37 H 9.080956 8.294884 9.184156 5.563704 6.814662 38 H 10.967063 9.010692 10.799605 6.946756 8.936827 39 H 9.377412 7.290257 9.403221 4.963143 8.061237 40 H 7.075571 6.407565 7.500505 2.706072 5.604044 41 H 3.371138 5.065885 4.067414 3.174852 4.530690 42 H 3.392059 7.756095 4.611543 6.933905 6.070351 43 H 2.137623 7.874461 3.951337 6.553312 4.571482 44 H 2.793319 5.162501 2.691719 3.639877 2.570026 45 H 4.094743 4.608424 3.796230 2.550678 3.053239 46 H 4.261330 7.302308 6.149654 2.621648 3.063677 47 H 4.435080 8.525002 6.747806 3.870367 2.518517 48 H 3.081857 7.766871 5.619712 3.722221 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188152 8.735941 9.997399 7.251292 5.383609 42 H 11.086560 12.184458 13.837489 11.501699 9.447797 43 H 9.711801 11.111818 13.067875 11.482254 9.190500 44 H 5.969981 7.012823 8.966410 8.252755 6.073719 45 H 4.768280 5.425303 7.242669 6.626254 4.572200 46 H 5.815617 6.862958 8.427194 6.311204 3.969919 47 H 5.433507 7.012991 8.901677 7.516332 5.117779 48 H 6.732509 8.112567 9.909024 8.020448 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950422 4.504911 0.000000 45 H 4.540655 7.163323 6.065248 1.773537 0.000000 46 H 3.524344 6.457593 6.095050 4.759625 4.398000 47 H 4.917464 6.927966 6.017023 4.916230 4.842944 48 H 3.562379 5.190804 4.589623 4.422167 4.743907 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948337173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404394390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000018 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000157 -0.000003133 -0.000001986 2 9 -0.000000568 -0.000001457 -0.000001060 3 9 0.000002269 0.000002948 0.000001385 4 8 0.000000698 0.000001048 0.000000060 5 7 -0.000002000 0.000001148 0.000001033 6 7 -0.000002252 0.000001081 0.000001302 7 7 -0.000002889 0.000002409 0.000002236 8 7 0.000000333 -0.000000995 -0.000000767 9 7 -0.000000106 0.000001788 0.000001025 10 6 -0.000002915 0.000002473 0.000002323 11 6 -0.000002376 0.000000851 0.000001190 12 6 -0.000001633 -0.000000462 0.000000225 13 6 0.000000175 0.000000117 -0.000000178 14 6 0.000000762 -0.000001547 -0.000000953 15 6 0.000002497 -0.000000954 -0.000001204 16 6 0.000000491 -0.000001636 -0.000001165 17 6 -0.000000513 -0.000002762 -0.000001659 18 6 0.000000047 -0.000001454 -0.000001049 19 6 0.000000274 0.000000994 0.000000992 20 6 0.000000017 -0.000000900 -0.000000516 21 6 -0.000000794 -0.000001282 -0.000000749 22 6 -0.000000803 -0.000000668 -0.000000273 23 6 -0.000000140 0.000000557 0.000000224 24 6 0.000000781 0.000000986 0.000000433 25 6 0.000000634 0.000000333 0.000000039 26 6 0.000000704 0.000000209 0.000000240 27 6 0.000001245 0.000001446 0.000000695 28 6 0.000001509 0.000001857 0.000000902 29 6 0.000001255 0.000001130 0.000000459 30 6 0.000000560 -0.000000025 -0.000000137 31 6 0.000000240 -0.000000324 -0.000000331 32 1 -0.000003072 0.000003116 0.000002750 33 1 -0.000002297 0.000000794 0.000001084 34 1 0.000000414 0.000000435 0.000000246 35 1 0.000000380 -0.000002016 -0.000001353 36 1 -0.000000790 -0.000003421 -0.000002054 37 1 -0.000001441 -0.000002201 -0.000001080 38 1 -0.000001380 -0.000001035 -0.000000324 39 1 0.000001365 0.000001840 0.000000891 40 1 0.000001345 0.000000670 0.000000097 41 1 0.000001567 0.000002001 0.000000988 42 1 0.000001483 0.000001461 0.000000636 43 1 0.000000253 -0.000000611 -0.000000474 44 1 -0.000001809 -0.000001001 -0.000000138 45 1 -0.000001661 -0.000000680 0.000000010 46 1 0.000002776 -0.000000354 -0.000000898 47 1 0.000002803 -0.000001921 -0.000001915 48 1 0.000002718 -0.000000853 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000087 Search for a local minimum. Step number 20 out of a maximum of 270 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 20 DE= 2.18D-11 DEPred=-1.32D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00316 0.00340 0.00436 0.00783 Eigenvalues --- 0.00880 0.01030 0.01327 0.01536 0.01652 Eigenvalues --- 0.01804 0.01890 0.02052 0.02064 0.02125 Eigenvalues --- 0.02133 0.02153 0.02170 0.02173 0.02180 Eigenvalues --- 0.02194 0.02203 0.02205 0.02217 0.02221 Eigenvalues --- 0.02229 0.02241 0.02244 0.02272 0.02386 Eigenvalues --- 0.02473 0.02501 0.02580 0.03274 0.04534 Eigenvalues --- 0.04771 0.04871 0.05139 0.05538 0.05562 Eigenvalues --- 0.05636 0.05937 0.06372 0.06686 0.06969 Eigenvalues --- 0.07557 0.08448 0.08462 0.09509 0.12443 Eigenvalues --- 0.14944 0.15436 0.15771 0.15904 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16037 0.16061 0.16141 0.16709 0.17937 Eigenvalues --- 0.19075 0.19547 0.20600 0.21961 0.22078 Eigenvalues --- 0.22563 0.22931 0.23349 0.23583 0.23886 Eigenvalues --- 0.24153 0.24656 0.24899 0.24971 0.25014 Eigenvalues --- 0.25063 0.25321 0.25827 0.25867 0.26356 Eigenvalues --- 0.28341 0.29000 0.30142 0.30259 0.30798 Eigenvalues --- 0.32341 0.33254 0.34455 0.34482 0.34536 Eigenvalues --- 0.34650 0.34808 0.34923 0.34984 0.35301 Eigenvalues --- 0.35362 0.35386 0.35418 0.35432 0.35455 Eigenvalues --- 0.35704 0.35902 0.35920 0.36502 0.36796 Eigenvalues --- 0.40441 0.41328 0.41715 0.42169 0.42295 Eigenvalues --- 0.43282 0.43855 0.45348 0.45511 0.46309 Eigenvalues --- 0.46621 0.46930 0.47067 0.47319 0.47362 Eigenvalues --- 0.47813 0.47882 0.49383 0.50140 0.52072 Eigenvalues --- 0.52572 0.54125 0.54495 0.56021 0.59386 Eigenvalues --- 0.64093 0.67502 1.26640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.74194366D-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= 2.50160887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001961 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56272 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94252 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89269 -0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.462572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995912 7.980892 6.702269 2 9 0 -2.021069 10.794862 2.824876 3 9 0 2.455986 9.486231 0.047723 4 8 0 1.048789 8.394540 4.499215 5 7 0 1.085122 11.153076 5.099838 6 7 0 2.101576 10.866816 5.939407 7 7 0 2.715622 12.471314 4.466373 8 7 0 -0.528666 7.361646 6.475030 9 7 0 3.815387 4.272255 11.916719 10 6 0 3.051876 11.684252 5.520914 11 6 0 1.469588 12.101874 4.227240 12 6 0 -0.145196 10.402456 5.142135 13 6 0 -0.085432 9.167049 4.200852 14 6 0 -1.387757 8.319443 4.369449 15 6 0 -1.374624 7.097063 3.444433 16 6 0 -1.518756 7.871981 5.797061 17 6 0 -2.201520 7.295670 8.059292 18 6 0 -0.887687 7.036530 7.763089 19 6 0 3.017360 4.743815 11.213996 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089415 6.421183 10.051807 22 6 0 0.857879 5.858310 10.892275 23 6 0 2.035993 5.322365 10.351032 24 6 0 2.253863 5.357363 8.966511 25 6 0 1.297109 5.919496 8.134992 26 6 0 0.058480 9.646035 2.765253 27 6 0 1.199044 9.328120 2.028188 28 6 0 1.343962 9.807263 0.734069 29 6 0 0.385392 10.606017 0.126384 30 6 0 -0.757887 10.929729 0.851249 31 6 0 -0.900402 10.449187 2.143918 32 1 0 4.021038 11.717439 5.999909 33 1 0 0.817827 12.487725 3.456404 34 1 0 0.858015 7.949092 5.349002 35 1 0 -2.243731 8.952924 4.122449 36 1 0 -2.739558 7.102762 8.976843 37 1 0 -0.985833 6.855557 10.483147 38 1 0 0.698084 5.838275 11.965386 39 1 0 3.166936 4.942224 8.552171 40 1 0 1.457218 5.942140 7.062416 41 1 0 1.969906 8.712414 2.474859 42 1 0 0.533505 10.963851 -0.886774 43 1 0 -1.539963 11.550727 0.427234 44 1 0 -0.972763 11.058209 4.869087 45 1 0 -0.281758 10.076403 6.174461 46 1 0 -0.494578 6.482815 3.647956 47 1 0 -2.270161 6.489653 3.598496 48 1 0 -1.344999 7.410132 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889062 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624300 4.241342 4.794556 0.000000 5 N 5.411597 3.866807 5.493769 2.823401 0.000000 6 N 5.907190 5.167367 6.061647 3.048715 1.349074 7 N 7.601627 5.285948 5.338782 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344008 9 N 9.345495 12.620231 13.034822 8.925619 10.063296 10 C 7.189312 5.813296 5.928085 3.984775 2.080282 11 C 6.561169 3.982410 5.028213 3.741038 1.345160 12 C 4.052723 3.007087 5.792982 2.422947 1.441840 13 C 4.016833 2.879198 4.879463 1.404367 2.474405 14 C 2.853564 2.985715 5.900260 2.441154 3.831198 15 C 3.744759 3.804663 5.649720 2.944306 5.024138 16 C 1.735872 4.198743 7.173511 2.923996 4.246397 17 C 1.715255 6.298891 9.522403 4.944307 5.868558 18 C 2.542001 6.308372 8.758313 4.030757 5.284963 19 C 8.184973 11.505576 12.144600 7.892487 9.066152 20 C 3.980358 7.582255 9.429886 4.688941 5.977465 21 C 4.701045 8.665385 10.768253 6.001743 6.949270 22 C 6.075624 9.886396 11.546431 6.880417 7.851020 23 C 6.760273 10.151404 11.120806 6.682559 7.904201 24 C 6.290455 9.249925 9.830218 5.534743 7.064517 25 C 4.973136 7.935795 8.914511 4.405268 6.053715 26 C 5.253771 2.376528 3.627470 2.356602 2.962339 27 C 6.423372 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082923 1.345633 4.032274 4.575822 29 C 7.846449 3.620577 2.355305 4.944934 5.052142 30 C 6.923787 2.347130 3.613629 4.795718 4.636493 31 C 5.591262 1.356130 4.072671 3.683523 3.629770 32 H 7.980769 6.887600 6.546464 4.704042 3.122216 33 H 6.737342 3.365107 4.828213 4.230244 2.133918 34 H 4.084739 4.770613 5.746291 0.978242 3.221673 35 H 2.857637 2.264070 6.243007 3.360718 4.108190 36 H 2.451636 7.210724 10.602065 6.005782 6.787076 37 H 4.427396 8.674039 11.298877 6.505044 7.192882 38 H 6.777671 10.747580 12.586838 7.899443 8.690953 39 H 7.115922 9.693848 9.668458 5.729877 7.404542 40 H 4.910863 7.321485 7.922376 3.570866 5.580684 41 H 6.562428 4.515195 2.593464 2.246668 3.691909 42 H 8.885291 4.508963 2.598572 5.989637 6.014949 43 H 7.364752 2.559586 4.513732 5.765777 5.374238 44 H 4.113826 2.312379 6.121518 3.364314 2.072954 45 H 3.469349 3.842019 6.736502 2.721299 2.045092 46 H 4.222527 4.647729 5.539676 2.600252 5.139529 47 H 3.519078 4.381251 6.627513 3.931325 5.937968 48 H 4.645645 3.477943 4.927401 3.334118 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377210 0.000000 9 N 9.063865 11.132912 7.617553 0.000000 10 C 1.321517 1.358158 5.693464 9.819723 0.000000 11 C 2.203700 1.321466 5.613852 11.222022 2.086058 12 C 2.428839 3.594594 3.342182 9.957940 3.465220 13 C 3.270288 4.339881 2.937315 9.935290 4.233388 14 C 4.596664 5.838249 2.467566 10.020664 5.688423 15 C 5.702622 6.830596 3.157557 10.329345 6.704325 16 C 4.700649 6.391757 1.303979 8.880389 5.958217 17 C 5.980271 7.992162 2.304926 7.760409 7.300767 18 C 5.189663 7.306781 1.376115 6.856586 6.492213 19 C 8.133332 10.263319 6.471873 1.163200 8.976750 20 C 5.554461 7.784808 2.454832 5.389839 6.772985 21 C 6.440180 8.698815 3.724345 4.831487 7.622112 22 C 7.152819 9.406129 4.867708 3.508833 8.222332 23 C 7.085737 9.284319 5.075384 2.592364 8.052059 24 C 6.288133 8.430466 4.238760 3.509921 7.248343 25 C 5.472087 7.641811 2.858098 4.832865 6.568487 26 C 3.967342 4.235140 4.396091 11.257939 4.550650 27 C 4.298812 4.257279 5.160078 11.410086 4.602552 28 C 5.365834 4.786304 6.515091 12.719902 5.417928 29 C 6.066675 5.267334 7.187959 13.816418 6.113402 30 C 5.836937 5.245080 6.664133 13.699686 6.073662 31 C 4.857162 4.749571 5.331944 12.486024 5.343219 32 H 2.100370 2.150389 6.316524 9.512187 1.081578 33 H 3.231201 2.149868 6.099330 12.167837 3.146228 34 H 3.226164 4.967920 1.880403 8.087032 4.335204 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843296 8.883957 3.348752 7.721525 8.153172 37 H 6.802049 9.024360 4.065726 5.637402 8.015182 38 H 7.972982 10.212878 5.828343 3.488892 9.013712 39 H 6.562189 8.578149 4.881147 3.491350 7.393017 40 H 5.092032 7.138147 2.510728 5.649224 6.155568 41 H 4.081897 4.318744 4.905996 10.595732 4.391006 42 H 7.004643 5.974133 8.264396 14.814778 6.922402 43 H 6.641732 5.939034 7.426100 14.617257 6.859184 44 H 3.260947 3.970293 4.054732 10.892414 4.124867 45 H 2.521960 4.199696 2.742483 9.135002 3.758380 46 H 5.586611 6.843779 2.960718 9.583048 6.568124 47 H 6.614492 7.835273 3.473849 10.542466 7.681382 48 H 6.030955 6.810602 4.158693 11.273453 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809514 3.913988 2.553239 1.532984 0.000000 16 C 5.411703 2.952778 2.505893 1.501818 2.481154 17 C 7.159696 4.731849 4.781992 3.914749 4.692560 18 C 6.611859 4.330144 4.227559 3.662338 4.346442 19 C 10.264082 8.881975 8.853051 8.890331 9.230027 20 C 7.309190 5.297184 5.226720 4.916642 5.465136 21 C 8.284100 6.321275 6.463240 6.130112 6.765054 22 C 9.153085 7.397265 7.524143 7.324433 7.873305 23 C 9.153326 7.595888 7.556900 7.515574 7.904616 24 C 8.280350 6.770103 6.534333 6.570257 6.832701 25 C 7.315878 5.579818 5.285402 5.210332 5.525049 26 C 3.187440 2.502644 1.520225 2.534738 3.002055 27 C 3.550033 3.557787 2.529089 3.631869 3.688785 28 C 4.181299 4.690724 3.804159 4.784547 4.699146 29 C 4.497787 5.047843 4.346676 5.135765 5.140026 30 C 4.211043 4.366361 3.844356 4.425840 4.668436 31 C 3.562086 3.092220 2.557153 3.118704 3.626702 32 H 3.130502 4.452242 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520933 4.803419 5.819470 34 H 4.344878 2.658612 1.921395 2.477938 3.055816 35 H 4.869866 2.746771 2.170311 1.093160 2.158535 36 H 8.078784 5.685392 5.840870 4.953359 5.698302 37 H 8.525802 6.466341 6.754328 6.299349 7.053579 38 H 9.985329 8.252250 8.484258 8.258643 8.859306 39 H 8.535022 7.239662 6.881935 7.045992 7.166455 40 H 6.780907 5.113671 4.579122 4.582305 4.737401 41 H 3.848324 3.800560 2.722160 3.875280 3.838660 42 H 5.322076 6.092909 5.430978 6.189671 6.111658 43 H 4.878649 5.049178 4.694441 5.099552 5.382003 44 H 2.732449 1.090612 2.193259 2.814729 4.228689 45 H 3.310802 1.091172 2.181881 2.751039 4.186153 46 H 5.980580 4.209302 2.770957 2.165992 1.092338 47 H 6.773334 4.712570 3.507752 2.172817 1.093009 48 H 5.769069 4.233953 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850559 6.217610 5.716915 10.206272 6.707145 27 C 4.869413 7.215879 6.518813 10.425986 7.312505 28 C 6.129793 8.516892 7.878092 11.758726 8.697230 29 C 6.577029 8.976722 8.525329 12.815140 9.497484 30 C 5.864281 8.200387 7.933938 12.645337 9.045849 31 C 4.513292 6.828560 6.574304 11.409051 7.713496 32 H 6.746704 7.906537 7.008231 8.765016 7.076471 33 H 5.678326 7.567065 7.153449 11.179728 8.001361 34 H 2.419864 4.139250 3.115776 7.023868 3.712009 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078314 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890205 7.112935 6.240176 9.655022 6.844928 42 H 7.644939 10.048284 9.605403 13.830655 10.570266 43 H 6.509122 8.763075 8.638183 13.544648 9.826016 44 H 3.363227 5.083695 4.955440 9.800537 6.064514 45 H 2.555792 3.869180 3.483061 8.044724 4.413090 46 H 2.756333 4.799403 4.170786 8.520727 5.052552 47 H 2.703539 4.533550 4.422006 9.434070 5.597925 48 H 3.435153 5.727324 5.397953 10.191636 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969656 9.001911 8.952582 7.852898 6.652473 27 C 8.630693 9.525126 9.274496 8.063490 6.994383 28 C 10.017003 10.909613 10.633870 9.402267 8.360059 29 C 10.782036 11.775754 11.626903 10.449277 9.323761 30 C 10.267624 11.364515 11.379550 10.294628 9.076252 31 C 8.911634 10.035012 10.112538 9.078757 7.825607 32 H 7.833519 8.262579 7.985590 7.237002 6.752371 33 H 9.006961 9.962074 10.018094 9.124995 8.078399 34 H 5.034729 5.924462 5.771276 4.663884 3.474738 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145270 1.084697 41 H 8.179283 8.957422 8.575015 7.312902 6.347452 42 H 11.860709 12.842032 12.663811 11.466454 10.364405 43 H 11.002214 12.151969 12.249968 11.210269 9.958378 44 H 7.010200 8.165109 8.485531 7.726554 6.498064 45 H 5.332114 6.430307 6.739183 6.041047 4.859669 46 H 6.416951 7.395898 7.258213 6.091600 4.864254 47 H 6.812163 7.961309 8.093347 7.110869 5.799163 48 H 7.819361 8.911872 8.890895 7.766410 6.490082 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409184 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518657 5.426515 6.208428 6.996533 7.068755 33 H 3.021507 3.488300 3.856528 3.849268 3.420097 34 H 3.192904 3.611901 4.998655 5.878636 5.632505 35 H 2.760898 4.047147 5.008249 5.060982 4.100761 36 H 7.271940 8.291479 9.588159 10.018420 9.197716 37 H 8.273044 9.075990 10.449164 11.099944 10.460607 38 H 9.977504 10.544093 11.929481 12.766797 12.311247 39 H 8.079404 8.103767 9.386936 10.526606 10.514687 40 H 5.843023 6.072476 7.416197 8.426690 8.268091 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735657 3.972488 4.902087 4.954018 4.025630 45 H 3.453069 4.465903 5.684476 6.107767 5.412158 46 H 3.330315 3.686158 4.787789 5.493324 5.259842 47 H 4.009939 4.749542 5.680965 6.004330 5.435863 48 H 2.665377 3.207374 3.967854 4.285564 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971627 4.162129 0.000000 34 H 4.428891 4.962744 4.917594 0.000000 35 H 2.820979 7.100333 4.723513 3.483236 0.000000 36 H 7.827511 8.709939 8.492824 5.178807 5.218629 37 H 9.080981 8.294943 9.184205 5.563725 6.814670 38 H 10.967083 9.010744 10.799644 6.946774 8.936832 39 H 9.377398 7.290204 9.403178 4.963131 8.061232 40 H 7.075555 6.407510 7.500456 2.706047 5.604038 41 H 3.371138 5.065896 4.067394 3.174848 4.530687 42 H 3.392058 7.756106 4.611533 6.933901 6.070353 43 H 2.137623 7.874467 3.951331 6.553311 4.571487 44 H 2.793330 5.162498 2.691728 3.639873 2.570030 45 H 4.094749 4.608418 3.796234 2.550670 3.053244 46 H 4.261330 7.302312 6.149638 2.621647 3.063677 47 H 4.435081 8.525005 6.747794 3.870365 2.518516 48 H 3.081857 7.766875 5.619695 3.722219 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188152 8.735959 9.997415 7.251271 5.383581 42 H 11.086564 12.184481 13.837509 11.501680 9.447775 43 H 9.711810 11.111844 13.067897 11.482240 9.190484 44 H 5.969991 7.012854 8.966432 8.252727 6.073686 45 H 4.768298 5.425343 7.242695 6.626220 4.572159 46 H 5.815610 6.862952 8.427189 6.311215 3.969933 47 H 5.433494 7.012974 8.901664 7.516347 5.117799 48 H 6.732502 8.112564 9.909023 8.020455 5.636360 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950436 4.504925 0.000000 45 H 4.540651 7.163328 6.065257 1.773537 0.000000 46 H 3.524336 6.457586 6.095048 4.759628 4.397999 47 H 4.917458 6.927961 6.017023 4.916233 4.842945 48 H 3.562374 5.190797 4.589621 4.422172 4.743908 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9944423751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9400481059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2209 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1102 583. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000242 -0.000003160 -0.000002034 2 9 -0.000000137 -0.000001621 -0.000000930 3 9 0.000002468 0.000002921 0.000001259 4 8 0.000000851 0.000000652 0.000000243 5 7 -0.000001998 0.000000840 0.000000573 6 7 -0.000002229 0.000001879 0.000001738 7 7 -0.000002662 0.000002223 0.000002126 8 7 0.000000197 -0.000000789 -0.000000729 9 7 -0.000000115 0.000001793 0.000000988 10 6 -0.000002638 0.000002050 0.000002226 11 6 -0.000002812 0.000001263 0.000001811 12 6 -0.000001677 -0.000000753 -0.000000188 13 6 0.000000105 0.000000272 -0.000000315 14 6 0.000000788 -0.000001363 -0.000000950 15 6 0.000002444 -0.000000837 -0.000001019 16 6 0.000000368 -0.000001899 -0.000001275 17 6 -0.000000530 -0.000002565 -0.000001863 18 6 0.000000165 -0.000001735 -0.000000969 19 6 0.000000230 0.000001029 0.000000987 20 6 0.000000040 -0.000000845 -0.000000435 21 6 -0.000000855 -0.000001274 -0.000000916 22 6 -0.000000512 -0.000000749 -0.000000315 23 6 -0.000000275 0.000000613 0.000000292 24 6 0.000000701 0.000000950 0.000000464 25 6 0.000000712 0.000000303 0.000000072 26 6 0.000000374 0.000000254 0.000000117 27 6 0.000001478 0.000001427 0.000000549 28 6 0.000001244 0.000001834 0.000001270 29 6 0.000001400 0.000001176 0.000000223 30 6 0.000000652 -0.000000038 -0.000000139 31 6 -0.000000259 -0.000000335 0.000000047 32 1 -0.000003041 0.000003165 0.000002725 33 1 -0.000002300 0.000000882 0.000001057 34 1 0.000000712 0.000000229 0.000000470 35 1 0.000000316 -0.000001883 -0.000001427 36 1 -0.000000693 -0.000003393 -0.000002017 37 1 -0.000001415 -0.000002158 -0.000001068 38 1 -0.000001367 -0.000001004 -0.000000326 39 1 0.000001343 0.000001808 0.000000907 40 1 0.000001321 0.000000634 0.000000105 41 1 0.000001509 0.000002059 0.000000939 42 1 0.000001462 0.000001481 0.000000644 43 1 0.000000203 -0.000000593 -0.000000467 44 1 -0.000001952 -0.000000904 -0.000000369 45 1 -0.000001709 -0.000000645 0.000000003 46 1 0.000002800 -0.000000381 -0.000000917 47 1 0.000002804 -0.000001964 -0.000001942 48 1 0.000002730 -0.000000849 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000106 Search for a local minimum. Step number 21 out of a maximum of 270 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 21 DE= -4.68D-11 DEPred=-1.46D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00259 0.00306 0.00344 0.00464 0.00763 Eigenvalues --- 0.00880 0.01016 0.01361 0.01521 0.01651 Eigenvalues --- 0.01804 0.01893 0.02049 0.02063 0.02125 Eigenvalues --- 0.02133 0.02152 0.02170 0.02177 0.02179 Eigenvalues --- 0.02194 0.02202 0.02206 0.02217 0.02226 Eigenvalues --- 0.02229 0.02243 0.02244 0.02282 0.02417 Eigenvalues --- 0.02475 0.02525 0.02587 0.03266 0.04538 Eigenvalues --- 0.04783 0.04879 0.05147 0.05500 0.05544 Eigenvalues --- 0.05638 0.05930 0.06384 0.06676 0.07029 Eigenvalues --- 0.07470 0.08443 0.08457 0.09454 0.12394 Eigenvalues --- 0.14717 0.15555 0.15791 0.15909 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16034 0.16060 0.16158 0.16698 0.17991 Eigenvalues --- 0.19117 0.20028 0.20568 0.22032 0.22197 Eigenvalues --- 0.22788 0.22934 0.23333 0.23577 0.23906 Eigenvalues --- 0.24212 0.24719 0.24905 0.24972 0.25030 Eigenvalues --- 0.25084 0.25402 0.25838 0.25886 0.26330 Eigenvalues --- 0.27899 0.29098 0.30048 0.30340 0.30660 Eigenvalues --- 0.31828 0.33300 0.34436 0.34478 0.34560 Eigenvalues --- 0.34639 0.34748 0.34916 0.34953 0.35296 Eigenvalues --- 0.35361 0.35390 0.35410 0.35432 0.35454 Eigenvalues --- 0.35701 0.35904 0.35924 0.36473 0.36816 Eigenvalues --- 0.40534 0.41180 0.41726 0.42193 0.42301 Eigenvalues --- 0.43143 0.43648 0.45364 0.46153 0.46251 Eigenvalues --- 0.46632 0.46917 0.47014 0.47106 0.47362 Eigenvalues --- 0.47813 0.47909 0.49072 0.50019 0.52167 Eigenvalues --- 0.52703 0.54107 0.54367 0.55981 0.59397 Eigenvalues --- 0.64045 0.67585 1.26647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.21243717D-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= 2.58640946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56272 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.635412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980898 6.702268 2 9 0 -2.021071 10.794851 2.824874 3 9 0 2.455998 9.486249 0.047732 4 8 0 1.048790 8.394536 4.499216 5 7 0 1.085113 11.153077 5.099841 6 7 0 2.101568 10.866816 5.939409 7 7 0 2.715607 12.471325 4.466383 8 7 0 -0.528667 7.361638 6.475025 9 7 0 3.815387 4.272249 11.916713 10 6 0 3.051866 11.684256 5.520919 11 6 0 1.469573 12.101884 4.227252 12 6 0 -0.145203 10.402450 5.142133 13 6 0 -0.085431 9.167043 4.200851 14 6 0 -1.387756 8.319435 4.369445 15 6 0 -1.374618 7.097055 3.444430 16 6 0 -1.518756 7.871974 5.797056 17 6 0 -2.201516 7.295681 8.059293 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017360 4.743810 11.213992 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089396 6.421217 10.051807 22 6 0 0.857897 5.858343 10.892276 23 6 0 2.035992 5.322362 10.351028 24 6 0 2.253845 5.357326 8.966504 25 6 0 1.297093 5.919461 8.134986 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028191 28 6 0 1.343971 9.807273 0.734075 29 6 0 0.385400 10.606024 0.126389 30 6 0 -0.757883 10.929728 0.851251 31 6 0 -0.900401 10.449182 2.143918 32 1 0 4.021028 11.717444 5.999912 33 1 0 0.817809 12.487739 3.456420 34 1 0 0.858017 7.949086 5.349002 35 1 0 -2.243730 8.952914 4.122443 36 1 0 -2.739551 7.102780 8.976848 37 1 0 -0.985800 6.855620 10.483150 38 1 0 0.698116 5.838335 11.965389 39 1 0 3.166905 4.942158 8.552161 40 1 0 1.457188 5.942079 7.062406 41 1 0 1.969913 8.712420 2.474863 42 1 0 0.533514 10.963863 -0.886768 43 1 0 -1.539961 11.550725 0.427235 44 1 0 -0.972770 11.058201 4.869079 45 1 0 -0.281769 10.076400 6.174459 46 1 0 -0.494572 6.482808 3.647956 47 1 0 -2.270156 6.489645 3.598489 48 1 0 -1.344990 7.410124 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411583 3.866804 5.493765 2.823405 0.000000 6 N 5.907178 5.167365 6.061637 3.048716 1.349074 7 N 7.601613 5.285947 5.338778 4.404494 2.190333 8 N 2.553900 5.228559 7.398128 2.731130 4.344010 9 N 9.345494 12.620227 13.034817 8.925614 10.063297 10 C 7.189299 5.813294 5.928075 3.984777 2.080283 11 C 6.561155 3.982410 5.028217 3.741049 1.345160 12 C 4.052711 3.007083 5.792978 2.422949 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744766 3.804661 5.649728 2.944305 5.024139 16 C 1.735872 4.198738 7.173513 2.923996 4.246396 17 C 1.715255 6.298881 9.522402 4.944302 5.868543 18 C 2.542001 6.308366 8.758313 4.030753 5.284956 19 C 8.184973 11.505572 12.144596 7.892483 9.066152 20 C 3.980358 7.582249 9.429884 4.688936 5.977460 21 C 4.701046 8.665368 10.768239 6.001727 6.949240 22 C 6.075625 9.886382 11.546418 6.880402 7.850996 23 C 6.760273 10.151399 11.120803 6.682554 7.904200 24 C 6.290454 9.249930 9.830227 5.534751 7.064541 25 C 4.973134 7.935800 8.914522 4.405278 6.053740 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082923 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923782 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980757 6.887598 6.546449 4.704042 3.122217 33 H 6.737328 3.365109 4.828226 4.230259 2.133918 34 H 4.084738 4.770613 5.746293 0.978242 3.221679 35 H 2.857637 2.264066 6.243009 3.360719 4.108189 36 H 2.451637 7.210714 10.602064 6.005776 6.787057 37 H 4.427398 8.674014 11.298855 6.505020 7.192832 38 H 6.777672 10.747560 12.586818 7.899423 8.690915 39 H 7.115920 9.693860 9.668478 5.729895 7.404585 40 H 4.910860 7.321500 7.922400 3.570893 5.580735 41 H 6.562428 4.515194 2.593464 2.246669 3.691908 42 H 8.885289 4.508963 2.598573 5.989638 6.014943 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113814 2.312372 6.121510 3.364315 2.072953 45 H 3.469332 3.842013 6.736500 2.721303 2.045093 46 H 4.222533 4.647728 5.539687 2.600252 5.139532 47 H 3.519091 4.381247 6.627522 3.931325 5.937970 48 H 4.645653 3.477942 4.927408 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414894 6.377213 0.000000 9 N 9.063866 11.132914 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222025 2.086058 12 C 2.428840 3.594595 3.342183 9.957941 3.465221 13 C 3.270287 4.339885 2.937314 9.935287 4.233388 14 C 4.596664 5.838251 2.467565 10.020662 5.688423 15 C 5.702621 6.830600 3.157554 10.329340 6.704325 16 C 4.700648 6.391756 1.303979 8.880389 5.958216 17 C 5.980255 7.992146 2.304925 7.760409 7.300751 18 C 5.189656 7.306775 1.376115 6.856585 6.492206 19 C 8.133333 10.263321 6.471872 1.163200 8.976751 20 C 5.554456 7.784804 2.454832 5.389838 6.772980 21 C 6.440147 8.698782 3.724342 4.831487 7.622077 22 C 7.152790 9.406100 4.867706 3.508834 8.222301 23 C 7.085736 9.284320 5.075384 2.592364 8.052059 24 C 6.288161 8.430497 4.238762 3.509920 7.248375 25 C 5.472116 7.641842 2.858101 4.832864 6.568518 26 C 3.967339 4.235143 4.396090 11.257935 4.550648 27 C 4.298806 4.257280 5.160078 11.410081 4.602546 28 C 5.365826 4.786302 6.515091 12.719897 5.417919 29 C 6.066667 5.267330 7.187958 13.816413 6.113393 30 C 5.836931 5.245077 6.664131 13.699682 6.073656 31 C 4.857159 4.749571 5.331942 12.486020 5.343216 32 H 2.100370 2.150389 6.316526 9.512190 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226166 4.967927 1.880403 8.087026 4.335208 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843277 8.883935 3.348751 7.721523 8.153151 37 H 6.801994 9.024303 4.065721 5.637403 8.015124 38 H 7.972938 10.212831 5.828340 3.488893 9.013664 39 H 6.562240 8.578205 4.881150 3.491349 7.393074 40 H 5.092090 7.138207 2.510733 5.649224 6.155630 41 H 4.081891 4.318747 4.905997 10.595727 4.391001 42 H 7.004634 5.974127 8.264396 14.814773 6.922392 43 H 6.641726 5.939030 7.426098 14.617253 6.859178 44 H 3.260949 3.970291 4.054734 10.892417 4.124868 45 H 2.521964 4.199697 2.742486 9.135006 3.758382 46 H 5.586612 6.843786 2.960714 9.583041 6.568126 47 H 6.614492 7.835277 3.473848 10.542463 7.681383 48 H 6.030952 6.810605 4.158690 11.273446 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321449 1.554289 0.000000 14 C 4.742517 2.545572 1.562982 0.000000 15 C 5.809521 3.913987 2.553238 1.532983 0.000000 16 C 5.411703 2.952776 2.505892 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611852 4.330138 4.227555 3.662338 4.346443 19 C 10.264084 8.881975 8.853047 8.890329 9.230023 20 C 7.309186 5.297180 5.226716 4.916641 5.465135 21 C 8.284069 6.321253 6.463224 6.130107 6.765056 22 C 9.153059 7.397247 7.524130 7.324428 7.873306 23 C 9.153326 7.595887 7.556897 7.515573 7.904612 24 C 8.280377 6.770120 6.534341 6.570258 6.832694 25 C 7.315906 5.579837 5.285412 5.210334 5.525041 26 C 3.187448 2.502641 1.520224 2.534738 3.002056 27 C 3.550042 3.557784 2.529089 3.631871 3.688789 28 C 4.181304 4.690719 3.804158 4.784549 4.699152 29 C 4.497789 5.047838 4.346676 5.135766 5.140031 30 C 4.211044 4.366356 3.844355 4.425840 4.668439 31 C 3.562089 3.092216 2.557152 3.118703 3.626702 32 H 3.130502 4.452244 5.157923 6.592407 7.549270 33 H 1.080677 2.849114 3.520943 4.803425 5.819481 34 H 4.344888 2.658617 1.921397 2.477940 3.055816 35 H 4.869868 2.746769 2.170312 1.093160 2.158535 36 H 8.078763 5.685377 5.840863 4.953359 5.698309 37 H 8.525749 6.466303 6.754304 6.299342 7.053584 38 H 9.985287 8.252222 8.484239 8.258637 8.859309 39 H 8.535071 7.239692 6.881951 7.045995 7.166445 40 H 6.780962 5.113709 4.579145 4.582310 4.737388 41 H 3.848334 3.800559 2.722160 3.875283 3.838665 42 H 5.322076 6.092904 5.430977 6.189673 6.111664 43 H 4.878647 5.049173 4.694440 5.099551 5.382005 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980590 4.209302 2.770958 2.165992 1.092338 47 H 6.773340 4.712569 3.507752 2.172817 1.093009 48 H 5.769077 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610660 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531851 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707141 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758722 8.697227 29 C 6.577029 8.976719 8.525326 12.815136 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045845 31 C 4.513290 6.828553 6.574299 11.409047 7.713491 32 H 6.746703 7.906523 7.008224 8.765018 7.076466 33 H 5.678328 7.567050 7.153444 11.179731 8.001358 34 H 2.419866 4.139246 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747125 2.727837 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409116 39 H 6.174937 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240175 9.655018 6.844926 42 H 7.644939 10.048281 9.605401 13.830651 10.570263 43 H 6.509120 8.763068 8.638178 13.544644 9.826012 44 H 3.363226 5.083684 4.955436 9.800540 6.064513 45 H 2.555790 3.869164 3.483055 8.044728 4.413088 46 H 2.756332 4.799408 4.170785 8.520721 5.052549 47 H 2.703541 4.533562 4.422011 9.434068 5.597928 48 H 3.435153 5.727329 5.397953 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952578 7.852906 6.652482 27 C 8.630679 9.525112 9.274492 8.063498 6.994393 28 C 10.016988 10.909599 10.633866 9.402275 8.360069 29 C 10.782021 11.775740 11.626899 10.449285 9.323770 30 C 10.267608 11.364500 11.379545 10.294634 9.076260 31 C 8.911619 10.034998 10.112534 9.078763 7.825614 32 H 7.833484 8.262547 7.985590 7.237037 6.752405 33 H 9.006933 9.962051 10.018095 9.125021 8.078426 34 H 5.034714 5.924448 5.771270 4.663890 3.474747 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939963 4.261351 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957409 8.575012 7.312911 6.347463 42 H 11.860694 12.842018 12.663807 11.466462 10.364414 43 H 11.002199 12.151955 12.249964 11.210275 9.958385 44 H 7.010181 8.165094 8.485533 7.726572 6.498082 45 H 5.332091 6.430290 6.739185 6.041068 4.859692 46 H 6.416952 7.395898 7.258207 6.091589 4.864243 47 H 6.812174 7.961318 8.093346 7.110859 5.799153 48 H 7.819361 8.911871 8.890890 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426507 6.208416 6.996522 7.068748 33 H 3.021521 3.488316 3.856541 3.849277 3.420103 34 H 3.192905 3.611902 4.998656 5.878638 5.632507 35 H 2.760898 4.047148 5.008250 5.060982 4.100759 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273019 9.075966 10.449141 11.099920 10.460582 38 H 9.977484 10.544073 11.929460 12.766777 12.311226 39 H 8.079420 8.103785 9.386954 10.526623 10.514703 40 H 5.843044 6.072500 7.416220 8.426711 8.268109 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684474 6.107763 5.412153 46 H 3.330318 3.686165 4.787798 5.493332 5.259847 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207378 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971637 4.162129 0.000000 34 H 4.428892 4.962746 4.917607 0.000000 35 H 2.820977 7.100332 4.723515 3.483240 0.000000 36 H 7.827504 8.709919 8.492804 5.178802 5.218629 37 H 9.080956 8.294883 9.184155 5.563704 6.814662 38 H 10.967063 9.010693 10.799605 6.946756 8.936827 39 H 9.377413 7.290267 9.403224 4.963144 8.061237 40 H 7.075573 6.407574 7.500507 2.706073 5.604044 41 H 3.371138 5.065887 4.067411 3.174849 4.530689 42 H 3.392059 7.756094 4.611540 6.933903 6.070353 43 H 2.137623 7.874460 3.951334 6.553312 4.571484 44 H 2.793322 5.162500 2.691721 3.639877 2.570027 45 H 4.094745 4.608422 3.796231 2.550677 3.053242 46 H 4.261332 7.302312 6.149653 2.621646 3.063677 47 H 4.435081 8.525005 6.747803 3.870366 2.518516 48 H 3.081858 7.766872 5.619708 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188150 8.735937 9.997396 7.251291 5.383607 42 H 11.086561 12.184457 13.837488 11.501698 9.447796 43 H 9.711803 11.111819 13.067876 11.482254 9.190501 44 H 5.969978 7.012820 8.966409 8.252756 6.073721 45 H 4.768279 5.425301 7.242668 6.626255 4.572201 46 H 5.815616 6.862956 8.427191 6.311200 3.969915 47 H 5.433509 7.012992 8.901678 7.516330 5.117777 48 H 6.732510 8.112566 9.909023 8.020445 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524344 6.457595 6.095052 4.759626 4.398000 47 H 4.917463 6.927966 6.017023 4.916230 4.842945 48 H 3.562377 5.190804 4.589624 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948221325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404278541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000021 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000236 -0.000003144 -0.000001977 2 9 -0.000000483 -0.000001504 -0.000000975 3 9 0.000002324 0.000002929 0.000001357 4 8 0.000000683 0.000000931 0.000000326 5 7 -0.000002135 0.000001048 0.000001111 6 7 -0.000002241 0.000001209 0.000001327 7 7 -0.000002841 0.000002466 0.000002238 8 7 0.000000276 -0.000000982 -0.000000827 9 7 -0.000000003 0.000001717 0.000001116 10 6 -0.000002902 0.000002372 0.000002274 11 6 -0.000002387 0.000000823 0.000001193 12 6 -0.000001485 -0.000000401 0.000000179 13 6 0.000000121 0.000000029 -0.000000169 14 6 0.000000814 -0.000001363 -0.000000977 15 6 0.000002415 -0.000001011 -0.000001240 16 6 0.000000559 -0.000001718 -0.000001114 17 6 -0.000000476 -0.000002771 -0.000001675 18 6 0.000000059 -0.000001454 -0.000001036 19 6 -0.000000113 0.000001240 0.000000645 20 6 -0.000000032 -0.000000855 -0.000000572 21 6 -0.000000784 -0.000001325 -0.000000635 22 6 -0.000000667 -0.000000728 -0.000000303 23 6 0.000000036 0.000000452 0.000000356 24 6 0.000000744 0.000000971 0.000000601 25 6 0.000000757 0.000000295 0.000000023 26 6 0.000000632 0.000000298 0.000000109 27 6 0.000001249 0.000001441 0.000000690 28 6 0.000001476 0.000001873 0.000000891 29 6 0.000001245 0.000001138 0.000000433 30 6 0.000000537 -0.000000027 -0.000000081 31 6 0.000000240 -0.000000359 -0.000000346 32 1 -0.000003083 0.000003117 0.000002758 33 1 -0.000002292 0.000000837 0.000001069 34 1 0.000000490 0.000000470 0.000000187 35 1 0.000000400 -0.000001999 -0.000001378 36 1 -0.000000809 -0.000003414 -0.000002024 37 1 -0.000001446 -0.000002199 -0.000001084 38 1 -0.000001407 -0.000001021 -0.000000367 39 1 0.000001330 0.000001871 0.000000878 40 1 0.000001341 0.000000671 0.000000105 41 1 0.000001546 0.000002027 0.000000970 42 1 0.000001495 0.000001468 0.000000617 43 1 0.000000249 -0.000000608 -0.000000461 44 1 -0.000001836 -0.000001029 -0.000000175 45 1 -0.000001714 -0.000000680 -0.000000037 46 1 0.000002800 -0.000000349 -0.000000894 47 1 0.000002830 -0.000001901 -0.000001909 48 1 0.000002721 -0.000000854 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000057 Search for a local minimum. Step number 22 out of a maximum of 270 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 22 DE= 2.41D-11 DEPred=-1.64D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00231 0.00302 0.00333 0.00435 0.00804 Eigenvalues --- 0.00861 0.01009 0.01333 0.01555 0.01648 Eigenvalues --- 0.01804 0.01892 0.02047 0.02064 0.02125 Eigenvalues --- 0.02133 0.02153 0.02170 0.02175 0.02179 Eigenvalues --- 0.02195 0.02202 0.02206 0.02217 0.02225 Eigenvalues --- 0.02230 0.02242 0.02243 0.02282 0.02413 Eigenvalues --- 0.02478 0.02520 0.02660 0.03283 0.04558 Eigenvalues --- 0.04769 0.04888 0.05138 0.05517 0.05548 Eigenvalues --- 0.05637 0.05949 0.06513 0.06688 0.07186 Eigenvalues --- 0.07594 0.08447 0.08483 0.09454 0.12457 Eigenvalues --- 0.15013 0.15555 0.15753 0.15901 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16025 0.16053 0.16173 0.16680 0.18037 Eigenvalues --- 0.19180 0.19832 0.20541 0.22022 0.22078 Eigenvalues --- 0.22610 0.22940 0.23370 0.23591 0.23910 Eigenvalues --- 0.24183 0.24674 0.24913 0.24974 0.25025 Eigenvalues --- 0.25084 0.25523 0.25840 0.25854 0.26373 Eigenvalues --- 0.28234 0.29079 0.30030 0.30324 0.30709 Eigenvalues --- 0.31841 0.33299 0.34441 0.34481 0.34537 Eigenvalues --- 0.34647 0.34757 0.34945 0.34978 0.35300 Eigenvalues --- 0.35360 0.35389 0.35417 0.35432 0.35457 Eigenvalues --- 0.35721 0.35907 0.35929 0.36505 0.36856 Eigenvalues --- 0.40070 0.41057 0.41745 0.42252 0.42294 Eigenvalues --- 0.43077 0.43828 0.45363 0.46053 0.46425 Eigenvalues --- 0.46590 0.46934 0.47098 0.47157 0.47400 Eigenvalues --- 0.47786 0.47925 0.49126 0.49985 0.52104 Eigenvalues --- 0.52654 0.54013 0.54129 0.55860 0.59410 Eigenvalues --- 0.64216 0.67550 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.84205633D-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= 2.30880281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002983 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13527 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00001 -0.00001 3.14101 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27211 D6 -0.83928 -0.00000 0.00000 0.00000 0.00000 -0.83928 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01065 -0.00000 0.00000 -0.00001 -0.00001 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 -0.00002 -0.00002 -1.56142 D15 2.58211 0.00000 0.00000 -0.00002 -0.00002 2.58209 D16 0.53274 -0.00000 0.00000 -0.00002 -0.00002 0.53272 D17 1.47102 -0.00000 0.00000 -0.00002 -0.00002 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00002 -0.00002 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00002 -0.00002 -2.71805 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D26 -0.00862 0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00001 0.00001 3.13409 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 0.00000 -3.13822 D30 0.93567 -0.00000 0.00000 -0.00001 -0.00001 0.93566 D31 3.05859 -0.00000 0.00000 -0.00001 -0.00001 3.05858 D32 -1.11152 0.00000 0.00000 -0.00001 -0.00001 -1.11153 D33 3.05788 -0.00000 0.00000 -0.00000 -0.00000 3.05788 D34 -1.10238 -0.00000 0.00000 -0.00000 -0.00000 -1.10239 D35 1.01069 0.00000 0.00000 -0.00000 -0.00000 1.01069 D36 -1.12690 0.00000 0.00000 -0.00000 -0.00000 -1.12690 D37 0.99602 0.00000 0.00000 -0.00000 -0.00000 0.99602 D38 3.10910 0.00000 0.00000 -0.00000 -0.00000 3.10909 D39 -1.03738 0.00000 0.00000 -0.00000 -0.00000 -1.03738 D40 1.08202 -0.00000 0.00000 -0.00000 -0.00000 1.08202 D41 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D42 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D43 -1.03311 -0.00000 0.00000 -0.00000 -0.00000 -1.03311 D44 1.03288 0.00000 0.00000 0.00000 0.00000 1.03288 D45 1.03475 -0.00000 0.00000 -0.00000 -0.00000 1.03474 D46 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D47 -1.06305 -0.00000 0.00000 -0.00000 -0.00000 -1.06305 D48 -0.03596 0.00000 0.00000 0.00001 0.00001 -0.03595 D49 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00001 0.00001 2.03923 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00001 0.00001 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33854 0.00000 0.00000 0.00002 0.00002 2.33855 D64 -0.80427 0.00000 0.00000 0.00001 0.00001 -0.80427 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-0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.695568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995914 7.980887 6.702266 2 9 0 -2.021068 10.794867 2.824880 3 9 0 2.455975 9.486224 0.047714 4 8 0 1.048788 8.394541 4.499213 5 7 0 1.085127 11.153071 5.099842 6 7 0 2.101569 10.866814 5.939425 7 7 0 2.715640 12.471297 4.466384 8 7 0 -0.528666 7.361649 6.475029 9 7 0 3.815392 4.272268 11.916719 10 6 0 3.051879 11.684241 5.520936 11 6 0 1.469606 12.101860 4.227241 12 6 0 -0.145196 10.402457 5.142132 13 6 0 -0.085433 9.167050 4.200850 14 6 0 -1.387758 8.319445 4.369448 15 6 0 -1.374627 7.097065 3.444432 16 6 0 -1.518757 7.871982 5.797059 17 6 0 -2.201522 7.295666 8.059289 18 6 0 -0.887688 7.036530 7.763087 19 6 0 3.017364 4.743826 11.213996 20 6 0 0.112753 6.453842 8.663788 21 6 0 -0.089419 6.421175 10.051804 22 6 0 0.857875 5.858305 10.892273 23 6 0 2.035996 5.322373 10.351031 24 6 0 2.253871 5.357382 8.966512 25 6 0 1.297116 5.919511 8.134992 26 6 0 0.058478 9.646035 2.765251 27 6 0 1.199039 9.328116 2.028183 28 6 0 1.343954 9.807259 0.734063 29 6 0 0.385385 10.606015 0.126381 30 6 0 -0.757891 10.929730 0.851249 31 6 0 -0.900404 10.449189 2.143918 32 1 0 4.021035 11.717427 5.999941 33 1 0 0.817856 12.487709 3.456395 34 1 0 0.858015 7.949093 5.349001 35 1 0 -2.243732 8.952927 4.122449 36 1 0 -2.739560 7.102757 8.976840 37 1 0 -0.985844 6.855538 10.483144 38 1 0 0.698076 5.838261 11.965383 39 1 0 3.166950 4.942252 8.552173 40 1 0 1.457230 5.942163 7.062417 41 1 0 1.969900 8.712408 2.474852 42 1 0 0.533495 10.963848 -0.886778 43 1 0 -1.539968 11.550731 0.427236 44 1 0 -0.972759 11.058215 4.869081 45 1 0 -0.281763 10.076405 6.174458 46 1 0 -0.494582 6.482816 3.647954 47 1 0 -2.270166 6.489657 3.598494 48 1 0 -1.345003 7.410135 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889062 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624301 4.241341 4.794559 0.000000 5 N 5.411599 3.866808 5.493778 2.823396 0.000000 6 N 5.907185 5.167370 6.061674 3.048720 1.349074 7 N 7.601630 5.285958 5.338795 4.404476 2.190333 8 N 2.553900 5.228560 7.398126 2.731130 4.344002 9 N 9.345495 12.620226 13.034823 8.925616 10.063281 10 C 7.189309 5.813303 5.928114 3.984773 2.080282 11 C 6.561176 3.982418 5.028213 3.741026 1.345160 12 C 4.052728 3.007082 5.792984 2.422947 1.441841 13 C 4.016835 2.879196 4.879463 1.404367 2.474404 14 C 2.853563 2.985714 5.900257 2.441154 3.831198 15 C 3.744756 3.804664 5.649715 2.944307 5.024137 16 C 1.735872 4.198741 7.173509 2.923997 4.246395 17 C 1.715255 6.298890 9.522402 4.944307 5.868557 18 C 2.542001 6.308370 8.758313 4.030756 5.284958 19 C 8.184973 11.505571 12.144601 7.892485 9.066138 20 C 3.980358 7.582252 9.429886 4.688940 5.977456 21 C 4.701045 8.665384 10.768257 6.001746 6.949269 22 C 6.075624 9.886395 11.546436 6.880418 7.851017 23 C 6.760274 10.151399 11.120808 6.682557 7.904188 24 C 6.290456 9.249919 9.830215 5.534737 7.064497 25 C 4.973136 7.935788 8.914508 4.405261 6.053696 26 C 5.253771 2.376527 3.627470 2.356603 2.962344 27 C 6.423372 3.627006 2.350987 2.645776 3.574706 28 C 7.601942 4.082923 1.345633 4.032276 4.575830 29 C 7.846447 3.620577 2.355306 4.944936 5.052150 30 C 6.923786 2.347130 3.613629 4.795719 4.636500 31 C 5.591262 1.356130 4.072671 3.683523 3.629775 32 H 7.980762 6.887608 6.546502 4.704042 3.122216 33 H 6.737355 3.365117 4.828193 4.230228 2.133918 34 H 4.084740 4.770612 5.746294 0.978242 3.221667 35 H 2.857638 2.264069 6.243005 3.360719 4.108191 36 H 2.451636 7.210723 10.602065 6.005783 6.787076 37 H 4.427395 8.674042 11.298885 6.505050 7.192889 38 H 6.777670 10.747580 12.586845 7.899446 8.690954 39 H 7.115923 9.693839 9.668453 5.729868 7.404516 40 H 4.910865 7.321476 7.922368 3.570854 5.580657 41 H 6.562428 4.515194 2.593464 2.246670 3.691915 42 H 8.885289 4.508963 2.598573 5.989639 6.014958 43 H 7.364751 2.559587 4.513732 5.765778 5.374244 44 H 4.113838 2.312372 6.121515 3.364314 2.072954 45 H 3.469350 3.842011 6.736506 2.721301 2.045091 46 H 4.222523 4.647730 5.539672 2.600255 5.139528 47 H 3.519073 4.381251 6.627507 3.931326 5.937968 48 H 4.645643 3.477945 4.927394 3.334119 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414883 6.377199 0.000000 9 N 9.063844 11.132880 7.617553 0.000000 10 C 1.321517 1.358158 5.693452 9.819691 0.000000 11 C 2.203699 1.321466 5.613844 11.222000 2.086058 12 C 2.428839 3.594595 3.342181 9.957936 3.465220 13 C 3.270293 4.339880 2.937314 9.935288 4.233391 14 C 4.596664 5.838248 2.467566 10.020664 5.688423 15 C 5.702625 6.830595 3.157558 10.329348 6.704327 16 C 4.700643 6.391753 1.303979 8.880389 5.958210 17 C 5.980260 7.992158 2.304926 7.760409 7.300756 18 C 5.189650 7.306771 1.376115 6.856586 6.492198 19 C 8.133311 10.263289 6.471873 1.163200 8.976719 20 C 5.554445 7.784791 2.454832 5.389838 6.772965 21 C 6.440171 8.698807 3.724346 4.831486 7.622098 22 C 7.152806 9.406115 4.867709 3.508833 8.222314 23 C 7.085717 9.284293 5.075385 2.592364 8.052031 24 C 6.288107 8.430431 4.238760 3.509921 7.248307 25 C 5.472062 7.641779 2.858098 4.832864 6.568454 26 C 3.967355 4.235147 4.396090 11.257937 4.550663 27 C 4.298834 4.257287 5.160077 11.410086 4.602572 28 C 5.365858 4.786318 6.515090 12.719902 5.417953 29 C 6.066695 5.267352 7.187957 13.816417 6.113427 30 C 5.836952 5.245097 6.664131 13.699684 6.073682 31 C 4.857173 4.749583 5.331942 12.486021 5.343233 32 H 2.100370 2.150389 6.316509 9.512147 1.081578 33 H 3.231201 2.149868 6.099324 12.167817 3.146228 34 H 3.226162 4.967908 1.880402 8.087029 4.335197 35 H 5.083897 6.090368 3.317868 10.925758 6.120403 36 H 6.843285 8.883954 3.348752 7.721526 8.153161 37 H 6.802046 9.024362 4.065728 5.637401 8.015178 38 H 7.972973 10.212869 5.828344 3.488892 9.013699 39 H 6.562158 8.578103 4.881146 3.491350 7.392973 40 H 5.092001 7.138107 2.510726 5.649224 6.155529 41 H 4.081920 4.318747 4.905996 10.595732 4.391025 42 H 7.004665 5.974153 8.264395 14.814778 6.922429 43 H 6.641744 5.939054 7.426098 14.617254 6.859203 44 H 3.260945 3.970296 4.054736 10.892413 4.124867 45 H 2.521956 4.199696 2.742482 9.135001 3.758377 46 H 5.586616 6.843775 2.960720 9.583052 6.568125 47 H 6.614493 7.835273 3.473851 10.542471 7.681383 48 H 6.030961 6.810603 4.158694 11.273456 6.881584 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321439 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809512 3.913988 2.553239 1.532984 0.000000 16 C 5.411701 2.952779 2.505894 1.501818 2.481154 17 C 7.159698 4.731853 4.781994 3.914749 4.692559 18 C 6.611853 4.330145 4.227559 3.662338 4.346442 19 C 10.264062 8.881972 8.853049 8.890331 9.230030 20 C 7.309180 5.297184 5.226719 4.916642 5.465137 21 C 8.284098 6.321281 6.463243 6.130113 6.765054 22 C 9.153079 7.397269 7.524145 7.324433 7.873305 23 C 9.153308 7.595885 7.556899 7.515575 7.904618 24 C 8.280323 6.770095 6.534328 6.570257 6.832706 25 C 7.315853 5.579810 5.285397 5.210332 5.525053 26 C 3.187441 2.502643 1.520225 2.534737 3.002053 27 C 3.550031 3.557788 2.529089 3.631867 3.688781 28 C 4.181301 4.690725 3.804159 4.784545 4.699142 29 C 4.497794 5.047843 4.346676 5.135763 5.140023 30 C 4.211052 4.366359 3.844356 4.425838 4.668434 31 C 3.562093 3.092218 2.557152 3.118703 3.626701 32 H 3.130502 4.452243 5.157929 6.592408 7.549274 33 H 1.080677 2.849115 3.520926 4.803418 5.819464 34 H 4.344867 2.658613 1.921396 2.477939 3.055818 35 H 4.869871 2.746770 2.170311 1.093160 2.158535 36 H 8.078787 5.685396 5.840871 4.953358 5.698299 37 H 8.525810 6.466353 6.754335 6.299351 7.053577 38 H 9.985328 8.252257 8.484261 8.258644 8.859306 39 H 8.534987 7.239649 6.881927 7.045991 7.166461 40 H 6.780874 5.113657 4.579112 4.582304 4.737407 41 H 3.848318 3.800563 2.722161 3.875278 3.838656 42 H 5.322083 6.092909 5.430978 6.189669 6.111654 43 H 4.878660 5.049175 4.694441 5.099550 5.382002 44 H 2.732453 1.090612 2.193259 2.814733 4.228691 45 H 3.310803 1.091172 2.181881 2.751036 4.186151 46 H 5.980574 4.209302 2.770958 2.165992 1.092338 47 H 6.773333 4.712570 3.507752 2.172817 1.093009 48 H 5.769068 4.233953 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717065 3.032462 2.500824 3.717028 1.403043 22 C 5.971974 4.410410 3.771871 2.451318 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481817 3.717761 1.402801 26 C 3.850558 6.217610 5.716914 10.206271 6.707145 27 C 4.869412 7.215879 6.518812 10.425986 7.312505 28 C 6.129791 8.516891 7.878092 11.758726 8.697230 29 C 6.577027 8.976722 8.525328 12.815139 9.497484 30 C 5.864280 8.200386 7.933937 12.645334 9.045848 31 C 4.513291 6.828560 6.574303 11.409048 7.713494 32 H 6.746696 7.906523 7.008212 8.764978 7.076445 33 H 5.678328 7.567072 7.153448 11.179711 8.001354 34 H 2.419864 4.139250 3.115775 7.023866 3.712008 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941902 37 H 4.824577 2.747118 2.727838 4.584665 2.162944 38 H 6.862841 5.078313 4.648633 2.672353 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026436 2.680898 4.594087 2.152632 41 H 4.890205 7.112936 6.240176 9.655023 6.844929 42 H 7.644937 10.048283 9.605402 13.830655 10.570265 43 H 6.509120 8.763074 8.638182 13.544645 9.826014 44 H 3.363233 5.083705 4.955446 9.800537 6.064519 45 H 2.555791 3.869182 3.483063 8.044724 4.413091 46 H 2.756332 4.799401 4.170785 8.520730 5.052553 47 H 2.703539 4.533547 4.422007 9.434075 5.597927 48 H 3.435153 5.727322 5.397953 10.191638 6.504269 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401994 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969659 9.001913 8.952580 7.852894 6.652468 27 C 8.630697 9.525129 9.274496 8.063486 6.994379 28 C 10.017006 10.909617 10.633870 9.402264 8.360056 29 C 10.782038 11.775756 11.626902 10.449273 9.323756 30 C 10.267626 11.364516 11.379548 10.294623 9.076247 31 C 8.911636 10.035013 10.112536 9.078752 7.825602 32 H 7.833500 8.262555 7.985555 7.236960 6.752333 33 H 9.006964 9.962072 10.018079 9.124971 8.078378 34 H 5.034731 5.924463 5.771274 4.663879 3.474732 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939957 4.261348 5.278646 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145270 1.084697 41 H 8.179288 8.957426 8.575016 7.312899 6.347449 42 H 11.860712 12.842034 12.663811 11.466450 10.364401 43 H 11.002216 12.151970 12.249966 11.210264 9.958373 44 H 7.010210 8.165116 8.485532 7.726550 6.498060 45 H 5.332121 6.430313 6.739183 6.041042 4.859663 46 H 6.416950 7.395899 7.258216 6.091605 4.864258 47 H 6.812162 7.961310 8.093351 7.110877 5.799171 48 H 7.819361 8.911873 8.890897 7.766414 6.490085 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409184 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518673 5.426540 6.208460 6.996564 7.068779 33 H 3.021497 3.488283 3.856512 3.849259 3.420097 34 H 3.192904 3.611902 4.998657 5.878637 5.632506 35 H 2.760897 4.047145 5.008246 5.060980 4.100759 36 H 7.271941 8.291479 9.588159 10.018419 9.197715 37 H 8.273050 9.075997 10.449171 11.099950 10.460611 38 H 9.977508 10.544098 11.929487 12.766802 12.311250 39 H 8.079396 8.103760 9.386929 10.526599 10.514680 40 H 5.843014 6.072467 7.416189 8.426682 8.268083 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972487 4.902084 4.954013 4.025624 45 H 3.453068 4.465906 5.684478 6.107767 5.412155 46 H 3.330315 3.686156 4.787786 5.493322 5.259842 47 H 4.009937 4.749537 5.680960 6.004325 5.435860 48 H 2.665374 3.207369 3.967848 4.285559 3.888861 31 32 33 34 35 31 C 0.000000 32 H 6.379491 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962738 4.917581 0.000000 35 H 2.820978 7.100334 4.723519 3.483237 0.000000 36 H 7.827511 8.709923 8.492834 5.178807 5.218629 37 H 9.080986 8.294933 9.184219 5.563730 6.814672 38 H 10.967086 9.010724 10.799647 6.946776 8.936833 39 H 9.377390 7.290154 9.403144 4.963122 8.061231 40 H 7.075546 6.407467 7.500425 2.706034 5.604037 41 H 3.371138 5.065921 4.067374 3.174850 4.530686 42 H 3.392058 7.756141 4.611525 6.933903 6.070350 43 H 2.137623 7.874490 3.951337 6.553311 4.571484 44 H 2.793324 5.162498 2.691735 3.639875 2.570033 45 H 4.094745 4.608414 3.796237 2.550673 3.053239 46 H 4.261330 7.302315 6.149628 2.621650 3.063677 47 H 4.435080 8.525006 6.747792 3.870367 2.518516 48 H 3.081856 7.766883 5.619688 3.722221 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324992 0.000000 38 H 4.727333 2.463224 0.000000 39 H 6.303570 4.963367 4.306760 0.000000 40 H 4.756578 4.301655 4.962478 2.478374 0.000000 41 H 8.188152 8.735967 9.997422 7.251265 5.383572 42 H 11.086563 12.184487 13.837514 11.501674 9.447768 43 H 9.711809 11.111848 13.067899 11.482233 9.190476 44 H 5.970001 7.012871 8.966443 8.252718 6.073677 45 H 4.768301 5.425355 7.242704 6.626211 4.572147 46 H 5.815606 6.862950 8.427189 6.311222 3.969941 47 H 5.433491 7.012970 8.901663 7.516357 5.117811 48 H 6.732500 8.112563 9.909023 8.020459 5.636364 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950430 4.504919 0.000000 45 H 4.540657 7.163328 6.065252 1.773537 0.000000 46 H 3.524333 6.457584 6.095048 4.759630 4.398000 47 H 4.917453 6.927955 6.017020 4.916236 4.842943 48 H 3.562368 5.190792 4.589620 4.422172 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945840779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401898204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000027 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000194 -0.000003177 -0.000001937 2 9 -0.000000294 -0.000001545 -0.000001026 3 9 0.000002458 0.000002925 0.000001272 4 8 0.000000753 0.000000765 0.000000056 5 7 -0.000002168 0.000001090 0.000000574 6 7 -0.000001987 0.000001558 0.000001763 7 7 -0.000002853 0.000002192 0.000002037 8 7 0.000000267 -0.000000815 -0.000000733 9 7 -0.000000115 0.000001789 0.000000996 10 6 -0.000002748 0.000002162 0.000002297 11 6 -0.000002658 0.000001242 0.000001701 12 6 -0.000001609 -0.000000783 -0.000000104 13 6 0.000000193 0.000000162 -0.000000152 14 6 0.000000825 -0.000001386 -0.000000929 15 6 0.000002388 -0.000000856 -0.000001029 16 6 0.000000335 -0.000001875 -0.000001361 17 6 -0.000000558 -0.000002571 -0.000001912 18 6 0.000000044 -0.000001734 -0.000000796 19 6 0.000000343 0.000000965 0.000001050 20 6 0.000000005 -0.000000823 -0.000000429 21 6 -0.000000881 -0.000001257 -0.000000932 22 6 -0.000000599 -0.000000700 -0.000000298 23 6 -0.000000297 0.000000613 0.000000357 24 6 0.000000688 0.000000965 0.000000318 25 6 0.000000742 0.000000293 0.000000038 26 6 0.000000557 0.000000215 0.000000154 27 6 0.000001504 0.000001406 0.000000523 28 6 0.000001147 0.000001893 0.000001255 29 6 0.000001429 0.000001140 0.000000269 30 6 0.000000699 -0.000000046 -0.000000183 31 6 -0.000000217 -0.000000284 -0.000000085 32 1 -0.000003051 0.000003152 0.000002729 33 1 -0.000002275 0.000000878 0.000001116 34 1 0.000000611 0.000000338 0.000000391 35 1 0.000000344 -0.000001919 -0.000001395 36 1 -0.000000656 -0.000003399 -0.000002038 37 1 -0.000001397 -0.000002153 -0.000001073 38 1 -0.000001367 -0.000000996 -0.000000309 39 1 0.000001367 0.000001787 0.000000901 40 1 0.000001318 0.000000623 0.000000101 41 1 0.000001516 0.000002046 0.000000980 42 1 0.000001458 0.000001474 0.000000675 43 1 0.000000192 -0.000000596 -0.000000454 44 1 -0.000001906 -0.000000941 -0.000000334 45 1 -0.000001734 -0.000000610 0.000000055 46 1 0.000002829 -0.000000380 -0.000000913 47 1 0.000002819 -0.000001966 -0.000001948 48 1 0.000002731 -0.000000861 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000091 Search for a local minimum. Step number 23 out of a maximum of 270 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 23 DE= 2.14D-11 DEPred=-1.70D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00261 0.00301 0.00349 0.00456 0.00736 Eigenvalues --- 0.00869 0.00996 0.01376 0.01535 0.01647 Eigenvalues --- 0.01804 0.01894 0.02045 0.02063 0.02125 Eigenvalues --- 0.02133 0.02153 0.02170 0.02176 0.02181 Eigenvalues --- 0.02195 0.02202 0.02207 0.02217 0.02228 Eigenvalues --- 0.02229 0.02242 0.02243 0.02284 0.02426 Eigenvalues --- 0.02478 0.02534 0.02669 0.03285 0.04557 Eigenvalues --- 0.04778 0.04882 0.05135 0.05471 0.05546 Eigenvalues --- 0.05638 0.05957 0.06484 0.06672 0.07120 Eigenvalues --- 0.07510 0.08443 0.08463 0.09428 0.12385 Eigenvalues --- 0.14663 0.15601 0.15770 0.15910 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16014 0.16062 0.16171 0.16700 0.18040 Eigenvalues --- 0.19148 0.20056 0.20568 0.22028 0.22189 Eigenvalues --- 0.22725 0.22943 0.23352 0.23581 0.23920 Eigenvalues --- 0.24238 0.24700 0.24911 0.24982 0.25029 Eigenvalues --- 0.25089 0.25519 0.25842 0.25864 0.26416 Eigenvalues --- 0.27963 0.29081 0.30037 0.30349 0.30623 Eigenvalues --- 0.31885 0.33318 0.34422 0.34488 0.34539 Eigenvalues --- 0.34650 0.34725 0.34942 0.34967 0.35294 Eigenvalues --- 0.35359 0.35390 0.35409 0.35434 0.35461 Eigenvalues --- 0.35722 0.35908 0.35930 0.36492 0.36899 Eigenvalues --- 0.40256 0.41077 0.41751 0.42214 0.42310 Eigenvalues --- 0.43145 0.43691 0.45363 0.45941 0.46266 Eigenvalues --- 0.46504 0.46879 0.46938 0.47126 0.47410 Eigenvalues --- 0.47772 0.47925 0.48940 0.49994 0.52286 Eigenvalues --- 0.52519 0.53939 0.54136 0.55800 0.59399 Eigenvalues --- 0.63983 0.67511 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.10237682D-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= 2.60889146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003435 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 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0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.723289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980902 6.702270 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456003 9.486252 0.047736 4 8 0 1.048789 8.394536 4.499216 5 7 0 1.085111 11.153078 5.099840 6 7 0 2.101569 10.866818 5.939405 7 7 0 2.715600 12.471331 4.466381 8 7 0 -0.528667 7.361636 6.475025 9 7 0 3.815386 4.272244 11.916712 10 6 0 3.051863 11.684261 5.520914 11 6 0 1.469566 12.101887 4.227251 12 6 0 -0.145203 10.402449 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374616 7.097053 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201515 7.295684 8.059295 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017359 4.743806 11.213991 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421222 10.051808 22 6 0 0.857900 5.858347 10.892276 23 6 0 2.035992 5.322359 10.351027 24 6 0 2.253841 5.357318 8.966503 25 6 0 1.297089 5.919454 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807275 0.734077 29 6 0 0.385403 10.606026 0.126390 30 6 0 -0.757881 10.929728 0.851251 31 6 0 -0.900400 10.449181 2.143917 32 1 0 4.021027 11.717451 5.999905 33 1 0 0.817801 12.487742 3.456421 34 1 0 0.858016 7.949085 5.349002 35 1 0 -2.243731 8.952912 4.122442 36 1 0 -2.739549 7.102785 8.976851 37 1 0 -0.985794 6.855630 10.483151 38 1 0 0.698121 5.838343 11.965390 39 1 0 3.166898 4.942144 8.552159 40 1 0 1.457181 5.942068 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533518 10.963865 -0.886766 43 1 0 -1.539959 11.550724 0.427234 44 1 0 -0.972772 11.058199 4.869082 45 1 0 -0.281767 10.076398 6.174460 46 1 0 -0.494571 6.482806 3.647958 47 1 0 -2.270154 6.489643 3.598488 48 1 0 -1.344987 7.410122 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866804 5.493761 2.823406 0.000000 6 N 5.907176 5.167365 6.061629 3.048715 1.349074 7 N 7.601610 5.285944 5.338774 4.404497 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344012 9 N 9.345494 12.620229 13.034815 8.925614 10.063301 10 C 7.189298 5.813292 5.928067 3.984779 2.080283 11 C 6.561150 3.982407 5.028216 3.741052 1.345160 12 C 4.052706 3.007086 5.792977 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649730 2.944304 5.024139 16 C 1.735872 4.198739 7.173514 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944301 5.868541 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505574 12.144594 7.892483 9.066156 20 C 3.980358 7.582251 9.429883 4.688937 5.977462 21 C 4.701046 8.665369 10.768236 6.001725 6.949238 22 C 6.075625 9.886383 11.546415 6.880401 7.850995 23 C 6.760273 10.151401 11.120802 6.682555 7.904203 24 C 6.290453 9.249933 9.830227 5.534753 7.064549 25 C 4.973134 7.935804 8.914524 4.405281 6.053748 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645774 3.574695 28 C 7.601943 4.082923 1.345633 4.032274 4.575814 29 C 7.846447 3.620577 2.355305 4.944934 5.052134 30 C 6.923782 2.347130 3.613629 4.795718 4.636487 31 C 5.591255 1.356130 4.072672 3.683523 3.629766 32 H 7.980756 6.887596 6.546439 4.704044 3.122217 33 H 6.737322 3.365105 4.828227 4.230261 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857636 2.264067 6.243011 3.360719 4.108189 36 H 2.451637 7.210714 10.602064 6.005775 6.787054 37 H 4.427398 8.674013 11.298851 6.505017 7.192826 38 H 6.777672 10.747560 12.586814 7.899421 8.690912 39 H 7.115920 9.693865 9.668480 5.729899 7.404596 40 H 4.910859 7.321504 7.922403 3.570899 5.580746 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014940 43 H 7.364747 2.559586 4.513732 5.765777 5.374231 44 H 4.113807 2.312375 6.121511 3.364315 2.072953 45 H 3.469329 3.842018 6.736498 2.721302 2.045093 46 H 4.222535 4.647730 5.539691 2.600252 5.139532 47 H 3.519096 4.381248 6.627524 3.931325 5.937970 48 H 4.645655 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377217 0.000000 9 N 9.063872 11.132924 7.617552 0.000000 10 C 1.321517 1.358158 5.693471 9.819735 0.000000 11 C 2.203700 1.321466 5.613858 11.222031 2.086058 12 C 2.428840 3.594595 3.342183 9.957941 3.465221 13 C 3.270286 4.339885 2.937315 9.935287 4.233388 14 C 4.596665 5.838252 2.467565 10.020661 5.688424 15 C 5.702621 6.830601 3.157553 10.329338 6.704326 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980256 7.992145 2.304926 7.760409 7.300751 18 C 5.189658 7.306777 1.376115 6.856585 6.492209 19 C 8.133339 10.263330 6.471872 1.163200 8.976760 20 C 5.554460 7.784809 2.454832 5.389838 6.772986 21 C 6.440147 8.698782 3.724341 4.831487 7.622078 22 C 7.152792 9.406101 4.867705 3.508833 8.222304 23 C 7.085742 9.284327 5.075384 2.592364 8.052067 24 C 6.288172 8.430511 4.238762 3.509920 7.248388 25 C 5.472127 7.641854 2.858101 4.832864 6.568531 26 C 3.967336 4.235142 4.396091 11.257935 4.550646 27 C 4.298801 4.257278 5.160078 11.410080 4.602541 28 C 5.365819 4.786298 6.515091 12.719896 5.417912 29 C 6.066661 5.267324 7.187959 13.816413 6.113386 30 C 5.836927 5.245072 6.664132 13.699682 6.073651 31 C 4.857156 4.749567 5.331943 12.486021 5.343213 32 H 2.100370 2.150389 6.316531 9.512202 1.081578 33 H 3.231201 2.149868 6.099336 12.167844 3.146228 34 H 3.226169 4.967932 1.880402 8.087027 4.335212 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843277 8.883933 3.348751 7.721523 8.153151 37 H 6.801990 9.024297 4.065720 5.637403 8.015120 38 H 7.972937 10.212830 5.828340 3.488893 9.013664 39 H 6.562253 8.578223 4.881150 3.491349 7.393093 40 H 5.092104 7.138224 2.510734 5.649224 6.155647 41 H 4.081885 4.318747 4.905997 10.595725 4.390997 42 H 7.004627 5.974121 8.264397 14.814772 6.922384 43 H 6.641723 5.939024 7.426099 14.617253 6.859173 44 H 3.260949 3.970290 4.054733 10.892416 4.124868 45 H 2.521964 4.199696 2.742486 9.135005 3.758382 46 H 5.586612 6.843789 2.960712 9.583037 6.568127 47 H 6.614493 7.835278 3.473847 10.542462 7.681384 48 H 6.030950 6.810605 4.158688 11.273444 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321449 1.554289 0.000000 14 C 4.742517 2.545572 1.562982 0.000000 15 C 5.809522 3.913987 2.553238 1.532983 0.000000 16 C 5.411703 2.952775 2.505892 1.501818 2.481155 17 C 7.159678 4.731832 4.781985 3.914749 4.692567 18 C 6.611853 4.330136 4.227555 3.662337 4.346442 19 C 10.264090 8.881976 8.853048 8.890329 9.230021 20 C 7.309189 5.297180 5.226716 4.916640 5.465134 21 C 8.284067 6.321249 6.463223 6.130106 6.765056 22 C 9.153059 7.397244 7.524129 7.324428 7.873305 23 C 9.153331 7.595887 7.556897 7.515572 7.904610 24 C 8.280387 6.770123 6.534343 6.570258 6.832691 25 C 7.315915 5.579840 5.285415 5.210334 5.525038 26 C 3.187447 2.502641 1.520224 2.534739 3.002057 27 C 3.550040 3.557783 2.529088 3.631872 3.688791 28 C 4.181301 4.690719 3.804158 4.784550 4.699154 29 C 4.497785 5.047838 4.346676 5.135768 5.140034 30 C 4.211040 4.366357 3.844356 4.425842 4.668441 31 C 3.562086 3.092217 2.557153 3.118704 3.626704 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520944 4.803424 5.819481 34 H 4.344892 2.658616 1.921397 2.477939 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525743 6.466296 6.754300 6.299341 7.053584 38 H 9.985284 8.252218 8.484236 8.258636 8.859309 39 H 8.535085 7.239698 6.881955 7.045995 7.166441 40 H 6.780975 5.113715 4.579150 4.582310 4.737384 41 H 3.848334 3.800557 2.722160 3.875284 3.838666 42 H 5.322072 6.092904 5.430977 6.189674 6.111667 43 H 4.878643 5.049174 4.694441 5.099553 5.382007 44 H 2.732444 1.090612 2.193257 2.814727 4.228686 45 H 3.310800 1.091173 2.181882 2.751039 4.186153 46 H 5.980592 4.209302 2.770959 2.165992 1.092338 47 H 6.773340 4.712570 3.507752 2.172817 1.093009 48 H 5.769076 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531851 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497482 30 C 5.864281 8.200382 7.933934 12.645333 9.045846 31 C 4.513291 6.828553 6.574300 11.409048 7.713492 32 H 6.746705 7.906525 7.008229 8.765030 7.076473 33 H 5.678326 7.567046 7.153443 11.179735 8.001359 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271650 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763069 8.638180 13.544645 9.826013 44 H 3.363223 5.083679 4.955433 9.800540 6.064511 45 H 2.555790 3.869161 3.483054 8.044727 4.413087 46 H 2.756332 4.799409 4.170784 8.520717 5.052547 47 H 2.703542 4.533565 4.422012 9.434067 5.597928 48 H 3.435153 5.727330 5.397953 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001896 8.952578 7.852908 6.652484 27 C 8.630676 9.525110 9.274492 8.063500 6.994395 28 C 10.016986 10.909597 10.633865 9.402277 8.360071 29 C 10.782019 11.775738 11.626899 10.449286 9.323772 30 C 10.267607 11.364500 11.379546 10.294637 9.076262 31 C 8.911618 10.034997 10.112535 9.078766 7.825617 32 H 7.833486 8.262552 7.985601 7.237053 6.752420 33 H 9.006930 9.962049 10.018098 9.125029 8.078433 34 H 5.034713 5.924447 5.771271 4.663893 3.474750 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939964 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575011 7.312912 6.347465 42 H 11.860692 12.842016 12.663807 11.466463 10.364416 43 H 11.002198 12.151955 12.249965 11.210277 9.958387 44 H 7.010176 8.165090 8.485532 7.726574 6.498084 45 H 5.332087 6.430287 6.739184 6.041070 4.859694 46 H 6.416951 7.395896 7.258204 6.091585 4.864239 47 H 6.812176 7.961319 8.093345 7.110856 5.799150 48 H 7.819361 8.911869 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518651 5.426501 6.208408 6.996514 7.068742 33 H 3.021521 3.488318 3.856542 3.849276 3.420101 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273016 9.075963 10.449137 11.099917 10.460579 38 H 9.977482 10.544069 11.929457 12.766774 12.311224 39 H 8.079423 8.103788 9.386956 10.526626 10.514706 40 H 5.843049 6.072504 7.416224 8.426715 8.268113 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107763 5.412154 46 H 3.330320 3.686168 4.787801 5.493335 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379467 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962751 4.917610 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827504 8.709921 8.492799 5.178801 5.218629 37 H 9.080954 8.294881 9.184148 5.563700 6.814662 38 H 10.967061 9.010695 10.799601 6.946754 8.936827 39 H 9.377417 7.290289 9.403236 4.963149 8.061238 40 H 7.075577 6.407594 7.500518 2.706080 5.604044 41 H 3.371138 5.065882 4.067414 3.174849 4.530690 42 H 3.392059 7.756085 4.611539 6.933902 6.070355 43 H 2.137623 7.874454 3.951330 6.553312 4.571486 44 H 2.793325 5.162500 2.691720 3.639876 2.570027 45 H 4.094747 4.608422 3.796230 2.550676 3.053244 46 H 4.261334 7.302314 6.149655 2.621644 3.063677 47 H 4.435082 8.525007 6.747802 3.870364 2.518516 48 H 3.081859 7.766871 5.619708 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325012 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735933 9.997392 7.251293 5.383612 42 H 11.086561 12.184454 13.837485 11.501700 9.447800 43 H 9.711804 11.111817 13.067875 11.482258 9.190505 44 H 5.969972 7.012812 8.966403 8.252761 6.073726 45 H 4.768276 5.425294 7.242663 6.626259 4.572207 46 H 5.815617 6.862956 8.427190 6.311195 3.969910 47 H 5.433513 7.012996 8.901680 7.516325 5.117772 48 H 6.732511 8.112566 9.909022 8.020441 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540650 7.163324 6.065253 1.773537 0.000000 46 H 3.524347 6.457598 6.095055 4.759626 4.398000 47 H 4.917465 6.927969 6.017025 4.916230 4.842946 48 H 3.562378 5.190806 4.589626 4.422168 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948342240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404399413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000029 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2919 2802. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000265 -0.000003165 -0.000001950 2 9 -0.000000462 -0.000001541 -0.000000873 3 9 0.000002310 0.000002927 0.000001376 4 8 0.000000771 0.000000797 0.000000435 5 7 -0.000002273 0.000000755 0.000001127 6 7 -0.000002283 0.000001413 0.000001418 7 7 -0.000002728 0.000002299 0.000002333 8 7 0.000000407 -0.000000977 -0.000000886 9 7 -0.000000016 0.000001713 0.000001104 10 6 -0.000002787 0.000002460 0.000002103 11 6 -0.000002382 0.000001027 0.000001261 12 6 -0.000001437 -0.000000281 0.000000097 13 6 0.000000030 -0.000000068 -0.000000116 14 6 0.000000856 -0.000001222 -0.000001058 15 6 0.000002343 -0.000001055 -0.000001275 16 6 0.000000424 -0.000001719 -0.000001095 17 6 -0.000000461 -0.000002738 -0.000001717 18 6 -0.000000020 -0.000001492 -0.000000946 19 6 -0.000000019 0.000001207 0.000000732 20 6 -0.000000044 -0.000000843 -0.000000600 21 6 -0.000000808 -0.000001322 -0.000000598 22 6 -0.000000826 -0.000000658 -0.000000263 23 6 0.000000083 0.000000424 0.000000324 24 6 0.000000760 0.000000970 0.000000511 25 6 0.000000776 0.000000299 -0.000000022 26 6 0.000000558 0.000000308 0.000000053 27 6 0.000001259 0.000001420 0.000000696 28 6 0.000001519 0.000001889 0.000000838 29 6 0.000001243 0.000001131 0.000000437 30 6 0.000000527 -0.000000031 -0.000000054 31 6 0.000000236 -0.000000363 -0.000000378 32 1 -0.000003113 0.000003096 0.000002760 33 1 -0.000002326 0.000000868 0.000001035 34 1 0.000000593 0.000000448 0.000000174 35 1 0.000000379 -0.000001972 -0.000001394 36 1 -0.000000802 -0.000003390 -0.000002050 37 1 -0.000001414 -0.000002203 -0.000001082 38 1 -0.000001399 -0.000001016 -0.000000331 39 1 0.000001355 0.000001849 0.000000869 40 1 0.000001354 0.000000658 0.000000115 41 1 0.000001543 0.000002033 0.000000975 42 1 0.000001501 0.000001470 0.000000608 43 1 0.000000241 -0.000000607 -0.000000447 44 1 -0.000001884 -0.000001013 -0.000000194 45 1 -0.000001741 -0.000000711 -0.000000068 46 1 0.000002835 -0.000000353 -0.000000882 47 1 0.000002861 -0.000001873 -0.000001902 48 1 0.000002726 -0.000000849 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003390 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000039 Search for a local minimum. Step number 24 out of a maximum of 270 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 24 DE= -2.41D-11 DEPred=-2.72D-11 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00258 0.00302 0.00312 0.00442 0.00765 Eigenvalues --- 0.00864 0.00988 0.01368 0.01541 0.01649 Eigenvalues --- 0.01804 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02134 0.02152 0.02170 0.02176 0.02179 Eigenvalues --- 0.02195 0.02202 0.02206 0.02217 0.02227 Eigenvalues --- 0.02229 0.02242 0.02243 0.02285 0.02424 Eigenvalues --- 0.02479 0.02535 0.02674 0.03284 0.04555 Eigenvalues --- 0.04780 0.04874 0.05129 0.05485 0.05548 Eigenvalues --- 0.05639 0.05957 0.06506 0.06690 0.07175 Eigenvalues --- 0.07580 0.08445 0.08458 0.09427 0.12485 Eigenvalues --- 0.15041 0.15617 0.15741 0.15906 0.15987 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16014 0.16061 0.16174 0.16738 0.18009 Eigenvalues --- 0.19158 0.20042 0.20515 0.22027 0.22128 Eigenvalues --- 0.22667 0.22947 0.23363 0.23587 0.23929 Eigenvalues --- 0.24229 0.24694 0.24916 0.24985 0.25019 Eigenvalues --- 0.25087 0.25535 0.25832 0.25843 0.26393 Eigenvalues --- 0.27998 0.29088 0.30047 0.30359 0.30589 Eigenvalues --- 0.31869 0.33312 0.34418 0.34490 0.34541 Eigenvalues --- 0.34648 0.34722 0.34956 0.34980 0.35296 Eigenvalues --- 0.35359 0.35389 0.35414 0.35433 0.35461 Eigenvalues --- 0.35732 0.35912 0.35941 0.36485 0.36946 Eigenvalues --- 0.40107 0.41067 0.41781 0.42186 0.42304 Eigenvalues --- 0.43049 0.43762 0.45365 0.45921 0.46359 Eigenvalues --- 0.46506 0.46924 0.46951 0.47137 0.47419 Eigenvalues --- 0.47757 0.47926 0.49098 0.50003 0.52251 Eigenvalues --- 0.52401 0.53805 0.54129 0.55799 0.59377 Eigenvalues --- 0.64119 0.67532 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.94556095D-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= 2.57584975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002622 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.208628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995912 7.980896 6.702270 2 9 0 -2.021069 10.794860 2.824875 3 9 0 2.455987 9.486232 0.047724 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085120 11.153075 5.099840 6 7 0 2.101568 10.866817 5.939418 7 7 0 2.715628 12.471305 4.466379 8 7 0 -0.528668 7.361645 6.475028 9 7 0 3.815393 4.272259 11.916713 10 6 0 3.051874 11.684247 5.520926 11 6 0 1.469593 12.101868 4.227242 12 6 0 -0.145200 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387758 8.319442 4.369449 15 6 0 -1.374625 7.097063 3.444433 16 6 0 -1.518758 7.871980 5.797060 17 6 0 -2.201520 7.295675 8.059293 18 6 0 -0.887688 7.036532 7.763088 19 6 0 3.017364 4.743818 11.213991 20 6 0 0.112753 6.453841 8.663789 21 6 0 -0.089414 6.421183 10.051805 22 6 0 0.857881 5.858310 10.892273 23 6 0 2.035995 5.322367 10.351028 24 6 0 2.253864 5.357367 8.966508 25 6 0 1.297110 5.919500 8.134990 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199044 9.328118 2.028188 28 6 0 1.343963 9.807263 0.734070 29 6 0 0.385393 10.606017 0.126384 30 6 0 -0.757887 10.929727 0.851249 31 6 0 -0.900403 10.449185 2.143917 32 1 0 4.021033 11.717434 5.999926 33 1 0 0.817839 12.487719 3.456400 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952923 4.122448 36 1 0 -2.739557 7.102772 8.976846 37 1 0 -0.985833 6.855555 10.483147 38 1 0 0.698086 5.838274 11.965384 39 1 0 3.166939 4.942229 8.552167 40 1 0 1.457218 5.942144 7.062413 41 1 0 1.969905 8.712412 2.474859 42 1 0 0.533506 10.963851 -0.886774 43 1 0 -1.539963 11.550726 0.427234 44 1 0 -0.972764 11.058211 4.869078 45 1 0 -0.281767 10.076407 6.174458 46 1 0 -0.494579 6.482814 3.647957 47 1 0 -2.270163 6.489653 3.598495 48 1 0 -1.344999 7.410132 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889059 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624299 4.241341 4.794557 0.000000 5 N 5.411592 3.866807 5.493771 2.823400 0.000000 6 N 5.907181 5.167368 6.061656 3.048718 1.349074 7 N 7.601623 5.285954 5.338782 4.404481 2.190333 8 N 2.553900 5.228560 7.398126 2.731130 4.344007 9 N 9.345495 12.620227 13.034814 8.925613 10.063289 10 C 7.189304 5.813300 5.928093 3.984774 2.080283 11 C 6.561167 3.982415 5.028210 3.741034 1.345160 12 C 4.052721 3.007083 5.792981 2.422948 1.441841 13 C 4.016832 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900260 2.441155 3.831198 15 C 3.744761 3.804661 5.649721 2.944307 5.024138 16 C 1.735872 4.198740 7.173511 2.923997 4.246396 17 C 1.715255 6.298887 9.522402 4.944305 5.868552 18 C 2.542001 6.308370 8.758312 4.030755 5.284959 19 C 8.184974 11.505572 12.144593 7.892482 9.066145 20 C 3.980358 7.582252 9.429883 4.688938 5.977460 21 C 4.701045 8.665383 10.768251 6.001740 6.949266 22 C 6.075625 9.886394 11.546427 6.880413 7.851016 23 C 6.760274 10.151400 11.120802 6.682554 7.904195 24 C 6.290456 9.249920 9.830212 5.534737 7.064511 25 C 4.973136 7.935790 8.914507 4.405263 6.053709 26 C 5.253770 2.376527 3.627470 2.356603 2.962342 27 C 6.423372 3.627006 2.350987 2.645775 3.574702 28 C 7.601943 4.082923 1.345633 4.032275 4.575824 29 C 7.846448 3.620577 2.355305 4.944935 5.052144 30 C 6.923785 2.347130 3.613629 4.795718 4.636495 31 C 5.591260 1.356130 4.072672 3.683523 3.629772 32 H 7.980759 6.887604 6.546476 4.704041 3.122217 33 H 6.737345 3.365114 4.828201 4.230239 2.133918 34 H 4.084739 4.770613 5.746292 0.978242 3.221674 35 H 2.857638 2.264068 6.243008 3.360719 4.108190 36 H 2.451636 7.210720 10.602064 6.005779 6.787068 37 H 4.427397 8.674039 11.298877 6.505043 7.192880 38 H 6.777671 10.747579 12.586835 7.899440 8.690949 39 H 7.115922 9.693842 9.668451 5.729871 7.404535 40 H 4.910864 7.321479 7.922371 3.570860 5.580677 41 H 6.562428 4.515194 2.593464 2.246669 3.691911 42 H 8.885291 4.508963 2.598573 5.989638 6.014950 43 H 7.364750 2.559586 4.513732 5.765777 5.374239 44 H 4.113829 2.312372 6.121512 3.364315 2.072954 45 H 3.469342 3.842012 6.736503 2.721303 2.045092 46 H 4.222528 4.647727 5.539678 2.600253 5.139529 47 H 3.519082 4.381248 6.627514 3.931326 5.937969 48 H 4.645647 3.477941 4.927402 3.334118 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414890 6.377206 0.000000 9 N 9.063854 11.132894 7.617552 0.000000 10 C 1.321517 1.358158 5.693459 9.819706 0.000000 11 C 2.203699 1.321466 5.613850 11.222011 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465220 13 C 3.270291 4.339881 2.937315 9.935286 4.233389 14 C 4.596664 5.838248 2.467565 10.020662 5.688422 15 C 5.702623 6.830595 3.157555 10.329343 6.704325 16 C 4.700646 6.391754 1.303979 8.880389 5.958213 17 C 5.980259 7.992154 2.304926 7.760411 7.300755 18 C 5.189654 7.306774 1.376115 6.856586 6.492203 19 C 8.133322 10.263302 6.471872 1.163200 8.976733 20 C 5.554452 7.784798 2.454832 5.389838 6.772973 21 C 6.440171 8.698806 3.724345 4.831487 7.622100 22 C 7.152809 9.406117 4.867708 3.508833 8.222318 23 C 7.085727 9.284305 5.075384 2.592364 8.052044 24 C 6.288124 8.430451 4.238760 3.509920 7.248328 25 C 5.472078 7.641797 2.858097 4.832864 6.568473 26 C 3.967348 4.235143 4.396090 11.257934 4.550656 27 C 4.298821 4.257280 5.160077 11.410079 4.602558 28 C 5.365843 4.786306 6.515090 12.719895 5.417936 29 C 6.066682 5.267338 7.187958 13.816412 6.113410 30 C 5.836943 5.245086 6.664131 13.699681 6.073669 31 C 4.857167 4.749576 5.331943 12.486019 5.343225 32 H 2.100370 2.150389 6.316518 9.512165 1.081578 33 H 3.231201 2.149868 6.099330 12.167827 3.146228 34 H 3.226165 4.967915 1.880402 8.087026 4.335201 35 H 5.083896 6.090366 3.317868 10.925758 6.120401 36 H 6.843281 8.883947 3.348752 7.721527 8.153157 37 H 6.802040 9.024354 4.065728 5.637402 8.015172 38 H 7.972971 10.212867 5.828344 3.488892 9.013698 39 H 6.562180 8.578131 4.881146 3.491350 7.393001 40 H 5.092024 7.138133 2.510726 5.649224 6.155555 41 H 4.081906 4.318742 4.905996 10.595725 4.391012 42 H 7.004650 5.974137 8.264395 14.814772 6.922410 43 H 6.641736 5.939042 7.426098 14.617252 6.859191 44 H 3.260947 3.970294 4.054738 10.892417 4.124868 45 H 2.521959 4.199697 2.742487 9.135006 3.758380 46 H 5.586614 6.843776 2.960716 9.583045 6.568124 47 H 6.614493 7.835273 3.473848 10.542465 7.681382 48 H 6.030957 6.810602 4.158691 11.273450 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809513 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952779 2.505893 1.501818 2.481154 17 C 7.159691 4.731847 4.781990 3.914749 4.692562 18 C 6.611855 4.330144 4.227558 3.662338 4.346441 19 C 10.264072 8.881975 8.853047 8.890330 9.230025 20 C 7.309184 5.297185 5.226718 4.916641 5.465135 21 C 8.284095 6.321277 6.463239 6.130111 6.765053 22 C 9.153079 7.397267 7.524142 7.324432 7.873303 23 C 9.153316 7.595888 7.556897 7.515573 7.904614 24 C 8.280339 6.770102 6.534329 6.570255 6.832699 25 C 7.315868 5.579817 5.285399 5.210331 5.525047 26 C 3.187441 2.502642 1.520224 2.534737 3.002053 27 C 3.550032 3.557786 2.529089 3.631869 3.688784 28 C 4.181297 4.690722 3.804158 4.784547 4.699146 29 C 4.497788 5.047840 4.346676 5.135765 5.140026 30 C 4.211046 4.366357 3.844355 4.425839 4.668435 31 C 3.562090 3.092217 2.557152 3.118703 3.626700 32 H 3.130502 4.452243 5.157926 6.592407 7.549271 33 H 1.080677 2.849115 3.520932 4.803420 5.819468 34 H 4.344875 2.658616 1.921397 2.477940 3.055817 35 H 4.869869 2.746769 2.170312 1.093160 2.158534 36 H 8.078778 5.685388 5.840868 4.953358 5.698304 37 H 8.525800 6.466345 6.754329 6.299351 7.053579 38 H 9.985323 8.252252 8.484256 8.258643 8.859305 39 H 8.535010 7.239660 6.881930 7.045989 7.166453 40 H 6.780896 5.113669 4.579117 4.582303 4.737399 41 H 3.848320 3.800561 2.722161 3.875281 3.838660 42 H 5.322076 6.092906 5.430977 6.189671 6.111658 43 H 4.878653 5.049174 4.694440 5.099551 5.382002 44 H 2.732450 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980578 4.209301 2.770957 2.165992 1.092338 47 H 6.773334 4.712570 3.507752 2.172817 1.093009 48 H 5.769069 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217608 5.716913 10.206268 6.707143 27 C 4.869412 7.215877 6.518811 10.425981 7.312502 28 C 6.129792 8.516890 7.878091 11.758720 8.697227 29 C 6.577029 8.976721 8.525327 12.815134 9.497482 30 C 5.864280 8.200385 7.933936 12.645332 9.045847 31 C 4.513291 6.828558 6.574302 11.409047 7.713493 32 H 6.746699 7.906523 7.008219 8.764995 7.076456 33 H 5.678328 7.567065 7.153449 11.179720 8.001358 34 H 2.419865 4.139248 3.115774 7.023863 3.712006 35 H 2.120932 4.271651 4.331937 9.781906 5.694050 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112934 6.240175 9.655016 6.844926 42 H 7.644938 10.048283 9.605402 13.830650 10.570263 43 H 6.509121 8.763073 8.638181 13.544644 9.826014 44 H 3.363232 5.083698 4.955445 9.800541 6.064520 45 H 2.555792 3.869176 3.483063 8.044729 4.413093 46 H 2.756332 4.799404 4.170785 8.520724 5.052550 47 H 2.703540 4.533553 4.422008 9.434070 5.597926 48 H 3.435153 5.727325 5.397952 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001908 8.952578 7.852894 6.652469 27 C 8.630691 9.525122 9.274491 8.063485 6.994378 28 C 10.017001 10.909610 10.633865 9.402262 8.360055 29 C 10.782034 11.775751 11.626899 10.449272 9.323756 30 C 10.267622 11.364512 11.379546 10.294623 9.076248 31 C 8.911633 10.035010 10.112535 9.078752 7.825603 32 H 7.833503 8.262561 7.985571 7.236984 6.752355 33 H 9.006961 9.962071 10.018087 9.124986 8.078391 34 H 5.034726 5.924458 5.771271 4.663878 3.474732 35 H 6.797652 8.063942 8.384045 7.524713 6.151399 36 H 2.939959 4.261350 5.278647 5.289688 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179281 8.957419 8.575011 7.312897 6.347448 42 H 11.860707 12.842029 12.663807 11.466449 10.364400 43 H 11.002213 12.151967 12.249964 11.210264 9.958373 44 H 7.010207 8.165115 8.485535 7.726557 6.498066 45 H 5.332118 6.430312 6.739187 6.041051 4.859672 46 H 6.416949 7.395896 7.258210 6.091597 4.864251 47 H 6.812163 7.961310 8.093347 7.110869 5.799164 48 H 7.819360 8.911870 8.890892 7.766407 6.490080 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518664 5.426523 6.208438 6.996543 7.068764 33 H 3.021505 3.488292 3.856518 3.849262 3.420096 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060982 4.100760 36 H 7.271938 8.291477 9.588157 10.018418 9.197713 37 H 8.273044 9.075989 10.449164 11.099944 10.460607 38 H 9.977502 10.544090 11.929478 12.766795 12.311245 39 H 8.079398 8.103760 9.386929 10.526599 10.514681 40 H 5.843018 6.072470 7.416192 8.426685 8.268085 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972484 4.902080 4.954010 4.025622 45 H 3.453068 4.465904 5.684476 6.107765 5.412153 46 H 3.330314 3.686158 4.787790 5.493325 5.259842 47 H 4.009938 4.749541 5.680965 6.004330 5.435862 48 H 2.665375 3.207373 3.967854 4.285564 3.888862 31 32 33 34 35 31 C 0.000000 32 H 6.379482 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428892 4.962741 4.917592 0.000000 35 H 2.820978 7.100333 4.723517 3.483239 0.000000 36 H 7.827508 8.709921 8.492823 5.178805 5.218629 37 H 9.080981 8.294929 9.184208 5.563724 6.814672 38 H 10.967081 9.010726 10.799642 6.946770 8.936833 39 H 9.377392 7.290186 9.403166 4.963124 8.061230 40 H 7.075549 6.407496 7.500446 2.706040 5.604036 41 H 3.371138 5.065904 4.067385 3.174849 4.530688 42 H 3.392059 7.756118 4.611526 6.933902 6.070353 43 H 2.137623 7.874476 3.951333 6.553312 4.571485 44 H 2.793322 5.162499 2.691730 3.639878 2.570030 45 H 4.094745 4.608418 3.796235 2.550677 3.053239 46 H 4.261329 7.302312 6.149635 2.621647 3.063677 47 H 4.435080 8.525005 6.747795 3.870366 2.518517 48 H 3.081855 7.766878 5.619694 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735959 9.997412 7.251264 5.383576 42 H 11.086562 12.184481 13.837506 11.501674 9.447770 43 H 9.711807 11.111844 13.067895 11.482234 9.190479 44 H 5.969993 7.012864 8.966440 8.252728 6.073687 45 H 4.768292 5.425347 7.242700 6.626224 4.572161 46 H 5.815611 6.862950 8.427187 6.311212 3.969931 47 H 5.433499 7.012975 8.901665 7.516346 5.117799 48 H 6.732505 8.112564 9.909021 8.020451 5.636357 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950427 4.504916 0.000000 45 H 4.540655 7.163325 6.065251 1.773537 0.000000 46 H 3.524337 6.457587 6.095048 4.759628 4.398000 47 H 4.917458 6.927961 6.017021 4.916233 4.842944 48 H 3.562374 5.190797 4.589620 4.422169 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948156903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404214105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000231 -0.000003112 -0.000002064 2 9 -0.000000431 -0.000001502 -0.000000972 3 9 0.000002289 0.000002959 0.000001380 4 8 0.000000602 0.000000881 0.000000250 5 7 -0.000001825 0.000000963 0.000000721 6 7 -0.000002281 0.000001441 0.000001691 7 7 -0.000003058 0.000002355 0.000001974 8 7 0.000000324 -0.000000885 -0.000000586 9 7 0.000000004 0.000001725 0.000001117 10 6 -0.000002829 0.000002114 0.000002298 11 6 -0.000002521 0.000001295 0.000001479 12 6 -0.000001533 -0.000000551 0.000000091 13 6 0.000000251 -0.000000057 -0.000000114 14 6 0.000000776 -0.000001380 -0.000000942 15 6 0.000002416 -0.000001033 -0.000001213 16 6 0.000000386 -0.000001712 -0.000001271 17 6 -0.000000384 -0.000002715 -0.000001751 18 6 0.000000055 -0.000001634 -0.000001027 19 6 0.000000092 0.000001089 0.000000822 20 6 -0.000000019 -0.000000830 -0.000000503 21 6 -0.000000793 -0.000001294 -0.000000783 22 6 -0.000000699 -0.000000654 -0.000000244 23 6 -0.000000165 0.000000568 0.000000322 24 6 0.000000711 0.000000953 0.000000356 25 6 0.000000743 0.000000269 0.000000065 26 6 0.000000601 0.000000271 0.000000092 27 6 0.000001312 0.000001459 0.000000611 28 6 0.000001503 0.000001828 0.000000967 29 6 0.000001285 0.000001146 0.000000399 30 6 0.000000576 -0.000000002 -0.000000177 31 6 0.000000095 -0.000000389 -0.000000215 32 1 -0.000003033 0.000003122 0.000002765 33 1 -0.000002241 0.000000811 0.000001169 34 1 0.000000490 0.000000500 0.000000214 35 1 0.000000400 -0.000001972 -0.000001375 36 1 -0.000000740 -0.000003411 -0.000002015 37 1 -0.000001424 -0.000002151 -0.000001087 38 1 -0.000001369 -0.000001003 -0.000000341 39 1 0.000001352 0.000001809 0.000000900 40 1 0.000001318 0.000000624 0.000000133 41 1 0.000001528 0.000002041 0.000000972 42 1 0.000001490 0.000001472 0.000000630 43 1 0.000000226 -0.000000599 -0.000000462 44 1 -0.000001848 -0.000001026 -0.000000233 45 1 -0.000001741 -0.000000649 -0.000000006 46 1 0.000002797 -0.000000360 -0.000000906 47 1 0.000002823 -0.000001921 -0.000001928 48 1 0.000002719 -0.000000855 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000056 Search for a local minimum. Step number 25 out of a maximum of 270 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 25 DE= 1.05D-11 DEPred=-1.21D-11 R=-8.65D-01 Trust test=-8.65D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00304 0.00353 0.00471 0.00745 Eigenvalues --- 0.00867 0.00988 0.01377 0.01539 0.01648 Eigenvalues --- 0.01804 0.01894 0.02044 0.02063 0.02125 Eigenvalues --- 0.02133 0.02153 0.02170 0.02178 0.02182 Eigenvalues --- 0.02195 0.02202 0.02208 0.02217 0.02227 Eigenvalues --- 0.02229 0.02241 0.02243 0.02284 0.02424 Eigenvalues --- 0.02478 0.02538 0.02679 0.03280 0.04558 Eigenvalues --- 0.04783 0.04874 0.05132 0.05470 0.05544 Eigenvalues --- 0.05639 0.05967 0.06510 0.06682 0.07134 Eigenvalues --- 0.07503 0.08449 0.08463 0.09426 0.12440 Eigenvalues --- 0.14837 0.15598 0.15720 0.15903 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16013 0.16063 0.16159 0.16697 0.18090 Eigenvalues --- 0.19178 0.20010 0.20636 0.22022 0.22125 Eigenvalues --- 0.22681 0.22945 0.23362 0.23590 0.23934 Eigenvalues --- 0.24213 0.24683 0.24917 0.24981 0.25010 Eigenvalues --- 0.25087 0.25537 0.25832 0.25848 0.26395 Eigenvalues --- 0.27966 0.29080 0.30069 0.30329 0.30564 Eigenvalues --- 0.31849 0.33310 0.34414 0.34490 0.34531 Eigenvalues --- 0.34651 0.34719 0.34949 0.34996 0.35296 Eigenvalues --- 0.35359 0.35389 0.35411 0.35432 0.35461 Eigenvalues --- 0.35733 0.35914 0.35936 0.36487 0.36995 Eigenvalues --- 0.40112 0.41070 0.41800 0.42075 0.42301 Eigenvalues --- 0.43035 0.43726 0.45365 0.45813 0.46397 Eigenvalues --- 0.46529 0.46923 0.46993 0.47104 0.47441 Eigenvalues --- 0.47756 0.47916 0.49088 0.49994 0.52208 Eigenvalues --- 0.52354 0.53871 0.54124 0.55760 0.59384 Eigenvalues --- 0.63988 0.67508 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.87634079D-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= 2.46945885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002555 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.400994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980905 6.702272 2 9 0 -2.021072 10.794849 2.824870 3 9 0 2.456003 9.486250 0.047736 4 8 0 1.048790 8.394538 4.499216 5 7 0 1.085111 11.153080 5.099839 6 7 0 2.101568 10.866822 5.939405 7 7 0 2.715600 12.471332 4.466378 8 7 0 -0.528667 7.361636 6.475026 9 7 0 3.815385 4.272240 11.916712 10 6 0 3.051862 11.684265 5.520914 11 6 0 1.469566 12.101887 4.227248 12 6 0 -0.145203 10.402450 5.142134 13 6 0 -0.085431 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374616 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201514 7.295686 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017358 4.743803 11.213990 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421219 10.051808 22 6 0 0.857899 5.858343 10.892276 23 6 0 2.035991 5.322357 10.351027 24 6 0 2.253842 5.357318 8.966503 25 6 0 1.297090 5.919455 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807274 0.734077 29 6 0 0.385403 10.606024 0.126389 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143916 32 1 0 4.021025 11.717456 5.999906 33 1 0 0.817801 12.487739 3.456417 34 1 0 0.858016 7.949086 5.349002 35 1 0 -2.243730 8.952913 4.122443 36 1 0 -2.739548 7.102788 8.976852 37 1 0 -0.985796 6.855626 10.483151 38 1 0 0.698120 5.838338 11.965390 39 1 0 3.166899 4.942145 8.552159 40 1 0 1.457183 5.942070 7.062406 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533518 10.963862 -0.886767 43 1 0 -1.539959 11.550723 0.427232 44 1 0 -0.972773 11.058200 4.869083 45 1 0 -0.281765 10.076399 6.174461 46 1 0 -0.494570 6.482807 3.647959 47 1 0 -2.270153 6.489643 3.598490 48 1 0 -1.344987 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411578 3.866805 5.493761 2.823406 0.000000 6 N 5.907176 5.167366 6.061631 3.048717 1.349074 7 N 7.601609 5.285944 5.338774 4.404496 2.190333 8 N 2.553900 5.228562 7.398128 2.731131 4.344014 9 N 9.345494 12.620231 13.034815 8.925615 10.063304 10 C 7.189297 5.813293 5.928068 3.984780 2.080283 11 C 6.561149 3.982407 5.028214 3.741050 1.345160 12 C 4.052705 3.007087 5.792977 2.422948 1.441841 13 C 4.016826 2.879198 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649730 2.944305 5.024139 16 C 1.735872 4.198740 7.173514 2.923996 4.246397 17 C 1.715255 6.298883 9.522402 4.944302 5.868541 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505576 12.144594 7.892484 9.066160 20 C 3.980358 7.582253 9.429883 4.688937 5.977464 21 C 4.701046 8.665371 10.768237 6.001727 6.949242 22 C 6.075625 9.886385 11.546415 6.880402 7.850999 23 C 6.760273 10.151403 11.120802 6.682556 7.904207 24 C 6.290454 9.249935 9.830227 5.534754 7.064551 25 C 4.973134 7.935805 8.914523 4.405281 6.053749 26 C 5.253766 2.376527 3.627470 2.356602 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052134 30 C 6.923783 2.347130 3.613629 4.795718 4.636487 31 C 5.591255 1.356130 4.072672 3.683523 3.629766 32 H 7.980756 6.887597 6.546442 4.704045 3.122217 33 H 6.737321 3.365104 4.828224 4.230259 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221681 35 H 2.857636 2.264068 6.243010 3.360719 4.108189 36 H 2.451637 7.210715 10.602064 6.005776 6.787054 37 H 4.427398 8.674016 11.298852 6.505018 7.192831 38 H 6.777672 10.747563 12.586815 7.899422 8.690917 39 H 7.115920 9.693865 9.668479 5.729899 7.404597 40 H 4.910860 7.321505 7.922402 3.570899 5.580746 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014940 43 H 7.364747 2.559586 4.513732 5.765777 5.374231 44 H 4.113805 2.312378 6.121513 3.364315 2.072953 45 H 3.469329 3.842020 6.736498 2.721301 2.045092 46 H 4.222536 4.647730 5.539690 2.600253 5.139532 47 H 3.519097 4.381248 6.627524 3.931325 5.937970 48 H 4.645655 3.477943 4.927411 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414901 6.377219 0.000000 9 N 9.063877 11.132929 7.617552 0.000000 10 C 1.321517 1.358158 5.693473 9.819741 0.000000 11 C 2.203700 1.321466 5.613859 11.222035 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465220 13 C 3.270287 4.339885 2.937316 9.935289 4.233389 14 C 4.596665 5.838251 2.467565 10.020662 5.688424 15 C 5.702622 6.830601 3.157552 10.329337 6.704327 16 C 4.700651 6.391757 1.303979 8.880389 5.958218 17 C 5.980256 7.992145 2.304925 7.760409 7.300752 18 C 5.189660 7.306778 1.376115 6.856585 6.492211 19 C 8.133343 10.263334 6.471872 1.163200 8.976766 20 C 5.554463 7.784811 2.454832 5.389838 6.772989 21 C 6.440152 8.698787 3.724342 4.831487 7.622083 22 C 7.152797 9.406107 4.867706 3.508833 8.222310 23 C 7.085746 9.284331 5.075384 2.592364 8.052072 24 C 6.288175 8.430513 4.238762 3.509920 7.248392 25 C 5.472129 7.641855 2.858101 4.832864 6.568534 26 C 3.967337 4.235141 4.396091 11.257937 4.550646 27 C 4.298802 4.257278 5.160078 11.410081 4.602543 28 C 5.365820 4.786297 6.515091 12.719897 5.417913 29 C 6.066662 5.267323 7.187959 13.816414 6.113387 30 C 5.836928 5.245071 6.664133 13.699684 6.073651 31 C 4.857157 4.749566 5.331944 12.486022 5.343213 32 H 2.100370 2.150389 6.316534 9.512209 1.081578 33 H 3.231201 2.149868 6.099337 12.167848 3.146228 34 H 3.226171 4.967933 1.880403 8.087028 4.335214 35 H 5.083898 6.090363 3.317868 10.925758 6.120401 36 H 6.843277 8.883933 3.348751 7.721523 8.153151 37 H 6.801995 9.024303 4.065721 5.637403 8.015126 38 H 7.972943 10.212836 5.828340 3.488893 9.013670 39 H 6.562256 8.578224 4.881150 3.491349 7.393095 40 H 5.092106 7.138224 2.510733 5.649224 6.155648 41 H 4.081886 4.318747 4.905997 10.595726 4.390998 42 H 7.004629 5.974120 8.264397 14.814773 6.922385 43 H 6.641724 5.939024 7.426100 14.617255 6.859173 44 H 3.260949 3.970290 4.054733 10.892418 4.124867 45 H 2.521963 4.199696 2.742487 9.135006 3.758381 46 H 5.586613 6.843788 2.960711 9.583037 6.568128 47 H 6.614494 7.835278 3.473846 10.542460 7.681385 48 H 6.030952 6.810605 4.158688 11.273443 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545572 1.562982 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411703 2.952775 2.505893 1.501818 2.481154 17 C 7.159678 4.731832 4.781985 3.914749 4.692568 18 C 6.611854 4.330137 4.227555 3.662337 4.346442 19 C 10.264093 8.881978 8.853049 8.890329 9.230020 20 C 7.309191 5.297181 5.226717 4.916640 5.465133 21 C 8.284071 6.321252 6.463224 6.130107 6.765055 22 C 9.153063 7.397247 7.524130 7.324428 7.873304 23 C 9.153334 7.595889 7.556899 7.515572 7.904610 24 C 8.280388 6.770124 6.534344 6.570258 6.832690 25 C 7.315915 5.579840 5.285415 5.210334 5.525038 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550039 3.557783 2.529088 3.631872 3.688791 28 C 4.181300 4.690719 3.804158 4.784550 4.699154 29 C 4.497784 5.047839 4.346676 5.135768 5.140034 30 C 4.211039 4.366358 3.844356 4.425842 4.668441 31 C 3.562085 3.092218 2.557153 3.118705 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520942 4.803423 5.819478 34 H 4.344891 2.658616 1.921397 2.477938 3.055813 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685372 5.840862 4.953359 5.698311 37 H 8.525748 6.466299 6.754303 6.299341 7.053584 38 H 9.985290 8.252221 8.484238 8.258637 8.859308 39 H 8.535086 7.239698 6.881955 7.045995 7.166441 40 H 6.780974 5.113715 4.579149 4.582310 4.737384 41 H 3.848332 3.800557 2.722160 3.875283 3.838666 42 H 5.322071 6.092905 5.430977 6.189674 6.111667 43 H 4.878642 5.049175 4.694441 5.099553 5.382007 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980590 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769075 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531851 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206270 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697227 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933935 12.645334 9.045847 31 C 4.513291 6.828554 6.574300 11.409049 7.713493 32 H 6.746707 7.906525 7.008231 8.765037 7.076477 33 H 5.678326 7.567046 7.153444 11.179738 8.001360 34 H 2.419864 4.139245 3.115772 7.023865 3.712006 35 H 2.120932 4.271650 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747125 2.727837 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605401 13.830652 10.570263 43 H 6.509121 8.763070 8.638180 13.544646 9.826014 44 H 3.363222 5.083677 4.955433 9.800541 6.064511 45 H 2.555790 3.869161 3.483054 8.044728 4.413088 46 H 2.756332 4.799409 4.170784 8.520716 5.052547 47 H 2.703542 4.533565 4.422011 9.434065 5.597926 48 H 3.435154 5.727330 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952579 7.852908 6.652484 27 C 8.630677 9.525111 9.274492 8.063500 6.994394 28 C 10.016987 10.909598 10.633866 9.402276 8.360070 29 C 10.782021 11.775740 11.626900 10.449287 9.323771 30 C 10.267609 11.364501 11.379547 10.294637 9.076262 31 C 8.911620 10.034999 10.112536 9.078767 7.825618 32 H 7.833491 8.262558 7.985607 7.237057 6.752423 33 H 9.006934 9.962053 10.018101 9.125030 8.078433 34 H 5.034714 5.924448 5.771272 4.663893 3.474750 35 H 6.797648 8.063939 8.384045 7.524718 6.151404 36 H 2.939963 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957407 8.575011 7.312912 6.347464 42 H 11.860694 12.842017 12.663808 11.466463 10.364415 43 H 11.002200 12.151957 12.249966 11.210278 9.958388 44 H 7.010178 8.165092 8.485533 7.726574 6.498084 45 H 5.332089 6.430289 6.739185 6.041070 4.859694 46 H 6.416950 7.395895 7.258203 6.091585 4.864239 47 H 6.812174 7.961317 8.093343 7.110855 5.799149 48 H 7.819360 8.911869 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518652 5.426503 6.208410 6.996515 7.068743 33 H 3.021518 3.488314 3.856538 3.849273 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100762 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273018 9.075964 10.449139 11.099919 10.460582 38 H 9.977484 10.544071 11.929458 12.766776 12.311227 39 H 8.079423 8.103787 9.386956 10.526625 10.514706 40 H 5.843048 6.072503 7.416223 8.426714 8.268113 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954014 4.025626 45 H 3.453068 4.465900 5.684473 6.107764 5.412156 46 H 3.330320 3.686167 4.787800 5.493334 5.259849 47 H 4.009941 4.749548 5.680973 6.004337 5.435867 48 H 2.665378 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379468 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962753 4.917608 0.000000 35 H 2.820979 7.100333 4.723512 3.483238 0.000000 36 H 7.827504 8.709921 8.492799 5.178801 5.218629 37 H 9.080956 8.294887 9.184153 5.563702 6.814663 38 H 10.967064 9.010702 10.799606 6.946755 8.936827 39 H 9.377417 7.290293 9.403236 4.963149 8.061238 40 H 7.075577 6.407595 7.500517 2.706079 5.604044 41 H 3.371138 5.065884 4.067410 3.174848 4.530690 42 H 3.392059 7.756086 4.611536 6.933902 6.070355 43 H 2.137623 7.874455 3.951328 6.553312 4.571487 44 H 2.793327 5.162499 2.691721 3.639876 2.570027 45 H 4.094748 4.608421 3.796231 2.550675 3.053245 46 H 4.261334 7.302315 6.149652 2.621643 3.063677 47 H 4.435082 8.525008 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619705 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735934 9.997393 7.251293 5.383610 42 H 11.086561 12.184456 13.837487 11.501700 9.447799 43 H 9.711804 11.111820 13.067878 11.482258 9.190504 44 H 5.969970 7.012814 8.966405 8.252761 6.073725 45 H 4.768276 5.425298 7.242665 6.626258 4.572205 46 H 5.815618 6.862955 8.427189 6.311195 3.969910 47 H 5.433513 7.012994 8.901677 7.516324 5.117771 48 H 6.732512 8.112566 9.909021 8.020440 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950431 4.504922 0.000000 45 H 4.540649 7.163324 6.065255 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.398000 47 H 4.917465 6.927969 6.017025 4.916230 4.842947 48 H 3.562378 5.190806 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737925 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947179905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403237102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000021 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1432 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000323 -0.000003176 -0.000001947 2 9 -0.000000408 -0.000001548 -0.000000850 3 9 0.000002312 0.000002924 0.000001372 4 8 0.000000728 0.000000744 0.000000481 5 7 -0.000002254 0.000000698 0.000001096 6 7 -0.000002346 0.000001548 0.000001379 7 7 -0.000002693 0.000002370 0.000002265 8 7 0.000000419 -0.000001000 -0.000000808 9 7 -0.000000062 0.000001754 0.000001052 10 6 -0.000002760 0.000002322 0.000002167 11 6 -0.000002417 0.000001015 0.000001373 12 6 -0.000001412 -0.000000308 0.000000058 13 6 0.000000077 -0.000000032 -0.000000149 14 6 0.000000804 -0.000001239 -0.000001101 15 6 0.000002403 -0.000001038 -0.000001263 16 6 0.000000517 -0.000001695 -0.000001090 17 6 -0.000000430 -0.000002744 -0.000001703 18 6 -0.000000005 -0.000001458 -0.000001034 19 6 0.000000278 0.000001007 0.000001008 20 6 -0.000000051 -0.000000866 -0.000000568 21 6 -0.000000813 -0.000001288 -0.000000706 22 6 -0.000000964 -0.000000605 -0.000000201 23 6 -0.000000056 0.000000512 0.000000242 24 6 0.000000787 0.000000987 0.000000309 25 6 0.000000669 0.000000329 -0.000000009 26 6 0.000000493 0.000000316 0.000000066 27 6 0.000001262 0.000001437 0.000000691 28 6 0.000001531 0.000001874 0.000000863 29 6 0.000001237 0.000001137 0.000000425 30 6 0.000000530 -0.000000022 -0.000000084 31 6 0.000000200 -0.000000390 -0.000000289 32 1 -0.000003098 0.000003111 0.000002748 33 1 -0.000002333 0.000000873 0.000001025 34 1 0.000000633 0.000000419 0.000000190 35 1 0.000000360 -0.000001964 -0.000001400 36 1 -0.000000787 -0.000003397 -0.000002071 37 1 -0.000001411 -0.000002217 -0.000001088 38 1 -0.000001380 -0.000001043 -0.000000305 39 1 0.000001397 0.000001845 0.000000892 40 1 0.000001358 0.000000682 0.000000117 41 1 0.000001548 0.000002032 0.000000962 42 1 0.000001502 0.000001470 0.000000606 43 1 0.000000244 -0.000000606 -0.000000450 44 1 -0.000001907 -0.000000993 -0.000000238 45 1 -0.000001759 -0.000000711 -0.000000065 46 1 0.000002822 -0.000000353 -0.000000885 47 1 0.000002835 -0.000001882 -0.000001894 48 1 0.000002724 -0.000000834 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000059 Search for a local minimum. Step number 26 out of a maximum of 270 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 26 DE= -3.27D-11 DEPred=-1.40D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00275 0.00312 0.00433 0.00777 Eigenvalues --- 0.00863 0.00981 0.01372 0.01550 0.01651 Eigenvalues --- 0.01805 0.01895 0.02044 0.02064 0.02125 Eigenvalues --- 0.02134 0.02153 0.02170 0.02177 0.02184 Eigenvalues --- 0.02195 0.02202 0.02208 0.02217 0.02227 Eigenvalues --- 0.02229 0.02241 0.02243 0.02285 0.02426 Eigenvalues --- 0.02478 0.02540 0.02681 0.03276 0.04559 Eigenvalues --- 0.04782 0.04870 0.05129 0.05487 0.05547 Eigenvalues --- 0.05639 0.05967 0.06518 0.06690 0.07174 Eigenvalues --- 0.07632 0.08445 0.08468 0.09418 0.12488 Eigenvalues --- 0.15009 0.15625 0.15750 0.15910 0.15988 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16015 0.16069 0.16158 0.16731 0.18051 Eigenvalues --- 0.19201 0.20005 0.20550 0.22026 0.22134 Eigenvalues --- 0.22652 0.22948 0.23381 0.23591 0.23953 Eigenvalues --- 0.24241 0.24699 0.24919 0.24986 0.25006 Eigenvalues --- 0.25088 0.25531 0.25835 0.25861 0.26421 Eigenvalues --- 0.28006 0.29120 0.30088 0.30379 0.30597 Eigenvalues --- 0.31870 0.33318 0.34420 0.34490 0.34545 Eigenvalues --- 0.34650 0.34735 0.34957 0.34990 0.35295 Eigenvalues --- 0.35359 0.35388 0.35409 0.35433 0.35463 Eigenvalues --- 0.35739 0.35914 0.35948 0.36482 0.37031 Eigenvalues --- 0.40323 0.41166 0.41805 0.42154 0.42311 Eigenvalues --- 0.43044 0.43779 0.45368 0.45899 0.46335 Eigenvalues --- 0.46493 0.46945 0.46975 0.47126 0.47445 Eigenvalues --- 0.47766 0.47922 0.49196 0.50003 0.52221 Eigenvalues --- 0.52390 0.53851 0.54147 0.55794 0.59397 Eigenvalues --- 0.64120 0.67539 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.25521006D-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= 2.60962087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004327 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83803 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00001 -0.00001 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 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1.33008 -0.00000 0.00000 0.00001 0.00001 1.33010 D67 0.27604 0.00000 0.00000 0.00002 0.00002 0.27606 D68 -2.86677 -0.00000 0.00000 0.00001 0.00001 -2.86676 D69 -0.01413 -0.00000 0.00000 -0.00000 -0.00000 -0.01413 D70 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D71 3.10024 -0.00000 0.00000 0.00000 0.00000 3.10024 D72 -0.02889 0.00000 0.00000 0.00000 0.00000 -0.02889 D73 2.85492 0.00000 0.00000 0.00005 0.00005 2.85497 D74 -0.28473 0.00000 0.00000 0.00005 0.00005 -0.28468 D75 -0.29974 0.00000 0.00000 0.00005 0.00005 -0.29969 D76 2.84380 0.00000 0.00000 0.00005 0.00005 2.84385 D77 3.13236 -0.00000 0.00000 0.00000 0.00000 3.13236 D78 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D79 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D80 3.11025 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D82 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D83 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D84 3.14096 0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.725661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995915 7.980892 6.702269 2 9 0 -2.021067 10.794868 2.824880 3 9 0 2.455972 9.486216 0.047714 4 8 0 1.048787 8.394542 4.499216 5 7 0 1.085127 11.153074 5.099841 6 7 0 2.101569 10.866817 5.939427 7 7 0 2.715646 12.471289 4.466378 8 7 0 -0.528668 7.361651 6.475030 9 7 0 3.815395 4.272267 11.916715 10 6 0 3.051882 11.684238 5.520934 11 6 0 1.469611 12.101858 4.227237 12 6 0 -0.145196 10.402461 5.142131 13 6 0 -0.085433 9.167051 4.200852 14 6 0 -1.387759 8.319448 4.369450 15 6 0 -1.374629 7.097068 3.444434 16 6 0 -1.518758 7.871984 5.797061 17 6 0 -2.201523 7.295670 8.059291 18 6 0 -0.887689 7.036532 7.763088 19 6 0 3.017367 4.743825 11.213994 20 6 0 0.112752 6.453843 8.663789 21 6 0 -0.089428 6.421156 10.051803 22 6 0 0.857867 5.858286 10.892271 23 6 0 2.035997 5.322373 10.351030 24 6 0 2.253880 5.357401 8.966512 25 6 0 1.297124 5.919530 8.134994 26 6 0 0.058477 9.646034 2.765251 27 6 0 1.199037 9.328112 2.028183 28 6 0 1.343953 9.807253 0.734063 29 6 0 0.385384 10.606010 0.126380 30 6 0 -0.757891 10.929727 0.851249 31 6 0 -0.900404 10.449188 2.143919 32 1 0 4.021038 11.717423 5.999939 33 1 0 0.817863 12.487706 3.456389 34 1 0 0.858015 7.949093 5.349003 35 1 0 -2.243732 8.952930 4.122451 36 1 0 -2.739561 7.102762 8.976843 37 1 0 -0.985860 6.855504 10.483143 38 1 0 0.698061 5.838227 11.965380 39 1 0 3.166966 4.942286 8.552173 40 1 0 1.457244 5.942196 7.062420 41 1 0 1.969898 8.712404 2.474853 42 1 0 0.533494 10.963842 -0.886779 43 1 0 -1.539967 11.550728 0.427235 44 1 0 -0.972758 11.058219 4.869077 45 1 0 -0.281765 10.076412 6.174457 46 1 0 -0.494583 6.482820 3.647956 47 1 0 -2.270167 6.489659 3.598498 48 1 0 -1.345006 7.410138 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889063 0.000000 3 F 8.733394 5.428546 0.000000 4 O 4.624302 4.241341 4.794558 0.000000 5 N 5.411601 3.866807 5.493780 2.823397 0.000000 6 N 5.907185 5.167369 6.061678 3.048721 1.349074 7 N 7.601632 5.285958 5.338791 4.404471 2.190333 8 N 2.553900 5.228559 7.398125 2.731130 4.344004 9 N 9.345496 12.620225 13.034818 8.925613 10.063282 10 C 7.189309 5.813303 5.928115 3.984770 2.080283 11 C 6.561179 3.982419 5.028211 3.741023 1.345160 12 C 4.052731 3.007079 5.792984 2.422948 1.441841 13 C 4.016836 2.879195 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900256 2.441155 3.831198 15 C 3.744756 3.804662 5.649712 2.944308 5.024137 16 C 1.735873 4.198741 7.173509 2.923997 4.246397 17 C 1.715255 6.298890 9.522401 4.944307 5.868559 18 C 2.542001 6.308370 8.758312 4.030757 5.284961 19 C 8.184975 11.505571 12.144597 7.892483 9.066139 20 C 3.980358 7.582252 9.429884 4.688939 5.977459 21 C 4.701045 8.665391 10.768261 6.001751 6.949285 22 C 6.075625 9.886400 11.546438 6.880422 7.851030 23 C 6.760275 10.151399 11.120804 6.682554 7.904190 24 C 6.290457 9.249911 9.830204 5.534728 7.064485 25 C 4.973137 7.935781 8.914498 4.405251 6.053683 26 C 5.253772 2.376527 3.627470 2.356603 2.962345 27 C 6.423372 3.627006 2.350987 2.645776 3.574708 28 C 7.601942 4.082923 1.345633 4.032276 4.575832 29 C 7.846448 3.620577 2.355306 4.944935 5.052151 30 C 6.923786 2.347130 3.613629 4.795718 4.636500 31 C 5.591262 1.356130 4.072671 3.683523 3.629775 32 H 7.980762 6.887608 6.546503 4.704039 3.122217 33 H 6.737360 3.365119 4.828189 4.230225 2.133919 34 H 4.084742 4.770612 5.746293 0.978242 3.221669 35 H 2.857639 2.264068 6.243004 3.360720 4.108191 36 H 2.451635 7.210722 10.602064 6.005782 6.787077 37 H 4.427395 8.674055 11.298895 6.505061 7.192916 38 H 6.777670 10.747590 12.586852 7.899453 8.690975 39 H 7.115924 9.693827 9.668435 5.729853 7.404494 40 H 4.910867 7.321462 7.922350 3.570834 5.580630 41 H 6.562428 4.515194 2.593464 2.246670 3.691917 42 H 8.885290 4.508963 2.598573 5.989639 6.014959 43 H 7.364751 2.559587 4.513733 5.765777 5.374244 44 H 4.113842 2.312368 6.121514 3.364315 2.072955 45 H 3.469351 3.842007 6.736507 2.721303 2.045091 46 H 4.222524 4.647727 5.539666 2.600253 5.139526 47 H 3.519073 4.381251 6.627504 3.931326 5.937968 48 H 4.645643 3.477942 4.927392 3.334121 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414884 6.377199 0.000000 9 N 9.063844 11.132876 7.617553 0.000000 10 C 1.321517 1.358158 5.693452 9.819688 0.000000 11 C 2.203699 1.321466 5.613845 11.221999 2.086058 12 C 2.428839 3.594595 3.342185 9.957939 3.465220 13 C 3.270294 4.339878 2.937315 9.935287 4.233390 14 C 4.596664 5.838246 2.467566 10.020664 5.688422 15 C 5.702626 6.830591 3.157557 10.329347 6.704325 16 C 4.700644 6.391753 1.303979 8.880390 5.958210 17 C 5.980260 7.992160 2.304925 7.760412 7.300757 18 C 5.189652 7.306772 1.376115 6.856587 6.492199 19 C 8.133312 10.263286 6.471873 1.163200 8.976717 20 C 5.554447 7.784792 2.454832 5.389840 6.772965 21 C 6.440187 8.698823 3.724348 4.831487 7.622115 22 C 7.152821 9.406129 4.867710 3.508834 8.222328 23 C 7.085718 9.284291 5.075385 2.592364 8.052029 24 C 6.288092 8.430412 4.238758 3.509921 7.248288 25 C 5.472046 7.641760 2.858095 4.832865 6.568435 26 C 3.967357 4.235145 4.396090 11.257935 4.550663 27 C 4.298837 4.257283 5.160076 11.410082 4.602572 28 C 5.365861 4.786315 6.515089 12.719898 5.417954 29 C 6.066698 5.267350 7.187956 13.816414 6.113428 30 C 5.836953 5.245097 6.664130 13.699682 6.073682 31 C 4.857174 4.749582 5.331942 12.486019 5.343233 32 H 2.100370 2.150389 6.316509 9.512143 1.081578 33 H 3.231201 2.149868 6.099327 12.167817 3.146228 34 H 3.226164 4.967905 1.880403 8.087026 4.335195 35 H 5.083897 6.090367 3.317868 10.925759 6.120402 36 H 6.843284 8.883955 3.348752 7.721529 8.153161 37 H 6.802074 9.024392 4.065732 5.637402 8.015207 38 H 7.972996 10.212893 5.828347 3.488893 9.013723 39 H 6.562132 8.578071 4.881143 3.491351 7.392940 40 H 5.091970 7.138072 2.510721 5.649224 6.155493 41 H 4.081924 4.318742 4.905995 10.595728 4.391025 42 H 7.004667 5.974151 8.264394 14.814774 6.922430 43 H 6.641745 5.939054 7.426097 14.617252 6.859203 44 H 3.260946 3.970297 4.054740 10.892417 4.124869 45 H 2.521956 4.199697 2.742487 9.135007 3.758378 46 H 5.586615 6.843768 2.960719 9.583050 6.568121 47 H 6.614493 7.835269 3.473848 10.542468 7.681380 48 H 6.030962 6.810600 4.158693 11.273455 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321437 1.554289 0.000000 14 C 4.742511 2.545573 1.562982 0.000000 15 C 5.809509 3.913988 2.553238 1.532983 0.000000 16 C 5.411703 2.952781 2.505894 1.501818 2.481153 17 C 7.159700 4.731855 4.781994 3.914749 4.692558 18 C 6.611856 4.330149 4.227560 3.662338 4.346441 19 C 10.264061 8.881975 8.853048 8.890331 9.230029 20 C 7.309181 5.297188 5.226719 4.916641 5.465135 21 C 8.284114 6.321295 6.463249 6.130115 6.765051 22 C 9.153092 7.397282 7.524150 7.324435 7.873303 23 C 9.153308 7.595888 7.556898 7.515574 7.904617 24 C 8.280308 6.770088 6.534320 6.570254 6.832705 25 C 7.315838 5.579801 5.285388 5.210328 5.525053 26 C 3.187440 2.502643 1.520224 2.534736 3.002051 27 C 3.550030 3.557789 2.529089 3.631866 3.688778 28 C 4.181299 4.690725 3.804159 4.784543 4.699138 29 C 4.497793 5.047842 4.346676 5.135762 5.140020 30 C 4.211051 4.366357 3.844355 4.425837 4.668431 31 C 3.562093 3.092216 2.557152 3.118702 3.626698 32 H 3.130502 4.452243 5.157927 6.592406 7.549272 33 H 1.080677 2.849115 3.520925 4.803418 5.819462 34 H 4.344866 2.658616 1.921397 2.477940 3.055819 35 H 4.869871 2.746769 2.170311 1.093160 2.158534 36 H 8.078789 5.685398 5.840871 4.953358 5.698299 37 H 8.525839 6.466377 6.754347 6.299357 7.053575 38 H 9.985350 8.252275 8.484270 8.258647 8.859302 39 H 8.534961 7.239635 6.881914 7.045986 7.166461 40 H 6.780844 5.113637 4.579095 4.582298 4.737410 41 H 3.848316 3.800564 2.722161 3.875278 3.838653 42 H 5.322082 6.092908 5.430977 6.189668 6.111652 43 H 4.878660 5.049173 4.694440 5.099549 5.381999 44 H 2.732454 1.090612 2.193259 2.814733 4.228690 45 H 3.310803 1.091172 2.181880 2.751035 4.186151 46 H 5.980570 4.209301 2.770956 2.165992 1.092338 47 H 6.773332 4.712570 3.507751 2.172817 1.093009 48 H 5.769066 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726899 6.610663 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717066 3.032461 2.500824 3.717028 1.403043 22 C 5.971976 4.410410 3.771872 2.451319 2.424050 23 C 6.314699 5.206010 4.264237 1.429164 2.797477 24 C 5.531848 4.942727 3.759942 2.451645 2.424511 25 C 4.148156 3.760322 2.481817 3.717762 1.402801 26 C 3.850558 6.217610 5.716914 10.206269 6.707144 27 C 4.869411 7.215878 6.518812 10.425983 7.312503 28 C 6.129791 8.516890 7.878091 11.758723 8.697228 29 C 6.577027 8.976721 8.525327 12.815136 9.497482 30 C 5.864279 8.200386 7.933936 12.645333 9.045847 31 C 4.513291 6.828560 6.574303 11.409047 7.713494 32 H 6.746695 7.906522 7.008212 8.764975 7.076445 33 H 5.678330 7.567076 7.153452 11.179711 8.001357 34 H 2.419866 4.139251 3.115776 7.023863 3.712007 35 H 2.120932 4.271652 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611478 2.941903 37 H 4.824580 2.747115 2.727839 4.584665 2.162945 38 H 6.862843 5.078312 4.648633 2.672354 3.409116 39 H 6.174932 5.882348 4.631279 2.673397 3.409616 40 H 3.765873 4.026440 2.680899 4.594088 2.152632 41 H 4.890204 7.112935 6.240175 9.655019 6.844927 42 H 7.644936 10.048283 9.605402 13.830652 10.570264 43 H 6.509120 8.763074 8.638181 13.544644 9.826014 44 H 3.363237 5.083710 4.955452 9.800542 6.064524 45 H 2.555793 3.869185 3.483068 8.044730 4.413097 46 H 2.756333 4.799401 4.170785 8.520729 5.052552 47 H 2.703538 4.533546 4.422004 9.434072 5.597924 48 H 3.435153 5.727322 5.397952 10.191637 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411285 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969664 9.001917 8.952578 7.852885 6.652459 27 C 8.630702 9.525132 9.274493 8.063476 6.994368 28 C 10.017011 10.909620 10.633867 9.402253 8.360045 29 C 10.782044 11.775761 11.626900 10.449263 9.323747 30 C 10.267631 11.364520 11.379546 10.294614 9.076238 31 C 8.911642 10.035018 10.112535 9.078744 7.825593 32 H 7.833516 8.262569 7.985552 7.236939 6.752312 33 H 9.006980 9.962086 10.018080 9.124958 8.078364 34 H 5.034736 5.924466 5.771271 4.663870 3.474721 35 H 6.797656 8.063945 8.384046 7.524711 6.151397 36 H 2.939954 4.261347 5.278649 5.289692 4.289939 37 H 1.085496 2.135687 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179292 8.957429 8.575013 7.312888 6.347438 42 H 11.860717 12.842038 12.663808 11.466441 10.364391 43 H 11.002222 12.151975 12.249964 11.210255 9.958364 44 H 7.010226 8.165131 8.485537 7.726544 6.498053 45 H 5.332138 6.430328 6.739189 6.041037 4.859656 46 H 6.416948 7.395896 7.258214 6.091605 4.864260 47 H 6.812155 7.961303 8.093348 7.110877 5.799172 48 H 7.819360 8.911871 8.890896 7.766413 6.490085 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518673 5.426540 6.208461 6.996565 7.068780 33 H 3.021496 3.488280 3.856508 3.849256 3.420095 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760897 4.047145 5.008246 5.060979 4.100758 36 H 7.271940 8.291478 9.588158 10.018419 9.197714 37 H 8.273062 9.076008 10.449182 11.099962 10.460624 38 H 9.977516 10.544105 11.929494 12.766810 12.311258 39 H 8.079382 8.103744 9.386913 10.526583 10.514666 40 H 5.842997 6.072449 7.416171 8.426665 8.268067 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972486 4.902081 4.954010 4.025621 45 H 3.453068 4.465906 5.684479 6.107766 5.412152 46 H 3.330310 3.686150 4.787780 5.493317 5.259837 47 H 4.009935 4.749535 5.680958 6.004323 5.435859 48 H 2.665373 3.207367 3.967846 4.285556 3.888858 31 32 33 34 35 31 C 0.000000 32 H 6.379491 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962735 4.917581 0.000000 35 H 2.820977 7.100333 4.723520 3.483239 0.000000 36 H 7.827510 8.709922 8.492838 5.178808 5.218629 37 H 9.080999 8.294962 9.184247 5.563740 6.814679 38 H 10.967094 9.010749 10.799669 6.946782 8.936837 39 H 9.377377 7.290118 9.403120 4.963108 8.061226 40 H 7.075531 6.407429 7.500398 2.706013 5.604031 41 H 3.371138 5.065921 4.067371 3.174849 4.530686 42 H 3.392059 7.756142 4.611522 6.933903 6.070349 43 H 2.137623 7.874491 3.951337 6.553311 4.571483 44 H 2.793321 5.162499 2.691736 3.639879 2.570033 45 H 4.094743 4.608415 3.796238 2.550678 3.053237 46 H 4.261326 7.302310 6.149624 2.621649 3.063677 47 H 4.435079 8.525004 6.747791 3.870366 2.518517 48 H 3.081853 7.766882 5.619686 3.722223 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324983 0.000000 38 H 4.727330 2.463223 0.000000 39 H 6.303575 4.963367 4.306760 0.000000 40 H 4.756585 4.301655 4.962478 2.478374 0.000000 41 H 8.188151 8.735977 9.997428 7.251247 5.383552 42 H 11.086562 12.184499 13.837522 11.501658 9.447751 43 H 9.711808 11.111861 13.067908 11.482219 9.190461 44 H 5.970006 7.012897 8.966463 8.252705 6.073660 45 H 4.768303 5.425382 7.242724 6.626200 4.572130 46 H 5.815608 6.862947 8.427185 6.311223 3.969945 47 H 5.433490 7.012961 8.901654 7.516360 5.117817 48 H 6.732500 8.112562 9.909021 8.020459 5.636365 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950427 4.504914 0.000000 45 H 4.540659 7.163326 6.065249 1.773537 0.000000 46 H 3.524327 6.457579 6.095044 4.759629 4.398000 47 H 4.917451 6.927954 6.017019 4.916236 4.842943 48 H 3.562368 5.190789 4.589616 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328928 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946872859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402930170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000039 -0.000012 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3606 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2837 2431. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000107 -0.000003114 -0.000002092 2 9 -0.000000454 -0.000001478 -0.000001046 3 9 0.000002315 0.000002966 0.000001354 4 8 0.000000589 0.000000946 0.000000061 5 7 -0.000001920 0.000001200 0.000000696 6 7 -0.000002076 0.000001311 0.000001755 7 7 -0.000003146 0.000002452 0.000002144 8 7 0.000000243 -0.000000768 -0.000000645 9 7 -0.000000040 0.000001767 0.000001082 10 6 -0.000002862 0.000002085 0.000002196 11 6 -0.000002360 0.000001180 0.000001378 12 6 -0.000001653 -0.000000815 0.000000114 13 6 0.000000328 0.000000032 -0.000000146 14 6 0.000000751 -0.000001526 -0.000000790 15 6 0.000002457 -0.000000985 -0.000001138 16 6 0.000000414 -0.000001701 -0.000001409 17 6 -0.000000538 -0.000002676 -0.000001786 18 6 0.000000076 -0.000001705 -0.000000949 19 6 0.000000027 0.000001102 0.000000745 20 6 0.000000044 -0.000000855 -0.000000381 21 6 -0.000000795 -0.000001296 -0.000000848 22 6 -0.000000443 -0.000000750 -0.000000326 23 6 -0.000000272 0.000000627 0.000000342 24 6 0.000000709 0.000000923 0.000000507 25 6 0.000000783 0.000000246 0.000000125 26 6 0.000000631 0.000000267 0.000000160 27 6 0.000001394 0.000001479 0.000000526 28 6 0.000001393 0.000001830 0.000001098 29 6 0.000001318 0.000001144 0.000000392 30 6 0.000000640 -0.000000016 -0.000000242 31 6 0.000000037 -0.000000341 -0.000000181 32 1 -0.000003075 0.000003137 0.000002741 33 1 -0.000002274 0.000000799 0.000001170 34 1 0.000000394 0.000000507 0.000000328 35 1 0.000000409 -0.000001950 -0.000001356 36 1 -0.000000698 -0.000003426 -0.000001996 37 1 -0.000001432 -0.000002119 -0.000001082 38 1 -0.000001361 -0.000000985 -0.000000360 39 1 0.000001311 0.000001799 0.000000914 40 1 0.000001299 0.000000600 0.000000097 41 1 0.000001525 0.000002041 0.000000970 42 1 0.000001473 0.000001472 0.000000653 43 1 0.000000227 -0.000000602 -0.000000471 44 1 -0.000001829 -0.000000998 -0.000000288 45 1 -0.000001733 -0.000000617 0.000000068 46 1 0.000002766 -0.000000366 -0.000000921 47 1 0.000002803 -0.000001956 -0.000001950 48 1 0.000002714 -0.000000867 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003426 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000103 Search for a local minimum. Step number 27 out of a maximum of 270 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 27 DE= 7.96D-11 DEPred=-2.73D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00304 0.00352 0.00462 0.00703 Eigenvalues --- 0.00869 0.00989 0.01412 0.01546 0.01649 Eigenvalues --- 0.01805 0.01897 0.02043 0.02063 0.02125 Eigenvalues --- 0.02134 0.02152 0.02170 0.02178 0.02189 Eigenvalues --- 0.02195 0.02202 0.02213 0.02217 0.02229 Eigenvalues --- 0.02230 0.02241 0.02244 0.02285 0.02424 Eigenvalues --- 0.02478 0.02543 0.02679 0.03285 0.04567 Eigenvalues --- 0.04776 0.04873 0.05137 0.05472 0.05546 Eigenvalues --- 0.05639 0.05984 0.06531 0.06682 0.07140 Eigenvalues --- 0.07518 0.08446 0.08467 0.09425 0.12442 Eigenvalues --- 0.14887 0.15594 0.15744 0.15907 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16003 0.16011 Eigenvalues --- 0.16014 0.16078 0.16163 0.16731 0.18133 Eigenvalues --- 0.19158 0.20022 0.20687 0.22021 0.22139 Eigenvalues --- 0.22663 0.22942 0.23377 0.23602 0.23942 Eigenvalues --- 0.24217 0.24678 0.24920 0.24982 0.25013 Eigenvalues --- 0.25090 0.25554 0.25817 0.25853 0.26434 Eigenvalues --- 0.28062 0.29097 0.30103 0.30345 0.30570 Eigenvalues --- 0.31972 0.33324 0.34411 0.34495 0.34529 Eigenvalues --- 0.34655 0.34722 0.34952 0.35034 0.35295 Eigenvalues --- 0.35359 0.35388 0.35408 0.35438 0.35463 Eigenvalues --- 0.35736 0.35914 0.35950 0.36512 0.37072 Eigenvalues --- 0.40233 0.41173 0.41883 0.42191 0.42306 Eigenvalues --- 0.43072 0.43749 0.45367 0.45711 0.46405 Eigenvalues --- 0.46514 0.46928 0.46975 0.47156 0.47440 Eigenvalues --- 0.47765 0.47942 0.49077 0.49934 0.52363 Eigenvalues --- 0.52396 0.53879 0.54164 0.55739 0.59408 Eigenvalues --- 0.63945 0.67514 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.65363054D-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= 2.51604733D-03 Quartic linear search produced a step of -0.88433. Iteration 1 RMS(Cart)= 0.00003924 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 3.28032 -0.00000 -0.00000 0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 -0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 0.00000 2.46416 R14 2.60048 0.00000 -0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 -0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 -0.00000 0.00000 2.04389 R17 2.04218 -0.00000 -0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 0.00000 2.95361 R22 2.87281 0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 -0.00000 -0.00000 -0.00000 2.89692 R24 2.83803 -0.00000 -0.00000 0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 -0.00000 0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 -0.00000 0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 -0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 -0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R37 2.65110 -0.00000 -0.00000 0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 -0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 -0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 0.00000 2.63924 R45 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 -0.00000 0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 -0.00000 0.00000 1.56419 A2 1.85202 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1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 -0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 -0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A25 1.90191 0.00000 -0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 -0.00000 0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 -0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 -0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 0.00000 1.90970 A32 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 -0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 -0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 -0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 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3.14119 D119 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D120 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 -0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.497257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980898 6.702270 2 9 0 -2.021069 10.794852 2.824874 3 9 0 2.456000 9.486246 0.047734 4 8 0 1.048790 8.394538 4.499219 5 7 0 1.085113 11.153082 5.099836 6 7 0 2.101574 10.866822 5.939399 7 7 0 2.715602 12.471332 4.466370 8 7 0 -0.528667 7.361640 6.475028 9 7 0 3.815385 4.272243 11.916713 10 6 0 3.051868 11.684264 5.520904 11 6 0 1.469568 12.101888 4.227244 12 6 0 -0.145201 10.402453 5.142134 13 6 0 -0.085430 9.167045 4.200853 14 6 0 -1.387755 8.319437 4.369448 15 6 0 -1.374616 7.097057 3.444434 16 6 0 -1.518756 7.871977 5.797059 17 6 0 -2.201518 7.295677 8.059294 18 6 0 -0.887687 7.036530 7.763089 19 6 0 3.017358 4.743805 11.213992 20 6 0 0.112752 6.453837 8.663789 21 6 0 -0.089399 6.421211 10.051808 22 6 0 0.857894 5.858336 10.892276 23 6 0 2.035990 5.322358 10.351028 24 6 0 2.253844 5.357326 8.966504 25 6 0 1.297092 5.919461 8.134987 26 6 0 0.058483 9.646032 2.765255 27 6 0 1.199052 9.328123 2.028194 28 6 0 1.343972 9.807271 0.734077 29 6 0 0.385401 10.606022 0.126390 30 6 0 -0.757882 10.929727 0.851252 31 6 0 -0.900400 10.449182 2.143919 32 1 0 4.021032 11.717454 5.999893 33 1 0 0.817801 12.487742 3.456415 34 1 0 0.858017 7.949087 5.349005 35 1 0 -2.243730 8.952916 4.122444 36 1 0 -2.739554 7.102773 8.976848 37 1 0 -0.985804 6.855612 10.483151 38 1 0 0.698111 5.838324 11.965390 39 1 0 3.166905 4.942160 8.552162 40 1 0 1.457188 5.942083 7.062408 41 1 0 1.969914 8.712420 2.474866 42 1 0 0.533516 10.963860 -0.886767 43 1 0 -1.539960 11.550723 0.427235 44 1 0 -0.972771 11.058202 4.869084 45 1 0 -0.281761 10.076403 6.174462 46 1 0 -0.494571 6.482809 3.647963 47 1 0 -2.270155 6.489647 3.598491 48 1 0 -1.344984 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733398 5.428545 0.000000 4 O 4.624298 4.241341 4.794557 0.000000 5 N 5.411589 3.866801 5.493761 2.823407 0.000000 6 N 5.907188 5.167362 6.061626 3.048715 1.349074 7 N 7.601620 5.285939 5.338771 4.404497 2.190333 8 N 2.553900 5.228559 7.398128 2.731130 4.344015 9 N 9.345495 12.620228 13.034815 8.925614 10.063306 10 C 7.189309 5.813289 5.928063 3.984779 2.080283 11 C 6.561158 3.982403 5.028214 3.741052 1.345160 12 C 4.052715 3.007084 5.792978 2.422948 1.441841 13 C 4.016830 2.879196 4.879463 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744765 3.804661 5.649727 2.944304 5.024138 16 C 1.735872 4.198738 7.173513 2.923996 4.246399 17 C 1.715255 6.298884 9.522403 4.944304 5.868553 18 C 2.542001 6.308368 8.758313 4.030754 5.284965 19 C 8.184974 11.505573 12.144594 7.892483 9.066162 20 C 3.980358 7.582251 9.429884 4.688937 5.977470 21 C 4.701046 8.665371 10.768240 6.001728 6.949252 22 C 6.075625 9.886385 11.546418 6.880403 7.851008 23 C 6.760273 10.151400 11.120802 6.682554 7.904210 24 C 6.290454 9.249930 9.830224 5.534750 7.064548 25 C 4.973134 7.935800 8.914520 4.405277 6.053747 26 C 5.253768 2.376527 3.627470 2.356603 2.962336 27 C 6.423372 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575813 29 C 7.846448 3.620577 2.355306 4.944935 5.052132 30 C 6.923783 2.347130 3.613629 4.795718 4.636484 31 C 5.591257 1.356130 4.072672 3.683523 3.629764 32 H 7.980768 6.887592 6.546435 4.704043 3.122217 33 H 6.737329 3.365101 4.828227 4.230262 2.133918 34 H 4.084738 4.770613 5.746293 0.978242 3.221683 35 H 2.857638 2.264066 6.243009 3.360719 4.108190 36 H 2.451637 7.210717 10.602065 6.005778 6.787068 37 H 4.427398 8.674018 11.298857 6.505022 7.192846 38 H 6.777672 10.747564 12.586819 7.899425 8.690929 39 H 7.115920 9.693859 9.668474 5.729892 7.404590 40 H 4.910860 7.321498 7.922396 3.570891 5.580738 41 H 6.562429 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014938 43 H 7.364748 2.559586 4.513732 5.765777 5.374228 44 H 4.113814 2.312375 6.121513 3.364315 2.072953 45 H 3.469341 3.842017 6.736498 2.721300 2.045092 46 H 4.222530 4.647729 5.539689 2.600252 5.139532 47 H 3.519090 4.381246 6.627519 3.931325 5.937970 48 H 4.645653 3.477943 4.927405 3.334112 5.217043 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414903 6.377221 0.000000 9 N 9.063879 11.132933 7.617552 0.000000 10 C 1.321517 1.358158 5.693475 9.819744 0.000000 11 C 2.203699 1.321466 5.613860 11.222037 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465221 13 C 3.270285 4.339884 2.937315 9.935287 4.233387 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702620 6.830599 3.157552 10.329336 6.704324 16 C 4.700654 6.391760 1.303979 8.880388 5.958221 17 C 5.980271 7.992158 2.304926 7.760410 7.300766 18 C 5.189669 7.306786 1.376115 6.856586 6.492220 19 C 8.133347 10.263339 6.471872 1.163200 8.976770 20 C 5.554471 7.784819 2.454832 5.389838 6.772997 21 C 6.440166 8.698800 3.724342 4.831488 7.622098 22 C 7.152809 9.406119 4.867706 3.508834 8.222323 23 C 7.085751 9.284337 5.075383 2.592365 8.052078 24 C 6.288172 8.430511 4.238762 3.509921 7.248390 25 C 5.472127 7.641854 2.858100 4.832865 6.568532 26 C 3.967333 4.235138 4.396090 11.257935 4.550642 27 C 4.298798 4.257275 5.160078 11.410080 4.602538 28 C 5.365816 4.786294 6.515091 12.719896 5.417908 29 C 6.066657 5.267319 7.187958 13.816413 6.113382 30 C 5.836924 5.245066 6.664131 13.699682 6.073646 31 C 4.857153 4.749563 5.331942 12.486020 5.343209 32 H 2.100370 2.150389 6.316536 9.512214 1.081578 33 H 3.231201 2.149868 6.099338 12.167850 3.146228 34 H 3.226171 4.967935 1.880402 8.087026 4.335214 35 H 5.083898 6.090363 3.317868 10.925758 6.120401 36 H 6.843294 8.883950 3.348751 7.721524 8.153169 37 H 6.802014 9.024322 4.065721 5.637403 8.015146 38 H 7.972958 10.212853 5.828340 3.488893 9.013688 39 H 6.562246 8.578216 4.881149 3.491349 7.393086 40 H 5.092096 7.138215 2.510732 5.649224 6.155639 41 H 4.081883 4.318746 4.905997 10.595726 4.390994 42 H 7.004624 5.974115 8.264396 14.814773 6.922379 43 H 6.641719 5.939019 7.426098 14.617253 6.859168 44 H 3.260950 3.970291 4.054733 10.892417 4.124868 45 H 2.521964 4.199696 2.742488 9.135005 3.758382 46 H 5.586611 6.843787 2.960710 9.583034 6.568126 47 H 6.614493 7.835276 3.473848 10.542462 7.681383 48 H 6.030947 6.810600 4.158688 11.273441 6.881571 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411705 2.952777 2.505893 1.501818 2.481154 17 C 7.159689 4.731841 4.781988 3.914749 4.692563 18 C 6.611860 4.330142 4.227556 3.662337 4.346440 19 C 10.264096 8.881978 8.853048 8.890329 9.230019 20 C 7.309197 5.297184 5.226717 4.916640 5.465131 21 C 8.284082 6.321258 6.463226 6.130107 6.765053 22 C 9.153073 7.397252 7.524132 7.324428 7.873302 23 C 9.153338 7.595890 7.556898 7.515572 7.904609 24 C 8.280386 6.770121 6.534340 6.570257 6.832690 25 C 7.315914 5.579838 5.285412 5.210333 5.525037 26 C 3.187444 2.502641 1.520224 2.534738 3.002055 27 C 3.550038 3.557783 2.529089 3.631871 3.688788 28 C 4.181299 4.690719 3.804158 4.784549 4.699151 29 C 4.497781 5.047838 4.346676 5.135766 5.140031 30 C 4.211035 4.366356 3.844355 4.425840 4.668438 31 C 3.562082 3.092217 2.557152 3.118703 3.626701 32 H 3.130502 4.452244 5.157922 6.592409 7.549269 33 H 1.080677 2.849114 3.520943 4.803423 5.819478 34 H 4.344893 2.658617 1.921397 2.477939 3.055813 35 H 4.869865 2.746771 2.170312 1.093160 2.158534 36 H 8.078774 5.685383 5.840866 4.953359 5.698306 37 H 8.525763 6.466309 6.754307 6.299342 7.053581 38 H 9.985303 8.252228 8.484241 8.258637 8.859305 39 H 8.535078 7.239691 6.881949 7.045993 7.166441 40 H 6.780966 5.113707 4.579143 4.582308 4.737384 41 H 3.848333 3.800558 2.722160 3.875283 3.838664 42 H 5.322068 6.092904 5.430977 6.189673 6.111664 43 H 4.878638 5.049173 4.694440 5.099551 5.382005 44 H 2.732445 1.090613 2.193258 2.814726 4.228685 45 H 3.310800 1.091172 2.181881 2.751041 4.186154 46 H 5.980590 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233951 2.815174 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717029 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148158 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206269 6.707142 27 C 4.869414 7.215877 6.518811 10.425982 7.312502 28 C 6.129794 8.516890 7.878091 11.758721 8.697227 29 C 6.577029 8.976720 8.525327 12.815136 9.497482 30 C 5.864280 8.200383 7.933935 12.645333 9.045846 31 C 4.513290 6.828555 6.574300 11.409048 7.713492 32 H 6.746710 7.906541 7.008241 8.765042 7.076486 33 H 5.678328 7.567055 7.153450 11.179741 8.001365 34 H 2.419865 4.139247 3.115773 7.023863 3.712005 35 H 2.120932 4.271652 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824571 2.747126 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409116 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112935 6.240175 9.655017 6.844926 42 H 7.644939 10.048283 9.605401 13.830651 10.570263 43 H 6.509120 8.763071 8.638180 13.544645 9.826013 44 H 3.363223 5.083685 4.955436 9.800540 6.064513 45 H 2.555794 3.869173 3.483060 8.044728 4.413091 46 H 2.756330 4.799403 4.170780 8.520714 5.052543 47 H 2.703542 4.533560 4.422010 9.434066 5.597926 48 H 3.435153 5.727327 5.397950 10.191625 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001899 8.952578 7.852904 6.652481 27 C 8.630680 9.525113 9.274492 8.063496 6.994391 28 C 10.016989 10.909600 10.633865 9.402273 8.360067 29 C 10.782023 11.775742 11.626899 10.449283 9.323768 30 C 10.267611 11.364502 11.379546 10.294633 9.076259 31 C 8.911621 10.035000 10.112535 9.078762 7.825614 32 H 7.833508 8.262574 7.985614 7.237055 6.752422 33 H 9.006943 9.962062 10.018104 9.125028 8.078432 34 H 5.034716 5.924449 5.771271 4.663889 3.474746 35 H 6.797649 8.063939 8.384045 7.524716 6.151403 36 H 2.939964 4.261352 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957409 8.575011 7.312909 6.347462 42 H 11.860696 12.842019 12.663807 11.466460 10.364412 43 H 11.002201 12.151957 12.249964 11.210274 9.958384 44 H 7.010183 8.165096 8.485533 7.726570 6.498081 45 H 5.332096 6.430294 6.739186 6.041067 4.859691 46 H 6.416946 7.395891 7.258201 6.091583 4.864237 47 H 6.812172 7.961316 8.093344 7.110857 5.799151 48 H 7.819358 8.911867 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518647 5.426497 6.208403 6.996508 7.068737 33 H 3.021519 3.488317 3.856540 3.849273 3.420096 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760898 4.047148 5.008249 5.060982 4.100759 36 H 7.271937 8.291477 9.588157 10.018418 9.197712 37 H 8.273023 9.075969 10.449143 11.099923 10.460585 38 H 9.977487 10.544074 11.929462 12.766779 12.311229 39 H 8.079417 8.103782 9.386950 10.526620 10.514700 40 H 5.843042 6.072497 7.416217 8.426708 8.268107 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954013 4.025625 45 H 3.453068 4.465900 5.684472 6.107763 5.412154 46 H 3.330319 3.686167 4.787799 5.493334 5.259849 47 H 4.009938 4.749544 5.680969 6.004332 5.435862 48 H 2.665374 3.207374 3.967856 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379463 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428892 4.962753 4.917612 0.000000 35 H 2.820977 7.100333 4.723511 3.483239 0.000000 36 H 7.827506 8.709940 8.492811 5.178803 5.218630 37 H 9.080960 8.294910 9.184166 5.563705 6.814664 38 H 10.967066 9.010723 10.799617 6.946757 8.936828 39 H 9.377411 7.290282 9.403230 4.963143 8.061236 40 H 7.075570 6.407585 7.500510 2.706071 5.604043 41 H 3.371138 5.065879 4.067414 3.174849 4.530689 42 H 3.392059 7.756079 4.611536 6.933903 6.070353 43 H 2.137623 7.874449 3.951325 6.553312 4.571484 44 H 2.793326 5.162500 2.691722 3.639877 2.570027 45 H 4.094747 4.608422 3.796231 2.550676 3.053247 46 H 4.261333 7.302312 6.149653 2.621642 3.063677 47 H 4.435079 8.525006 6.747799 3.870364 2.518515 48 H 3.081857 7.766866 5.619703 3.722213 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478375 0.000000 41 H 8.188151 8.735939 9.997397 7.251287 5.383604 42 H 11.086562 12.184460 13.837490 11.501694 9.447793 43 H 9.711805 11.111823 13.067880 11.482252 9.190498 44 H 5.969980 7.012823 8.966411 8.252754 6.073718 45 H 4.768290 5.425309 7.242673 6.626251 4.572198 46 H 5.815610 6.862950 8.427185 6.311194 3.969910 47 H 5.433506 7.012990 8.901675 7.516328 5.117776 48 H 6.732508 8.112564 9.909019 8.020439 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540649 7.163323 6.065253 1.773537 0.000000 46 H 3.524345 6.457597 6.095054 4.759625 4.398000 47 H 4.917462 6.927963 6.017021 4.916229 4.842949 48 H 3.562373 5.190802 4.589624 4.422168 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946769687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402826745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000037 0.000010 -0.000017 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.69D-09 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000216 -0.000003179 -0.000002070 2 9 -0.000000538 -0.000001489 -0.000000903 3 9 0.000002210 0.000002972 0.000001441 4 8 0.000000690 0.000000861 0.000000355 5 7 -0.000002051 0.000000758 0.000000938 6 7 -0.000002307 0.000001445 0.000001592 7 7 -0.000002951 0.000002204 0.000002138 8 7 0.000000393 -0.000000956 -0.000000768 9 7 0.000000051 0.000001687 0.000001156 10 6 -0.000002788 0.000002378 0.000002209 11 6 -0.000002371 0.000001315 0.000001317 12 6 -0.000001454 -0.000000383 0.000000107 13 6 0.000000118 -0.000000158 -0.000000094 14 6 0.000000817 -0.000001280 -0.000000968 15 6 0.000002360 -0.000001154 -0.000001294 16 6 0.000000343 -0.000001669 -0.000001255 17 6 -0.000000365 -0.000002675 -0.000001650 18 6 -0.000000031 -0.000001620 -0.000000953 19 6 -0.000000183 0.000001269 0.000000610 20 6 -0.000000010 -0.000000820 -0.000000560 21 6 -0.000000803 -0.000001410 -0.000000655 22 6 -0.000000705 -0.000000665 -0.000000267 23 6 0.000000061 0.000000445 0.000000337 24 6 0.000000740 0.000000926 0.000000560 25 6 0.000000801 0.000000371 0.000000061 26 6 0.000000641 0.000000310 0.000000079 27 6 0.000001220 0.000001439 0.000000658 28 6 0.000001629 0.000001833 0.000000798 29 6 0.000001234 0.000001120 0.000000486 30 6 0.000000524 -0.000000007 -0.000000157 31 6 0.000000266 -0.000000370 -0.000000331 32 1 -0.000003098 0.000003090 0.000002766 33 1 -0.000002303 0.000000822 0.000001112 34 1 0.000000524 0.000000543 0.000000136 35 1 0.000000435 -0.000001961 -0.000001354 36 1 -0.000000782 -0.000003371 -0.000002032 37 1 -0.000001428 -0.000002166 -0.000001093 38 1 -0.000001377 -0.000001002 -0.000000361 39 1 0.000001327 0.000001837 0.000000885 40 1 0.000001325 0.000000619 0.000000111 41 1 0.000001547 0.000002035 0.000000983 42 1 0.000001506 0.000001470 0.000000614 43 1 0.000000243 -0.000000602 -0.000000456 44 1 -0.000001817 -0.000001002 -0.000000202 45 1 -0.000001779 -0.000000734 -0.000000033 46 1 0.000002804 -0.000000343 -0.000000908 47 1 0.000002841 -0.000001890 -0.000001898 48 1 0.000002708 -0.000000841 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000035 Search for a local minimum. Step number 28 out of a maximum of 270 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 28 DE= -7.59D-11 DEPred=-4.50D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00306 0.00334 0.00457 0.00724 Eigenvalues --- 0.00866 0.00977 0.01408 0.01536 0.01649 Eigenvalues --- 0.01805 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02135 0.02153 0.02170 0.02177 0.02185 Eigenvalues --- 0.02195 0.02202 0.02209 0.02217 0.02228 Eigenvalues --- 0.02229 0.02240 0.02244 0.02286 0.02428 Eigenvalues --- 0.02478 0.02544 0.02677 0.03283 0.04566 Eigenvalues --- 0.04776 0.04866 0.05127 0.05476 0.05549 Eigenvalues --- 0.05639 0.05975 0.06534 0.06686 0.07148 Eigenvalues --- 0.07550 0.08441 0.08448 0.09412 0.12473 Eigenvalues --- 0.15058 0.15634 0.15734 0.15907 0.15981 Eigenvalues --- 0.15998 0.16000 0.16003 0.16003 0.16010 Eigenvalues --- 0.16014 0.16075 0.16160 0.16768 0.18070 Eigenvalues --- 0.19145 0.19995 0.20648 0.22019 0.22143 Eigenvalues --- 0.22683 0.22947 0.23369 0.23604 0.23945 Eigenvalues --- 0.24248 0.24684 0.24927 0.24989 0.25001 Eigenvalues --- 0.25086 0.25593 0.25827 0.25853 0.26514 Eigenvalues --- 0.27974 0.29105 0.30113 0.30348 0.30601 Eigenvalues --- 0.31951 0.33342 0.34407 0.34494 0.34530 Eigenvalues --- 0.34657 0.34719 0.34962 0.35020 0.35296 Eigenvalues --- 0.35359 0.35389 0.35415 0.35437 0.35461 Eigenvalues --- 0.35740 0.35914 0.35955 0.36498 0.37096 Eigenvalues --- 0.40077 0.41146 0.41892 0.42219 0.42301 Eigenvalues --- 0.43073 0.43732 0.45365 0.45736 0.46355 Eigenvalues --- 0.46548 0.46936 0.46990 0.47172 0.47455 Eigenvalues --- 0.47768 0.47954 0.49156 0.49868 0.52290 Eigenvalues --- 0.52367 0.53855 0.54167 0.55766 0.59398 Eigenvalues --- 0.64000 0.67535 1.26115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.44204632D-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= 2.54212815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000737 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.844324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980903 6.702272 2 9 0 -2.021072 10.794853 2.824871 3 9 0 2.455998 9.486243 0.047732 4 8 0 1.048789 8.394539 4.499216 5 7 0 1.085113 11.153079 5.099839 6 7 0 2.101567 10.866821 5.939411 7 7 0 2.715610 12.471322 4.466379 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815388 4.272245 11.916711 10 6 0 3.051866 11.684258 5.520919 11 6 0 1.469576 12.101880 4.227246 12 6 0 -0.145203 10.402453 5.142133 13 6 0 -0.085432 9.167046 4.200851 14 6 0 -1.387757 8.319437 4.369447 15 6 0 -1.374620 7.097057 3.444433 16 6 0 -1.518756 7.871977 5.797059 17 6 0 -2.201516 7.295684 8.059296 18 6 0 -0.887686 7.036533 7.763088 19 6 0 3.017361 4.743807 11.213990 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089401 6.421205 10.051807 22 6 0 0.857892 5.858330 10.892275 23 6 0 2.035993 5.322360 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919472 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807269 0.734075 29 6 0 0.385400 10.606020 0.126387 30 6 0 -0.757883 10.929726 0.851249 31 6 0 -0.900401 10.449182 2.143916 32 1 0 4.021027 11.717448 5.999915 33 1 0 0.817816 12.487732 3.456410 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243732 8.952916 4.122445 36 1 0 -2.739550 7.102784 8.976851 37 1 0 -0.985810 6.855598 10.483150 38 1 0 0.698107 5.838312 11.965387 39 1 0 3.166915 4.942177 8.552161 40 1 0 1.457197 5.942099 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963857 -0.886770 43 1 0 -1.539961 11.550723 0.427231 44 1 0 -0.972770 11.058205 4.869080 45 1 0 -0.281767 10.076403 6.174459 46 1 0 -0.494574 6.482809 3.647959 47 1 0 -2.270158 6.489647 3.598492 48 1 0 -1.344991 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866807 5.493765 2.823404 0.000000 6 N 5.907176 5.167367 6.061641 3.048717 1.349074 7 N 7.601613 5.285949 5.338777 4.404490 2.190333 8 N 2.553900 5.228562 7.398126 2.731130 4.344011 9 N 9.345495 12.620231 13.034814 8.925615 10.063300 10 C 7.189298 5.813297 5.928078 3.984777 2.080283 11 C 6.561155 3.982411 5.028212 3.741044 1.345160 12 C 4.052710 3.007086 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744767 3.804662 5.649727 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522402 4.944302 5.868544 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505576 12.144593 7.892484 9.066155 20 C 3.980358 7.582253 9.429882 4.688937 5.977463 21 C 4.701046 8.665377 10.768242 6.001732 6.949252 22 C 6.075625 9.886390 11.546419 6.880406 7.851006 23 C 6.760273 10.151403 11.120801 6.682555 7.904203 24 C 6.290454 9.249930 9.830220 5.534748 7.064536 25 C 4.973135 7.935800 8.914515 4.405274 6.053734 26 C 5.253767 2.376527 3.627470 2.356602 2.962340 27 C 6.423371 3.627006 2.350987 2.645774 3.574698 28 C 7.601943 4.082923 1.345633 4.032274 4.575818 29 C 7.846448 3.620577 2.355305 4.944934 5.052138 30 C 6.923784 2.347130 3.613629 4.795718 4.636491 31 C 5.591257 1.356130 4.072672 3.683523 3.629769 32 H 7.980755 6.887601 6.546455 4.704043 3.122217 33 H 6.737330 3.365109 4.828215 4.230251 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243010 3.360719 4.108190 36 H 2.451637 7.210717 10.602064 6.005777 6.787058 37 H 4.427397 8.674027 11.298861 6.505028 7.192850 38 H 6.777672 10.747571 12.586822 7.899429 8.690930 39 H 7.115921 9.693857 9.668467 5.729888 7.404574 40 H 4.910862 7.321495 7.922388 3.570884 5.580719 41 H 6.562427 4.515194 2.593464 2.246668 3.691908 42 H 8.885291 4.508963 2.598573 5.989637 6.014945 43 H 7.364749 2.559586 4.513732 5.765777 5.374235 44 H 4.113814 2.312376 6.121512 3.364315 2.072953 45 H 3.469332 3.842017 6.736500 2.721302 2.045092 46 H 4.222533 4.647730 5.539686 2.600254 5.139532 47 H 3.519092 4.381248 6.627520 3.931326 5.937970 48 H 4.645653 3.477943 4.927407 3.334116 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377214 0.000000 9 N 9.063869 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203700 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465220 13 C 3.270289 4.339883 2.937315 9.935289 4.233389 14 C 4.596665 5.838250 2.467565 10.020662 5.688423 15 C 5.702623 6.830599 3.157553 10.329339 6.704326 16 C 4.700648 6.391756 1.303979 8.880389 5.958215 17 C 5.980255 7.992147 2.304925 7.760410 7.300751 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133336 10.263323 6.471873 1.163200 8.976754 20 C 5.554458 7.784806 2.454832 5.389838 6.772982 21 C 6.440159 8.698794 3.724343 4.831487 7.622089 22 C 7.152801 9.406111 4.867707 3.508833 8.222312 23 C 7.085739 9.284321 5.075384 2.592364 8.052061 24 C 6.288155 8.430489 4.238761 3.509921 7.248367 25 C 5.472109 7.641832 2.858100 4.832864 6.568509 26 C 3.967342 4.235142 4.396091 11.257936 4.550650 27 C 4.298809 4.257278 5.160077 11.410080 4.602549 28 C 5.365829 4.786300 6.515090 12.719896 5.417922 29 C 6.066670 5.267330 7.187959 13.816413 6.113397 30 C 5.836934 5.245078 6.664132 13.699683 6.073659 31 C 4.857161 4.749571 5.331944 12.486022 5.343218 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231201 2.149868 6.099334 12.167841 3.146228 34 H 3.226168 4.967925 1.880402 8.087028 4.335208 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843276 8.883937 3.348751 7.721524 8.153151 37 H 6.802012 9.024322 4.065724 5.637402 8.015143 38 H 7.972954 10.212848 5.828342 3.488893 9.013681 39 H 6.562227 8.578188 4.881149 3.491349 7.393059 40 H 5.092074 7.138188 2.510731 5.649224 6.155611 41 H 4.081894 4.318744 4.905996 10.595725 4.391003 42 H 7.004637 5.974127 8.264396 14.814773 6.922395 43 H 6.641729 5.939032 7.426100 14.617255 6.859181 44 H 3.260948 3.970292 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742487 9.135008 3.758381 46 H 5.586614 6.843784 2.960712 9.583038 6.568127 47 H 6.614494 7.835276 3.473847 10.542462 7.681383 48 H 6.030954 6.810604 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809518 3.913987 2.553239 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159682 4.731837 4.781987 3.914749 4.692565 18 C 6.611854 4.330140 4.227556 3.662338 4.346441 19 C 10.264086 8.881978 8.853049 8.890329 9.230021 20 C 7.309188 5.297183 5.226717 4.916641 5.465133 21 C 8.284081 6.321262 6.463230 6.130109 6.765054 22 C 9.153070 7.397256 7.524135 7.324430 7.873303 23 C 9.153328 7.595890 7.556899 7.515573 7.904611 24 C 8.280369 6.770116 6.534338 6.570257 6.832693 25 C 7.315897 5.579832 5.285409 5.210333 5.525041 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550036 3.557784 2.529088 3.631871 3.688789 28 C 4.181299 4.690720 3.804158 4.784549 4.699151 29 C 4.497786 5.047839 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562088 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452243 5.157925 6.592408 7.549272 33 H 1.080677 2.849114 3.520938 4.803422 5.819475 34 H 4.344885 2.658616 1.921397 2.477938 3.055815 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685378 5.840864 4.953359 5.698309 37 H 8.525768 6.466318 6.754313 6.299345 7.053581 38 H 9.985303 8.252234 8.484246 8.258639 8.859306 39 H 8.535057 7.239684 6.881946 7.045993 7.166445 40 H 6.780944 5.113697 4.579137 4.582307 4.737389 41 H 3.848327 3.800558 2.722160 3.875282 3.838664 42 H 5.322074 6.092905 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980587 4.209302 2.770959 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425981 7.312502 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513292 6.828556 6.574301 11.409049 7.713493 32 H 6.746703 7.906522 7.008225 8.765021 7.076467 33 H 5.678327 7.567053 7.153446 11.179732 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120931 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611474 2.941900 37 H 4.824573 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174936 5.882342 4.631279 2.673396 3.409616 40 H 3.765878 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763072 8.638181 13.544646 9.826014 44 H 3.363226 5.083685 4.955438 9.800543 6.064516 45 H 2.555790 3.869165 3.483057 8.044730 4.413090 46 H 2.756332 4.799407 4.170783 8.520718 5.052547 47 H 2.703541 4.533561 4.422010 9.434067 5.597926 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969646 9.001902 8.952579 7.852902 6.652478 27 C 8.630682 9.525115 9.274492 8.063493 6.994387 28 C 10.016992 10.909602 10.633865 9.402270 8.360063 29 C 10.782026 11.775744 11.626899 10.449280 9.323765 30 C 10.267615 11.364506 11.379547 10.294632 9.076257 31 C 8.911625 10.035004 10.112536 9.078761 7.825612 32 H 7.833495 8.262558 7.985592 7.237028 6.752395 33 H 9.006945 9.962061 10.018096 9.125013 8.078417 34 H 5.034719 5.924452 5.771272 4.663888 3.474743 35 H 6.797650 8.063940 8.384045 7.524716 6.151402 36 H 2.939961 4.261351 5.278644 5.289683 4.289929 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957410 8.575010 7.312905 6.347457 42 H 11.860699 12.842022 12.663807 11.466457 10.364409 43 H 11.002206 12.151962 12.249966 11.210273 9.958382 44 H 7.010190 8.165102 8.485535 7.726569 6.498078 45 H 5.332101 6.430299 6.739188 6.041064 4.859686 46 H 6.416948 7.395894 7.258204 6.091588 4.864242 47 H 6.812170 7.961314 8.093344 7.110860 5.799155 48 H 7.819360 8.911869 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208421 6.996527 7.068752 33 H 3.021513 3.488306 3.856531 3.849269 3.420098 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100762 36 H 7.271935 8.291475 9.588156 10.018417 9.197712 37 H 8.273029 9.075974 10.449148 11.099929 10.460592 38 H 9.977491 10.544078 11.929466 12.766784 12.311234 39 H 8.079413 8.103776 9.386944 10.526615 10.514696 40 H 5.843036 6.072490 7.416210 8.426702 8.268102 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954012 4.025624 45 H 3.453068 4.465901 5.684474 6.107764 5.412155 46 H 3.330319 3.686165 4.787797 5.493332 5.259847 47 H 4.009940 4.749546 5.680970 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962748 4.917602 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827506 8.709918 8.492807 5.178802 5.218629 37 H 9.080967 8.294902 9.184175 5.563711 6.814666 38 H 10.967072 9.010711 10.799621 6.946761 8.936830 39 H 9.377408 7.290251 9.403209 4.963140 8.061235 40 H 7.075566 6.407556 7.500489 2.706064 5.604041 41 H 3.371138 5.065891 4.067401 3.174848 4.530689 42 H 3.392059 7.756099 4.611533 6.933902 6.070355 43 H 2.137623 7.874464 3.951331 6.553311 4.571487 44 H 2.793325 5.162499 2.691725 3.639877 2.570029 45 H 4.094747 4.608420 3.796233 2.550676 3.053242 46 H 4.261333 7.302314 6.149647 2.621645 3.063677 47 H 4.435081 8.525007 6.747799 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722216 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325004 0.000000 38 H 4.727338 2.463225 0.000000 39 H 6.303563 4.963367 4.306760 0.000000 40 H 4.756571 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735943 9.997400 7.251281 5.383596 42 H 11.086562 12.184466 13.837495 11.501689 9.447787 43 H 9.711806 11.111831 13.067886 11.482249 9.190494 44 H 5.969979 7.012835 8.966420 8.252749 6.073711 45 H 4.768281 5.425318 7.242680 6.626247 4.572189 46 H 5.815615 6.862952 8.427187 6.311200 3.969917 47 H 5.433508 7.012987 8.901672 7.516333 5.117782 48 H 6.732509 8.112565 9.909021 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524344 6.457594 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562376 5.190803 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947431012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403488234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000007 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2931 922. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000195 -0.000003169 -0.000002057 2 9 -0.000000462 -0.000001519 -0.000000833 3 9 0.000002281 0.000002946 0.000001391 4 8 0.000000639 0.000000783 0.000000430 5 7 -0.000002141 0.000000692 0.000001115 6 7 -0.000002359 0.000001442 0.000001384 7 7 -0.000002702 0.000002358 0.000002273 8 7 0.000000326 -0.000000917 -0.000000906 9 7 0.000000004 0.000001716 0.000001114 10 6 -0.000002776 0.000002392 0.000002119 11 6 -0.000002463 0.000001091 0.000001388 12 6 -0.000001515 -0.000000339 0.000000071 13 6 0.000000164 -0.000000063 -0.000000147 14 6 0.000000789 -0.000001308 -0.000000933 15 6 0.000002383 -0.000001006 -0.000001254 16 6 0.000000440 -0.000001660 -0.000001153 17 6 -0.000000502 -0.000002727 -0.000001693 18 6 0.000000036 -0.000001529 -0.000000939 19 6 -0.000000013 0.000001175 0.000000740 20 6 -0.000000013 -0.000000867 -0.000000542 21 6 -0.000000822 -0.000001281 -0.000000649 22 6 -0.000000719 -0.000000690 -0.000000258 23 6 -0.000000007 0.000000475 0.000000341 24 6 0.000000743 0.000000959 0.000000491 25 6 0.000000761 0.000000266 -0.000000013 26 6 0.000000518 0.000000292 0.000000085 27 6 0.000001264 0.000001466 0.000000637 28 6 0.000001529 0.000001865 0.000000870 29 6 0.000001272 0.000001129 0.000000429 30 6 0.000000558 0.000000001 -0.000000142 31 6 0.000000250 -0.000000467 -0.000000315 32 1 -0.000003099 0.000003102 0.000002744 33 1 -0.000002321 0.000000860 0.000001062 34 1 0.000000621 0.000000437 0.000000194 35 1 0.000000400 -0.000001970 -0.000001412 36 1 -0.000000779 -0.000003417 -0.000002025 37 1 -0.000001414 -0.000002165 -0.000001094 38 1 -0.000001386 -0.000000994 -0.000000338 39 1 0.000001343 0.000001827 0.000000879 40 1 0.000001324 0.000000653 0.000000104 41 1 0.000001534 0.000002043 0.000000962 42 1 0.000001496 0.000001473 0.000000618 43 1 0.000000228 -0.000000600 -0.000000451 44 1 -0.000001884 -0.000001021 -0.000000209 45 1 -0.000001730 -0.000000646 -0.000000079 46 1 0.000002825 -0.000000354 -0.000000891 47 1 0.000002852 -0.000001891 -0.000001912 48 1 0.000002722 -0.000000844 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 Search for a local minimum. Step number 29 out of a maximum of 270 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 29 DE= 5.46D-12 DEPred=-2.84D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00305 0.00356 0.00470 0.00729 Eigenvalues --- 0.00870 0.00975 0.01408 0.01539 0.01650 Eigenvalues --- 0.01806 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02134 0.02153 0.02170 0.02178 0.02186 Eigenvalues --- 0.02195 0.02202 0.02210 0.02217 0.02228 Eigenvalues --- 0.02229 0.02239 0.02244 0.02285 0.02425 Eigenvalues --- 0.02479 0.02544 0.02678 0.03279 0.04556 Eigenvalues --- 0.04780 0.04870 0.05123 0.05474 0.05546 Eigenvalues --- 0.05640 0.05979 0.06544 0.06683 0.07142 Eigenvalues --- 0.07521 0.08445 0.08456 0.09415 0.12474 Eigenvalues --- 0.15000 0.15616 0.15709 0.15905 0.15977 Eigenvalues --- 0.15999 0.16000 0.16003 0.16003 0.16010 Eigenvalues --- 0.16014 0.16073 0.16149 0.16747 0.18054 Eigenvalues --- 0.19168 0.19935 0.20634 0.22009 0.22105 Eigenvalues --- 0.22665 0.22948 0.23373 0.23607 0.23950 Eigenvalues --- 0.24240 0.24683 0.24924 0.24987 0.24994 Eigenvalues --- 0.25086 0.25574 0.25819 0.25853 0.26468 Eigenvalues --- 0.27901 0.29148 0.30123 0.30348 0.30647 Eigenvalues --- 0.31935 0.33342 0.34396 0.34491 0.34532 Eigenvalues --- 0.34653 0.34695 0.34959 0.35029 0.35295 Eigenvalues --- 0.35359 0.35389 0.35415 0.35435 0.35460 Eigenvalues --- 0.35740 0.35915 0.35966 0.36491 0.37133 Eigenvalues --- 0.40019 0.41122 0.41910 0.42167 0.42301 Eigenvalues --- 0.43039 0.43717 0.45367 0.45823 0.46313 Eigenvalues --- 0.46537 0.46929 0.46982 0.47163 0.47459 Eigenvalues --- 0.47774 0.47953 0.49187 0.49834 0.52158 Eigenvalues --- 0.52386 0.53911 0.54155 0.55770 0.59364 Eigenvalues --- 0.64086 0.67561 1.26043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.02814319D-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= 2.51121175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000843 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27211 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05279 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58211 0.00000 0.00000 0.00000 0.00000 2.58211 D16 0.53274 0.00000 0.00000 0.00000 0.00000 0.53274 D17 1.47101 0.00000 0.00000 0.00000 0.00000 1.47101 D18 -0.66867 -0.00000 0.00000 0.00000 0.00000 -0.66866 D19 -2.71803 0.00000 0.00000 0.00000 0.00000 -2.71803 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 0.00000 0.00000 -3.13822 D30 0.93567 -0.00000 0.00000 0.00000 0.00000 0.93567 D31 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D32 -1.11152 -0.00000 0.00000 0.00000 0.00000 -1.11152 D33 3.05789 0.00000 0.00000 0.00000 0.00000 3.05789 D34 -1.10238 0.00000 0.00000 0.00000 0.00000 -1.10238 D35 1.01069 -0.00000 0.00000 0.00000 0.00000 1.01069 D36 -1.12689 0.00000 0.00000 0.00000 0.00000 -1.12689 D37 0.99602 0.00000 0.00000 0.00000 0.00000 0.99602 D38 3.10910 -0.00000 0.00000 0.00000 0.00000 3.10910 D39 -1.03738 -0.00000 0.00000 0.00000 0.00000 -1.03738 D40 1.08202 0.00000 0.00000 0.00000 0.00000 1.08202 D41 -3.13518 0.00000 0.00000 0.00000 0.00000 -3.13518 D42 3.13067 -0.00000 0.00000 0.00000 0.00000 3.13067 D43 -1.03311 0.00000 0.00000 0.00000 0.00000 -1.03310 D44 1.03288 0.00000 0.00000 0.00000 0.00000 1.03288 D45 1.03474 -0.00000 0.00000 0.00000 0.00000 1.03475 D46 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D47 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03922 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 -0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33853 -0.00000 0.00000 -0.00000 -0.00000 2.33853 D64 -0.80428 0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00000 -0.00000 -1.81029 D66 1.33009 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-0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 -0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.227588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980900 6.702269 2 9 0 -2.021071 10.794851 2.824873 3 9 0 2.456000 9.486250 0.047734 4 8 0 1.048789 8.394536 4.499216 5 7 0 1.085112 11.153077 5.099840 6 7 0 2.101569 10.866817 5.939407 7 7 0 2.715605 12.471327 4.466381 8 7 0 -0.528668 7.361637 6.475025 9 7 0 3.815388 4.272249 11.916712 10 6 0 3.051865 11.684258 5.520917 11 6 0 1.469571 12.101883 4.227250 12 6 0 -0.145203 10.402450 5.142134 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319434 4.369445 15 6 0 -1.374617 7.097055 3.444430 16 6 0 -1.518757 7.871974 5.797057 17 6 0 -2.201517 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017360 4.743810 11.213991 20 6 0 0.112753 6.453839 8.663788 21 6 0 -0.089395 6.421219 10.051807 22 6 0 0.857899 5.858345 10.892276 23 6 0 2.035992 5.322361 10.351027 24 6 0 2.253843 5.357323 8.966503 25 6 0 1.297091 5.919458 8.134985 26 6 0 0.058482 9.646032 2.765254 27 6 0 1.199051 9.328124 2.028193 28 6 0 1.343972 9.807274 0.734076 29 6 0 0.385401 10.606025 0.126390 30 6 0 -0.757882 10.929729 0.851252 31 6 0 -0.900401 10.449182 2.143918 32 1 0 4.021027 11.717447 5.999909 33 1 0 0.817807 12.487737 3.456418 34 1 0 0.858016 7.949085 5.349002 35 1 0 -2.243731 8.952913 4.122442 36 1 0 -2.739551 7.102782 8.976849 37 1 0 -0.985798 6.855624 10.483150 38 1 0 0.698119 5.838339 11.965389 39 1 0 3.166902 4.942153 8.552160 40 1 0 1.457184 5.942074 7.062405 41 1 0 1.969914 8.712421 2.474865 42 1 0 0.533516 10.963864 -0.886766 43 1 0 -1.539960 11.550725 0.427235 44 1 0 -0.972772 11.058200 4.869083 45 1 0 -0.281766 10.076398 6.174460 46 1 0 -0.494571 6.482808 3.647957 47 1 0 -2.270155 6.489644 3.598488 48 1 0 -1.344987 7.410124 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428545 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411582 3.866804 5.493763 2.823405 0.000000 6 N 5.907178 5.167364 6.061633 3.048715 1.349074 7 N 7.601612 5.285945 5.338775 4.404494 2.190333 8 N 2.553900 5.228559 7.398128 2.731130 4.344012 9 N 9.345494 12.620227 13.034814 8.925613 10.063297 10 C 7.189299 5.813293 5.928071 3.984778 2.080283 11 C 6.561153 3.982408 5.028214 3.741048 1.345160 12 C 4.052709 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744768 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198738 7.173513 2.923996 4.246396 17 C 1.715255 6.298881 9.522402 4.944302 5.868543 18 C 2.542001 6.308366 8.758312 4.030753 5.284957 19 C 8.184973 11.505572 12.144594 7.892482 9.066153 20 C 3.980358 7.582250 9.429884 4.688936 5.977461 21 C 4.701046 8.665368 10.768238 6.001726 6.949239 22 C 6.075625 9.886382 11.546415 6.880401 7.850995 23 C 6.760273 10.151399 11.120802 6.682553 7.904200 24 C 6.290454 9.249931 9.830226 5.534751 7.064544 25 C 4.973134 7.935801 8.914522 4.405279 6.053743 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574697 28 C 7.601943 4.082922 1.345633 4.032275 4.575816 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980757 6.887597 6.546445 4.704042 3.122217 33 H 6.737326 3.365107 4.828222 4.230257 2.133918 34 H 4.084737 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243010 3.360719 4.108189 36 H 2.451637 7.210714 10.602065 6.005776 6.787057 37 H 4.427398 8.674013 11.298853 6.505018 7.192830 38 H 6.777672 10.747560 12.586815 7.899421 8.690913 39 H 7.115920 9.693861 9.668477 5.729895 7.404589 40 H 4.910860 7.321501 7.922401 3.570896 5.580740 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113810 2.312375 6.121512 3.364315 2.072953 45 H 3.469332 3.842016 6.736499 2.721301 2.045092 46 H 4.222534 4.647729 5.539688 2.600252 5.139531 47 H 3.519094 4.381247 6.627522 3.931325 5.937969 48 H 4.645654 3.477943 4.927408 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063867 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693470 9.819728 0.000000 11 C 2.203699 1.321466 5.613856 11.222025 2.086058 12 C 2.428840 3.594595 3.342183 9.957939 3.465221 13 C 3.270286 4.339885 2.937315 9.935286 4.233388 14 C 4.596664 5.838251 2.467564 10.020661 5.688423 15 C 5.702620 6.830600 3.157552 10.329338 6.704325 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980257 7.992147 2.304926 7.760409 7.300752 18 C 5.189658 7.306776 1.376115 6.856585 6.492208 19 C 8.133334 10.263323 6.471872 1.163200 8.976754 20 C 5.554459 7.784807 2.454832 5.389838 6.772983 21 C 6.440148 8.698782 3.724342 4.831487 7.622078 22 C 7.152791 9.406100 4.867706 3.508833 8.222302 23 C 7.085738 9.284322 5.075384 2.592364 8.052062 24 C 6.288165 8.430502 4.238762 3.509920 7.248380 25 C 5.472121 7.641847 2.858101 4.832864 6.568524 26 C 3.967337 4.235142 4.396090 11.257934 4.550647 27 C 4.298803 4.257279 5.160078 11.410079 4.602544 28 C 5.365822 4.786299 6.515091 12.719895 5.417916 29 C 6.066664 5.267326 7.187958 13.816412 6.113390 30 C 5.836929 5.245074 6.664131 13.699681 6.073653 31 C 4.857157 4.749568 5.331942 12.486019 5.343214 32 H 2.100370 2.150388 6.316530 9.512193 1.081578 33 H 3.231201 2.149868 6.099335 12.167840 3.146228 34 H 3.226168 4.967930 1.880403 8.087025 4.335210 35 H 5.083897 6.090364 3.317868 10.925757 6.120401 36 H 6.843278 8.883936 3.348751 7.721524 8.153152 37 H 6.801993 9.024301 4.065721 5.637403 8.015123 38 H 7.972937 10.212830 5.828340 3.488893 9.013663 39 H 6.562245 8.578212 4.881150 3.491349 7.393081 40 H 5.092097 7.138214 2.510733 5.649224 6.155638 41 H 4.081888 4.318746 4.905997 10.595725 4.390999 42 H 7.004630 5.974123 8.264396 14.814772 6.922388 43 H 6.641724 5.939027 7.426098 14.617252 6.859175 44 H 3.260949 3.970291 4.054733 10.892414 4.124868 45 H 2.521963 4.199696 2.742486 9.135003 3.758381 46 H 5.586611 6.843786 2.960712 9.583038 6.568126 47 H 6.614492 7.835277 3.473847 10.542463 7.681383 48 H 6.030950 6.810604 4.158688 11.273444 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411703 2.952775 2.505892 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692567 18 C 6.611853 4.330137 4.227555 3.662337 4.346442 19 C 10.264085 8.881974 8.853047 8.890329 9.230021 20 C 7.309187 5.297180 5.226716 4.916640 5.465134 21 C 8.284068 6.321251 6.463223 6.130106 6.765056 22 C 9.153058 7.397245 7.524129 7.324428 7.873305 23 C 9.153327 7.595886 7.556896 7.515572 7.904611 24 C 8.280380 6.770120 6.534341 6.570258 6.832692 25 C 7.315909 5.579837 5.285413 5.210334 5.525039 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550038 3.557784 2.529089 3.631872 3.688790 28 C 4.181300 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211040 4.366357 3.844355 4.425841 4.668440 31 C 3.562086 3.092217 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157924 6.592408 7.549270 33 H 1.080677 2.849114 3.520942 4.803423 5.819478 34 H 4.344889 2.658617 1.921397 2.477939 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525747 6.466300 6.754302 6.299341 7.053584 38 H 9.985285 8.252219 8.484237 8.258637 8.859308 39 H 8.535075 7.239693 6.881952 7.045995 7.166442 40 H 6.780966 5.113711 4.579147 4.582310 4.737386 41 H 3.848331 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878644 5.049174 4.694440 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531851 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707141 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045845 31 C 4.513290 6.828553 6.574299 11.409046 7.713491 32 H 6.746705 7.906525 7.008227 8.765022 7.076470 33 H 5.678327 7.567049 7.153444 11.179731 8.001358 34 H 2.419865 4.139246 3.115772 7.023862 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081018 2.215177 6.611473 2.941900 37 H 4.824571 2.747126 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240175 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363224 5.083681 4.955434 9.800538 6.064511 45 H 2.555791 3.869163 3.483055 8.044725 4.413087 46 H 2.756332 4.799408 4.170784 8.520718 5.052548 47 H 2.703542 4.533563 4.422012 9.434068 5.597927 48 H 3.435153 5.727330 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001896 8.952577 7.852906 6.652482 27 C 8.630677 9.525110 9.274491 8.063498 6.994393 28 C 10.016987 10.909598 10.633865 9.402275 8.360069 29 C 10.782020 11.775739 11.626898 10.449285 9.323770 30 C 10.267608 11.364499 11.379545 10.294635 9.076260 31 C 8.911618 10.034997 10.112534 9.078764 7.825615 32 H 7.833485 8.262549 7.985594 7.237044 6.752411 33 H 9.006932 9.962050 10.018095 9.125023 8.078428 34 H 5.034713 5.924447 5.771270 4.663890 3.474748 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575011 7.312911 6.347464 42 H 11.860693 12.842016 12.663806 11.466462 10.364414 43 H 11.002198 12.151954 12.249963 11.210275 9.958385 44 H 7.010178 8.165091 8.485530 7.726571 6.498082 45 H 5.332088 6.430287 6.739183 6.041067 4.859691 46 H 6.416951 7.395896 7.258205 6.091587 4.864240 47 H 6.812175 7.961319 8.093345 7.110857 5.799151 48 H 7.819361 8.911870 8.890888 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518652 5.426504 6.208412 6.996518 7.068745 33 H 3.021518 3.488313 3.856537 3.849273 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273018 9.075965 10.449139 11.099918 10.460581 38 H 9.977483 10.544070 11.929458 12.766775 12.311225 39 H 8.079420 8.103785 9.386954 10.526623 10.514703 40 H 5.843046 6.072501 7.416221 8.426712 8.268111 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954012 4.025624 45 H 3.453067 4.465901 5.684473 6.107763 5.412154 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917607 0.000000 35 H 2.820977 7.100333 4.723514 3.483239 0.000000 36 H 7.827504 8.709921 8.492803 5.178802 5.218629 37 H 9.080955 8.294883 9.184153 5.563702 6.814662 38 H 10.967062 9.010693 10.799603 6.946754 8.936827 39 H 9.377413 7.290276 9.403227 4.963145 8.061237 40 H 7.075574 6.407584 7.500511 2.706076 5.604044 41 H 3.371138 5.065885 4.067409 3.174849 4.530689 42 H 3.392059 7.756090 4.611536 6.933903 6.070354 43 H 2.137623 7.874457 3.951330 6.553312 4.571485 44 H 2.793325 5.162500 2.691723 3.639877 2.570028 45 H 4.094746 4.608421 3.796231 2.550676 3.053244 46 H 4.261333 7.302312 6.149651 2.621644 3.063677 47 H 4.435081 8.525006 6.747801 3.870365 2.518516 48 H 3.081859 7.766871 5.619705 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478375 0.000000 41 H 8.188150 8.735935 9.997393 7.251291 5.383609 42 H 11.086561 12.184456 13.837486 11.501698 9.447797 43 H 9.711803 11.111818 13.067875 11.482255 9.190502 44 H 5.969974 7.012815 8.966404 8.252757 6.073722 45 H 4.768279 5.425298 7.242664 6.626254 4.572202 46 H 5.815616 6.862956 8.427190 6.311197 3.969912 47 H 5.433511 7.012994 8.901679 7.516327 5.117774 48 H 6.732511 8.112566 9.909022 8.020442 5.636346 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504919 0.000000 45 H 4.540650 7.163324 6.065253 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759626 4.397999 47 H 4.917463 6.927967 6.017023 4.916230 4.842946 48 H 3.562377 5.190805 4.589625 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949283431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405340526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000012 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3356. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1312. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000320 -0.000003135 -0.000001941 2 9 -0.000000484 -0.000001498 -0.000000921 3 9 0.000002262 0.000002947 0.000001409 4 8 0.000000702 0.000000861 0.000000311 5 7 -0.000002025 0.000000777 0.000000854 6 7 -0.000002284 0.000001476 0.000001642 7 7 -0.000002947 0.000002186 0.000002108 8 7 0.000000555 -0.000001021 -0.000000546 9 7 0.000000019 0.000001707 0.000001126 10 6 -0.000002797 0.000002318 0.000002204 11 6 -0.000002432 0.000001333 0.000001366 12 6 -0.000001401 -0.000000378 0.000000096 13 6 0.000000148 -0.000000122 -0.000000087 14 6 0.000000825 -0.000001314 -0.000001129 15 6 0.000002396 -0.000001080 -0.000001282 16 6 0.000000351 -0.000001712 -0.000001175 17 6 -0.000000305 -0.000002739 -0.000001727 18 6 -0.000000086 -0.000001540 -0.000001040 19 6 0.000000049 0.000001133 0.000000803 20 6 -0.000000058 -0.000000826 -0.000000589 21 6 -0.000000783 -0.000001302 -0.000000720 22 6 -0.000000861 -0.000000629 -0.000000235 23 6 -0.000000004 0.000000482 0.000000307 24 6 0.000000765 0.000000970 0.000000394 25 6 0.000000685 0.000000320 0.000000034 26 6 0.000000599 0.000000293 0.000000085 27 6 0.000001285 0.000001435 0.000000663 28 6 0.000001566 0.000001849 0.000000843 29 6 0.000001233 0.000001130 0.000000463 30 6 0.000000526 -0.000000013 -0.000000119 31 6 0.000000176 -0.000000343 -0.000000340 32 1 -0.000003086 0.000003098 0.000002776 33 1 -0.000002294 0.000000824 0.000001104 34 1 0.000000496 0.000000486 0.000000186 35 1 0.000000371 -0.000001959 -0.000001379 36 1 -0.000000767 -0.000003380 -0.000002089 37 1 -0.000001421 -0.000002203 -0.000001094 38 1 -0.000001384 -0.000001032 -0.000000337 39 1 0.000001366 0.000001843 0.000000887 40 1 0.000001347 0.000000658 0.000000125 41 1 0.000001548 0.000002028 0.000000980 42 1 0.000001501 0.000001468 0.000000614 43 1 0.000000247 -0.000000609 -0.000000450 44 1 -0.000001867 -0.000001003 -0.000000230 45 1 -0.000001772 -0.000000716 0.000000004 46 1 0.000002821 -0.000000351 -0.000000881 47 1 0.000002821 -0.000001891 -0.000001893 48 1 0.000002717 -0.000000828 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000033 Search for a local minimum. Step number 30 out of a maximum of 270 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 30 DE= 1.59D-11 DEPred=-2.23D-12 R=-7.15D+00 Trust test=-7.15D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00305 0.00319 0.00447 0.00738 Eigenvalues --- 0.00865 0.00973 0.01406 0.01545 0.01650 Eigenvalues --- 0.01806 0.01898 0.02044 0.02064 0.02125 Eigenvalues --- 0.02135 0.02152 0.02171 0.02178 0.02186 Eigenvalues --- 0.02195 0.02202 0.02210 0.02217 0.02228 Eigenvalues --- 0.02229 0.02240 0.02244 0.02285 0.02432 Eigenvalues --- 0.02477 0.02544 0.02677 0.03283 0.04558 Eigenvalues --- 0.04779 0.04870 0.05121 0.05484 0.05548 Eigenvalues --- 0.05639 0.05983 0.06550 0.06686 0.07156 Eigenvalues --- 0.07575 0.08445 0.08463 0.09419 0.12481 Eigenvalues --- 0.15021 0.15624 0.15722 0.15907 0.15976 Eigenvalues --- 0.15998 0.16000 0.16003 0.16003 0.16010 Eigenvalues --- 0.16014 0.16073 0.16144 0.16713 0.18088 Eigenvalues --- 0.19194 0.20007 0.20631 0.22019 0.22127 Eigenvalues --- 0.22668 0.22950 0.23374 0.23604 0.23953 Eigenvalues --- 0.24253 0.24692 0.24925 0.24983 0.24992 Eigenvalues --- 0.25086 0.25585 0.25815 0.25856 0.26478 Eigenvalues --- 0.27972 0.29153 0.30136 0.30355 0.30641 Eigenvalues --- 0.32040 0.33348 0.34410 0.34489 0.34539 Eigenvalues --- 0.34659 0.34719 0.34958 0.35039 0.35296 Eigenvalues --- 0.35359 0.35388 0.35413 0.35434 0.35459 Eigenvalues --- 0.35744 0.35917 0.35971 0.36508 0.37155 Eigenvalues --- 0.40152 0.41127 0.41890 0.42142 0.42302 Eigenvalues --- 0.43060 0.43793 0.45367 0.45829 0.46373 Eigenvalues --- 0.46556 0.46942 0.46985 0.47152 0.47456 Eigenvalues --- 0.47789 0.47946 0.49258 0.49785 0.52149 Eigenvalues --- 0.52399 0.53960 0.54146 0.55779 0.59389 Eigenvalues --- 0.64021 0.67590 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.80034404D-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= 2.54774371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001801 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 -0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 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0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.639430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980902 6.702272 2 9 0 -2.021071 10.794857 2.824872 3 9 0 2.455992 9.486234 0.047728 4 8 0 1.048788 8.394541 4.499217 5 7 0 1.085117 11.153079 5.099839 6 7 0 2.101567 10.866822 5.939415 7 7 0 2.715620 12.471313 4.466377 8 7 0 -0.528667 7.361643 6.475028 9 7 0 3.815389 4.272248 11.916711 10 6 0 3.051870 11.684254 5.520922 11 6 0 1.469585 12.101875 4.227242 12 6 0 -0.145201 10.402457 5.142132 13 6 0 -0.085433 9.167048 4.200852 14 6 0 -1.387757 8.319441 4.369449 15 6 0 -1.374622 7.097060 3.444434 16 6 0 -1.518757 7.871980 5.797060 17 6 0 -2.201517 7.295681 8.059296 18 6 0 -0.887687 7.036533 7.763089 19 6 0 3.017362 4.743810 11.213990 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089409 6.421189 10.051806 22 6 0 0.857885 5.858315 10.892274 23 6 0 2.035994 5.322362 10.351027 24 6 0 2.253859 5.357355 8.966506 25 6 0 1.297105 5.919489 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328120 2.028190 28 6 0 1.343966 9.807264 0.734072 29 6 0 0.385396 10.606016 0.126384 30 6 0 -0.757885 10.929725 0.851247 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021030 11.717442 5.999920 33 1 0 0.817828 12.487725 3.456403 34 1 0 0.858015 7.949091 5.349003 35 1 0 -2.243732 8.952920 4.122447 36 1 0 -2.739553 7.102780 8.976850 37 1 0 -0.985824 6.855569 10.483148 38 1 0 0.698093 5.838284 11.965385 39 1 0 3.166929 4.942209 8.552164 40 1 0 1.457210 5.942128 7.062412 41 1 0 1.969908 8.712415 2.474862 42 1 0 0.533510 10.963851 -0.886773 43 1 0 -1.539962 11.550722 0.427230 44 1 0 -0.972767 11.058210 4.869079 45 1 0 -0.281767 10.076407 6.174459 46 1 0 -0.494576 6.482813 3.647959 47 1 0 -2.270159 6.489650 3.598495 48 1 0 -1.344995 7.410128 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866808 5.493769 2.823402 0.000000 6 N 5.907178 5.167369 6.061651 3.048719 1.349074 7 N 7.601618 5.285952 5.338779 4.404484 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344010 9 N 9.345495 12.620231 13.034814 8.925615 10.063298 10 C 7.189300 5.813299 5.928087 3.984775 2.080283 11 C 6.561161 3.982414 5.028212 3.741038 1.345160 12 C 4.052715 3.007085 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744764 3.804662 5.649722 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246396 17 C 1.715255 6.298888 9.522401 4.944304 5.868548 18 C 2.542001 6.308371 8.758311 4.030755 5.284960 19 C 8.184974 11.505576 12.144593 7.892484 9.066154 20 C 3.980358 7.582255 9.429882 4.688938 5.977463 21 C 4.701045 8.665383 10.768247 6.001738 6.949264 22 C 6.075625 9.886395 11.546424 6.880412 7.851016 23 C 6.760274 10.151404 11.120801 6.682556 7.904202 24 C 6.290455 9.249926 9.830214 5.534742 7.064523 25 C 4.973135 7.935795 8.914509 4.405268 6.053720 26 C 5.253768 2.376527 3.627470 2.356602 2.962342 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082923 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052142 30 C 6.923785 2.347130 3.613629 4.795718 4.636494 31 C 5.591259 1.356130 4.072672 3.683523 3.629771 32 H 7.980756 6.887603 6.546467 4.704041 3.122217 33 H 6.737338 3.365113 4.828208 4.230244 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221676 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210720 10.602063 6.005778 6.787063 37 H 4.427397 8.674038 11.298871 6.505038 7.192872 38 H 6.777671 10.747579 12.586830 7.899437 8.690946 39 H 7.115922 9.693850 9.668456 5.729878 7.404553 40 H 4.910863 7.321486 7.922376 3.570869 5.580694 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014949 43 H 7.364750 2.559586 4.513732 5.765777 5.374238 44 H 4.113821 2.312375 6.121513 3.364315 2.072954 45 H 3.469337 3.842016 6.736502 2.721302 2.045092 46 H 4.222531 4.647729 5.539680 2.600253 5.139530 47 H 3.519087 4.381249 6.627516 3.931325 5.937969 48 H 4.645650 3.477942 4.927404 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414894 6.377210 0.000000 9 N 9.063865 11.132908 7.617552 0.000000 10 C 1.321517 1.358158 5.693463 9.819720 0.000000 11 C 2.203700 1.321466 5.613853 11.222022 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270291 4.339881 2.937316 9.935289 4.233389 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980257 7.992151 2.304925 7.760410 7.300752 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133333 10.263315 6.471873 1.163200 8.976746 20 C 5.554457 7.784803 2.454832 5.389839 6.772979 21 C 6.440169 8.698805 3.724344 4.831487 7.622099 22 C 7.152810 9.406119 4.867708 3.508834 8.222320 23 C 7.085736 9.284315 5.075384 2.592364 8.052055 24 C 6.288140 8.430468 4.238760 3.509921 7.248346 25 C 5.472093 7.641812 2.858098 4.832865 6.568489 26 C 3.967347 4.235142 4.396091 11.257936 4.550653 27 C 4.298817 4.257278 5.160077 11.410081 4.602554 28 C 5.365839 4.786303 6.515090 12.719896 5.417930 29 C 6.066679 5.267334 7.187958 13.816413 6.113405 30 C 5.836940 5.245083 6.664132 13.699684 6.073665 31 C 4.857165 4.749574 5.331944 12.486022 5.343223 32 H 2.100370 2.150389 6.316522 9.512183 1.081578 33 H 3.231202 2.149868 6.099333 12.167837 3.146228 34 H 3.226168 4.967919 1.880402 8.087028 4.335205 35 H 5.083897 6.090365 3.317868 10.925758 6.120402 36 H 6.843278 8.883942 3.348751 7.721526 8.153154 37 H 6.802032 9.024346 4.065726 5.637402 8.015165 38 H 7.972970 10.212865 5.828343 3.488893 9.013697 39 H 6.562202 8.578156 4.881147 3.491350 7.393027 40 H 5.092045 7.138154 2.510727 5.649224 6.155578 41 H 4.081903 4.318742 4.905995 10.595725 4.391008 42 H 7.004646 5.974133 8.264396 14.814773 6.922404 43 H 6.641734 5.939038 7.426100 14.617255 6.859188 44 H 3.260947 3.970294 4.054738 10.892421 4.124868 45 H 2.521960 4.199696 2.742488 9.135010 3.758380 46 H 5.586614 6.843778 2.960714 9.583040 6.568124 47 H 6.614494 7.835273 3.473846 10.542461 7.681382 48 H 6.030957 6.810602 4.158690 11.273446 6.881579 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159687 4.731842 4.781989 3.914749 4.692563 18 C 6.611855 4.330143 4.227558 3.662338 4.346441 19 C 10.264082 8.881979 8.853050 8.890330 9.230022 20 C 7.309188 5.297186 5.226718 4.916641 5.465133 21 C 8.284093 6.321274 6.463237 6.130110 6.765052 22 C 9.153079 7.397265 7.524141 7.324431 7.873302 23 C 9.153325 7.595891 7.556899 7.515573 7.904611 24 C 8.280354 6.770109 6.534334 6.570256 6.832695 25 C 7.315881 5.579824 5.285403 5.210331 5.525043 26 C 3.187443 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557785 2.529089 3.631870 3.688786 28 C 4.181299 4.690722 3.804158 4.784548 4.699147 29 C 4.497788 5.047840 4.346676 5.135766 5.140028 30 C 4.211045 4.366358 3.844356 4.425841 4.668437 31 C 3.562089 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803421 5.819471 34 H 4.344880 2.658616 1.921397 2.477938 3.055815 35 H 4.869869 2.746770 2.170312 1.093160 2.158534 36 H 8.078772 5.685383 5.840866 4.953358 5.698306 37 H 8.525791 6.466337 6.754324 6.299349 7.053579 38 H 9.985320 8.252248 8.484254 8.258642 8.859304 39 H 8.535030 7.239671 6.881937 7.045990 7.166448 40 H 6.780915 5.113680 4.579125 4.582304 4.737394 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322076 6.092907 5.430977 6.189672 6.111660 43 H 4.878651 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209302 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466857 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206270 6.707143 27 C 4.869412 7.215876 6.518811 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577029 8.976721 8.525327 12.815136 9.497482 30 C 5.864281 8.200385 7.933937 12.645334 9.045848 31 C 4.513292 6.828557 6.574303 11.409050 7.713494 32 H 6.746700 7.906522 7.008222 8.765012 7.076463 33 H 5.678328 7.567059 7.153448 11.179729 8.001360 34 H 2.419864 4.139247 3.115774 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026434 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509122 8.763073 8.638182 13.544647 9.826015 44 H 3.363229 5.083692 4.955443 9.800544 6.064519 45 H 2.555791 3.869171 3.483061 8.044732 4.413094 46 H 2.756332 4.799405 4.170784 8.520720 5.052547 47 H 2.703540 4.533557 4.422008 9.434066 5.597924 48 H 3.435153 5.727326 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952579 7.852897 6.652473 27 C 8.630688 9.525120 9.274492 8.063488 6.994381 28 C 10.016998 10.909608 10.633865 9.402264 8.360058 29 C 10.782032 11.775750 11.626900 10.449275 9.323759 30 C 10.267621 11.364512 11.379548 10.294627 9.076251 31 C 8.911632 10.035009 10.112537 9.078757 7.825607 32 H 7.833504 8.262565 7.985584 7.237005 6.752373 33 H 9.006957 9.962071 10.018094 9.124999 8.078403 34 H 5.034725 5.924457 5.771273 4.663883 3.474737 35 H 6.797652 8.063942 8.384046 7.524714 6.151400 36 H 2.939959 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957416 8.575010 7.312899 6.347451 42 H 11.860705 12.842027 12.663807 11.466452 10.364403 43 H 11.002212 12.151967 12.249967 11.210268 9.958377 44 H 7.010202 8.165113 8.485538 7.726563 6.498072 45 H 5.332114 6.430310 6.739190 6.041058 4.859679 46 H 6.416947 7.395893 7.258206 6.091592 4.864246 47 H 6.812164 7.961309 8.093343 7.110863 5.799158 48 H 7.819359 8.911869 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518661 5.426518 6.208431 6.996537 7.068759 33 H 3.021509 3.488299 3.856525 3.849266 3.420098 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273039 9.075984 10.449159 11.099940 10.460603 38 H 9.977500 10.544086 11.929474 12.766792 12.311243 39 H 8.079404 8.103766 9.386934 10.526605 10.514687 40 H 5.843025 6.072477 7.416197 8.426690 8.268091 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954012 4.025625 45 H 3.453068 4.465903 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680967 6.004331 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379479 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962744 4.917596 0.000000 35 H 2.820979 7.100333 4.723517 3.483238 0.000000 36 H 7.827508 8.709919 8.492816 5.178803 5.218628 37 H 9.080978 8.294922 9.184198 5.563720 6.814671 38 H 10.967080 9.010726 10.799638 6.946768 8.936832 39 H 9.377399 7.290215 9.403185 4.963131 8.061232 40 H 7.075556 6.407520 7.500463 2.706049 5.604037 41 H 3.371138 5.065898 4.067392 3.174847 4.530688 42 H 3.392059 7.756110 4.611530 6.933901 6.070354 43 H 2.137623 7.874472 3.951334 6.553311 4.571487 44 H 2.793325 5.162499 2.691728 3.639877 2.570030 45 H 4.094747 4.608419 3.796234 2.550677 3.053241 46 H 4.261330 7.302312 6.149640 2.621645 3.063677 47 H 4.435081 8.525005 6.747797 3.870364 2.518516 48 H 3.081857 7.766876 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735953 9.997408 7.251270 5.383582 42 H 11.086562 12.184477 13.837503 11.501679 9.447776 43 H 9.711807 11.111842 13.067894 11.482240 9.190484 44 H 5.969986 7.012855 8.966435 8.252737 6.073696 45 H 4.768287 5.425339 7.242695 6.626234 4.572172 46 H 5.815613 6.862950 8.427185 6.311205 3.969924 47 H 5.433503 7.012978 8.901665 7.516338 5.117791 48 H 6.732507 8.112564 9.909020 8.020446 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540653 7.163326 6.065253 1.773537 0.000000 46 H 3.524338 6.457589 6.095050 4.759628 4.398000 47 H 4.917459 6.927963 6.017023 4.916233 4.842945 48 H 3.562375 5.190799 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946659329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402716608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000023 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2951 2745. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000115 -0.000003175 -0.000002050 2 9 -0.000000368 -0.000001566 -0.000000895 3 9 0.000002303 0.000002949 0.000001370 4 8 0.000000651 0.000000815 0.000000410 5 7 -0.000002149 0.000000918 0.000001017 6 7 -0.000002245 0.000001306 0.000001392 7 7 -0.000002946 0.000002450 0.000002238 8 7 0.000000372 -0.000000920 -0.000000879 9 7 -0.000000005 0.000001729 0.000001109 10 6 -0.000002794 0.000002326 0.000002208 11 6 -0.000002294 0.000001029 0.000001319 12 6 -0.000001545 -0.000000431 0.000000102 13 6 0.000000229 -0.000000075 -0.000000163 14 6 0.000000762 -0.000001306 -0.000000946 15 6 0.000002409 -0.000001032 -0.000001218 16 6 0.000000316 -0.000001622 -0.000001262 17 6 -0.000000594 -0.000002700 -0.000001739 18 6 -0.000000002 -0.000001531 -0.000000956 19 6 -0.000000113 0.000001218 0.000000645 20 6 0.000000018 -0.000000867 -0.000000458 21 6 -0.000000793 -0.000001329 -0.000000590 22 6 -0.000000564 -0.000000729 -0.000000306 23 6 -0.000000059 0.000000507 0.000000372 24 6 0.000000730 0.000000924 0.000000589 25 6 0.000000875 0.000000222 0.000000012 26 6 0.000000479 0.000000368 0.000000042 27 6 0.000001303 0.000001460 0.000000624 28 6 0.000001542 0.000001836 0.000000929 29 6 0.000001236 0.000001160 0.000000407 30 6 0.000000572 -0.000000025 -0.000000127 31 6 0.000000127 -0.000000389 -0.000000216 32 1 -0.000003078 0.000003114 0.000002748 33 1 -0.000002298 0.000000819 0.000001105 34 1 0.000000597 0.000000443 0.000000251 35 1 0.000000396 -0.000001953 -0.000001388 36 1 -0.000000743 -0.000003414 -0.000002008 37 1 -0.000001423 -0.000002133 -0.000001101 38 1 -0.000001378 -0.000000981 -0.000000372 39 1 0.000001310 0.000001826 0.000000887 40 1 0.000001302 0.000000636 0.000000086 41 1 0.000001530 0.000002043 0.000000961 42 1 0.000001502 0.000001474 0.000000612 43 1 0.000000237 -0.000000602 -0.000000458 44 1 -0.000001899 -0.000001021 -0.000000261 45 1 -0.000001755 -0.000000665 -0.000000022 46 1 0.000002799 -0.000000359 -0.000000906 47 1 0.000002841 -0.000001901 -0.000001921 48 1 0.000002720 -0.000000849 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000051 Search for a local minimum. Step number 31 out of a maximum of 270 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 31 DE= 4.09D-12 DEPred=-6.64D-12 R=-6.16D-01 Trust test=-6.16D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00305 0.00360 0.00487 0.00715 Eigenvalues --- 0.00872 0.00976 0.01420 0.01540 0.01651 Eigenvalues --- 0.01806 0.01898 0.02044 0.02064 0.02124 Eigenvalues --- 0.02134 0.02152 0.02170 0.02178 0.02188 Eigenvalues --- 0.02195 0.02202 0.02213 0.02217 0.02229 Eigenvalues --- 0.02230 0.02239 0.02244 0.02285 0.02428 Eigenvalues --- 0.02480 0.02548 0.02690 0.03277 0.04554 Eigenvalues --- 0.04783 0.04876 0.05124 0.05474 0.05544 Eigenvalues --- 0.05640 0.05986 0.06560 0.06679 0.07150 Eigenvalues --- 0.07493 0.08441 0.08453 0.09407 0.12461 Eigenvalues --- 0.14926 0.15609 0.15699 0.15901 0.15974 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16014 0.16072 0.16134 0.16712 0.18082 Eigenvalues --- 0.19184 0.19956 0.20709 0.22008 0.22111 Eigenvalues --- 0.22681 0.22951 0.23373 0.23606 0.23945 Eigenvalues --- 0.24239 0.24688 0.24918 0.24982 0.24989 Eigenvalues --- 0.25086 0.25560 0.25813 0.25859 0.26464 Eigenvalues --- 0.27928 0.29152 0.30142 0.30336 0.30629 Eigenvalues --- 0.31958 0.33346 0.34397 0.34487 0.34534 Eigenvalues --- 0.34659 0.34707 0.34959 0.35036 0.35297 Eigenvalues --- 0.35359 0.35388 0.35417 0.35431 0.35460 Eigenvalues --- 0.35741 0.35916 0.35969 0.36495 0.37188 Eigenvalues --- 0.39991 0.41127 0.42008 0.42098 0.42309 Eigenvalues --- 0.43024 0.43713 0.45367 0.45823 0.46332 Eigenvalues --- 0.46546 0.46937 0.46989 0.47140 0.47453 Eigenvalues --- 0.47809 0.47940 0.49202 0.49741 0.52134 Eigenvalues --- 0.52386 0.53971 0.54151 0.55769 0.59360 Eigenvalues --- 0.63989 0.67574 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.07427822D-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= 2.46313847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.397954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021072 10.794847 2.824872 3 9 0 2.456004 9.486255 0.047736 4 8 0 1.048791 8.394537 4.499217 5 7 0 1.085109 11.153078 5.099840 6 7 0 2.101566 10.866820 5.939406 7 7 0 2.715598 12.471334 4.466383 8 7 0 -0.528667 7.361634 6.475024 9 7 0 3.815385 4.272241 11.916711 10 6 0 3.051860 11.684266 5.520918 11 6 0 1.469566 12.101885 4.227250 12 6 0 -0.145204 10.402449 5.142133 13 6 0 -0.085431 9.167042 4.200851 14 6 0 -1.387755 8.319432 4.369444 15 6 0 -1.374614 7.097052 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017358 4.743804 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089390 6.421227 10.051808 22 6 0 0.857903 5.858351 10.892276 23 6 0 2.035991 5.322357 10.351026 24 6 0 2.253838 5.357310 8.966501 25 6 0 1.297086 5.919447 8.134984 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028193 28 6 0 1.343975 9.807276 0.734077 29 6 0 0.385403 10.606026 0.126390 30 6 0 -0.757882 10.929728 0.851251 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021022 11.717458 5.999911 33 1 0 0.817801 12.487738 3.456417 34 1 0 0.858017 7.949085 5.349003 35 1 0 -2.243730 8.952910 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985789 6.855640 10.483152 38 1 0 0.698127 5.838352 11.965391 39 1 0 3.166892 4.942132 8.552157 40 1 0 1.457176 5.942057 7.062403 41 1 0 1.969916 8.712424 2.474866 42 1 0 0.533518 10.963866 -0.886766 43 1 0 -1.539960 11.550723 0.427234 44 1 0 -0.972774 11.058198 4.869082 45 1 0 -0.281768 10.076397 6.174460 46 1 0 -0.494568 6.482806 3.647958 47 1 0 -2.270152 6.489641 3.598488 48 1 0 -1.344984 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889047 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624295 4.241341 4.794558 0.000000 5 N 5.411575 3.866804 5.493761 2.823405 0.000000 6 N 5.907172 5.167364 6.061631 3.048716 1.349074 7 N 7.601605 5.285944 5.338775 4.404497 2.190333 8 N 2.553900 5.228559 7.398129 2.731131 4.344014 9 N 9.345494 12.620228 13.034816 8.925613 10.063302 10 C 7.189293 5.813292 5.928070 3.984781 2.080283 11 C 6.561146 3.982407 5.028212 3.741049 1.345160 12 C 4.052702 3.007084 5.792977 2.422948 1.441841 13 C 4.016825 2.879196 4.879463 1.404367 2.474406 14 C 2.853564 2.985711 5.900264 2.441155 3.831199 15 C 3.744771 3.804661 5.649731 2.944305 5.024139 16 C 1.735872 4.198737 7.173514 2.923996 4.246396 17 C 1.715255 6.298878 9.522403 4.944301 5.868537 18 C 2.542001 6.308365 8.758313 4.030752 5.284956 19 C 8.184973 11.505572 12.144595 7.892482 9.066158 20 C 3.980358 7.582249 9.429884 4.688936 5.977462 21 C 4.701046 8.665365 10.768235 6.001723 6.949234 22 C 6.075626 9.886379 11.546414 6.880398 7.850992 23 C 6.760273 10.151399 11.120803 6.682554 7.904204 24 C 6.290453 9.249933 9.830230 5.534755 7.064554 25 C 4.973134 7.935804 8.914526 4.405283 6.053753 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923780 2.347130 3.613629 4.795718 4.636486 31 C 5.591252 1.356130 4.072672 3.683523 3.629766 32 H 7.980752 6.887596 6.546445 4.704046 3.122217 33 H 6.737318 3.365105 4.828221 4.230258 2.133918 34 H 4.084736 4.770613 5.746293 0.978242 3.221681 35 H 2.857636 2.264065 6.243010 3.360719 4.108189 36 H 2.451637 7.210710 10.602064 6.005774 6.787049 37 H 4.427398 8.674008 11.298848 6.505013 7.192819 38 H 6.777673 10.747556 12.586812 7.899417 8.690907 39 H 7.115920 9.693866 9.668485 5.729902 7.404605 40 H 4.910859 7.321506 7.922408 3.570905 5.580755 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885288 4.508963 2.598573 5.989638 6.014940 43 H 7.364744 2.559586 4.513732 5.765777 5.374230 44 H 4.113802 2.312375 6.121511 3.364315 2.072953 45 H 3.469324 3.842017 6.736498 2.721301 2.045092 46 H 4.222537 4.647729 5.539692 2.600253 5.139532 47 H 3.519100 4.381247 6.627524 3.931325 5.937970 48 H 4.645657 3.477943 4.927411 3.334115 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377219 0.000000 9 N 9.063874 11.132926 7.617551 0.000000 10 C 1.321517 1.358158 5.693473 9.819737 0.000000 11 C 2.203699 1.321466 5.613858 11.222032 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465221 13 C 3.270287 4.339886 2.937315 9.935287 4.233389 14 C 4.596665 5.838252 2.467564 10.020661 5.688425 15 C 5.702621 6.830602 3.157551 10.329336 6.704327 16 C 4.700649 6.391757 1.303979 8.880388 5.958218 17 C 5.980252 7.992141 2.304926 7.760409 7.300747 18 C 5.189657 7.306776 1.376115 6.856585 6.492208 19 C 8.133341 10.263332 6.471872 1.163200 8.976763 20 C 5.554461 7.784809 2.454832 5.389838 6.772986 21 C 6.440143 8.698777 3.724341 4.831487 7.622073 22 C 7.152788 9.406098 4.867705 3.508833 8.222300 23 C 7.085743 9.284329 5.075384 2.592364 8.052069 24 C 6.288179 8.430517 4.238763 3.509920 7.248396 25 C 5.472133 7.641860 2.858101 4.832864 6.568539 26 C 3.967337 4.235142 4.396091 11.257935 4.550647 27 C 4.298802 4.257279 5.160079 11.410081 4.602544 28 C 5.365820 4.786298 6.515092 12.719896 5.417915 29 C 6.066662 5.267325 7.187959 13.816413 6.113389 30 C 5.836928 5.245072 6.664132 13.699682 6.073652 31 C 4.857156 4.749567 5.331943 12.486020 5.343214 32 H 2.100370 2.150389 6.316534 9.512206 1.081578 33 H 3.231201 2.149868 6.099336 12.167845 3.146228 34 H 3.226170 4.967933 1.880403 8.087026 4.335214 35 H 5.083897 6.090363 3.317868 10.925758 6.120401 36 H 6.843271 8.883928 3.348751 7.721523 8.153145 37 H 6.801981 9.024289 4.065720 5.637403 8.015111 38 H 7.972931 10.212823 5.828339 3.488892 9.013656 39 H 6.562264 8.578234 4.881151 3.491349 7.393106 40 H 5.092117 7.138235 2.510734 5.649224 6.155660 41 H 4.081887 4.318748 4.905998 10.595726 4.391000 42 H 7.004628 5.974121 8.264397 14.814773 6.922386 43 H 6.641723 5.939025 7.426098 14.617253 6.859173 44 H 3.260949 3.970290 4.054734 10.892417 4.124868 45 H 2.521963 4.199696 2.742487 9.135005 3.758382 46 H 5.586612 6.843789 2.960710 9.583035 6.568129 47 H 6.614493 7.835278 3.473845 10.542459 7.681385 48 H 6.030951 6.810606 4.158687 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731829 4.781984 3.914749 4.692569 18 C 6.611852 4.330135 4.227554 3.662337 4.346442 19 C 10.264091 8.881976 8.853047 8.890328 9.230019 20 C 7.309188 5.297180 5.226715 4.916640 5.465133 21 C 8.284063 6.321246 6.463220 6.130106 6.765056 22 C 9.153056 7.397242 7.524127 7.324427 7.873304 23 C 9.153332 7.595888 7.556897 7.515572 7.904609 24 C 8.280391 6.770127 6.534345 6.570258 6.832688 25 C 7.315919 5.579844 5.285416 5.210334 5.525036 26 C 3.187445 2.502641 1.520224 2.534738 3.002057 27 C 3.550037 3.557783 2.529089 3.631872 3.688792 28 C 4.181298 4.690719 3.804158 4.784550 4.699154 29 C 4.497783 5.047838 4.346676 5.135768 5.140034 30 C 4.211038 4.366356 3.844355 4.425841 4.668441 31 C 3.562085 3.092217 2.557153 3.118703 3.626703 32 H 3.130502 4.452244 5.157925 6.592410 7.549273 33 H 1.080677 2.849114 3.520941 4.803422 5.819478 34 H 4.344891 2.658617 1.921397 2.477939 3.055814 35 H 4.869865 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525735 6.466290 6.754297 6.299340 7.053585 38 H 9.985279 8.252213 8.484233 8.258636 8.859308 39 H 8.535093 7.239703 6.881957 7.045996 7.166438 40 H 6.780983 5.113722 4.579154 4.582311 4.737381 41 H 3.848331 3.800558 2.722160 3.875284 3.838667 42 H 5.322070 6.092904 5.430977 6.189674 6.111667 43 H 4.878642 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090612 2.193258 2.814726 4.228686 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980590 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451318 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531851 4.942721 3.759941 2.451644 2.424510 25 C 4.148160 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206268 6.707141 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697227 29 C 6.577030 8.976718 8.525326 12.815135 9.497481 30 C 5.864280 8.200380 7.933933 12.645332 9.045845 31 C 4.513290 6.828551 6.574298 11.409047 7.713491 32 H 6.746706 7.906520 7.008228 8.765033 7.076474 33 H 5.678325 7.567043 7.153442 11.179736 8.001358 34 H 2.419865 4.139244 3.115771 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765880 4.026428 2.680897 4.594088 2.152631 41 H 4.890209 7.112934 6.240175 9.655017 6.844926 42 H 7.644940 10.048281 9.605401 13.830651 10.570263 43 H 6.509119 8.763067 8.638178 13.544644 9.826012 44 H 3.363222 5.083674 4.955432 9.800540 6.064510 45 H 2.555789 3.869157 3.483052 8.044727 4.413086 46 H 2.756332 4.799411 4.170784 8.520715 5.052546 47 H 2.703542 4.533568 4.422012 9.434064 5.597927 48 H 3.435154 5.727332 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001894 8.952578 7.852909 6.652486 27 C 8.630675 9.525108 9.274492 8.063502 6.994397 28 C 10.016984 10.909596 10.633865 9.402279 8.360073 29 C 10.782017 11.775737 11.626899 10.449288 9.323774 30 C 10.267605 11.364497 11.379546 10.294638 9.076263 31 C 8.911615 10.034995 10.112534 9.078767 7.825618 32 H 7.833481 8.262547 7.985603 7.237062 6.752428 33 H 9.006927 9.962047 10.018099 9.125033 8.078436 34 H 5.034711 5.924445 5.771270 4.663894 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151405 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957405 8.575012 7.312915 6.347468 42 H 11.860691 12.842014 12.663807 11.466466 10.364418 43 H 11.002196 12.151952 12.249964 11.210278 9.958388 44 H 7.010173 8.165087 8.485532 7.726577 6.498087 45 H 5.332083 6.430284 6.739184 6.041074 4.859698 46 H 6.416951 7.395895 7.258202 6.091582 4.864236 47 H 6.812177 7.961319 8.093343 7.110852 5.799147 48 H 7.819361 8.911869 8.890886 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208412 6.996517 7.068744 33 H 3.021517 3.488312 3.856535 3.849270 3.420097 34 H 3.192905 3.611902 4.998656 5.878638 5.632507 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271933 8.291475 9.588156 10.018415 9.197708 37 H 8.273013 9.075960 10.449134 11.099913 10.460575 38 H 9.977479 10.544067 11.929454 12.766771 12.311221 39 H 8.079426 8.103792 9.386960 10.526629 10.514709 40 H 5.843053 6.072509 7.416228 8.426718 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453067 4.465901 5.684473 6.107763 5.412154 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665378 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379468 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962753 4.917608 0.000000 35 H 2.820977 7.100333 4.723512 3.483239 0.000000 36 H 7.827501 8.709915 8.492795 5.178800 5.218629 37 H 9.080950 8.294870 9.184142 5.563697 6.814661 38 H 10.967058 9.010686 10.799596 6.946751 8.936826 39 H 9.377419 7.290304 9.403242 4.963151 8.061238 40 H 7.075580 6.407609 7.500525 2.706084 5.604045 41 H 3.371138 5.065887 4.067408 3.174850 4.530690 42 H 3.392059 7.756088 4.611533 6.933903 6.070353 43 H 2.137623 7.874456 3.951327 6.553312 4.571484 44 H 2.793324 5.162499 2.691722 3.639877 2.570026 45 H 4.094746 4.608421 3.796231 2.550676 3.053245 46 H 4.261334 7.302316 6.149651 2.621643 3.063677 47 H 4.435081 8.525009 6.747800 3.870364 2.518516 48 H 3.081860 7.766874 5.619704 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735931 9.997390 7.251298 5.383617 42 H 11.086560 12.184450 13.837482 11.501704 9.447804 43 H 9.711800 11.111813 13.067872 11.482260 9.190508 44 H 5.969966 7.012805 8.966398 8.252766 6.073731 45 H 4.768271 5.425288 7.242658 6.626264 4.572213 46 H 5.815619 6.862957 8.427190 6.311191 3.969906 47 H 5.433516 7.012998 8.901681 7.516320 5.117766 48 H 6.732514 8.112567 9.909022 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504919 0.000000 45 H 4.540650 7.163323 6.065253 1.773537 0.000000 46 H 3.524348 6.457599 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017024 4.916229 4.842946 48 H 3.562378 5.190807 4.589627 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949364506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405421562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000375 -0.000003138 -0.000001936 2 9 -0.000000500 -0.000001475 -0.000000918 3 9 0.000002287 0.000002936 0.000001390 4 8 0.000000679 0.000000828 0.000000313 5 7 -0.000002048 0.000000579 0.000000868 6 7 -0.000002404 0.000001693 0.000001664 7 7 -0.000002710 0.000002192 0.000002093 8 7 0.000000426 -0.000000987 -0.000000648 9 7 0.000000010 0.000001713 0.000001117 10 6 -0.000002768 0.000002251 0.000002137 11 6 -0.000002581 0.000001347 0.000001560 12 6 -0.000001363 -0.000000366 0.000000041 13 6 0.000000052 -0.000000075 -0.000000102 14 6 0.000000835 -0.000001318 -0.000001110 15 6 0.000002398 -0.000001034 -0.000001258 16 6 0.000000556 -0.000001742 -0.000001098 17 6 -0.000000337 -0.000002754 -0.000001708 18 6 0.000000009 -0.000001511 -0.000001063 19 6 0.000000081 0.000001116 0.000000832 20 6 -0.000000065 -0.000000848 -0.000000593 21 6 -0.000000809 -0.000001272 -0.000000769 22 6 -0.000000892 -0.000000631 -0.000000225 23 6 0.000000032 0.000000460 0.000000329 24 6 0.000000768 0.000000988 0.000000369 25 6 0.000000625 0.000000342 0.000000008 26 6 0.000000617 0.000000221 0.000000108 27 6 0.000001259 0.000001437 0.000000692 28 6 0.000001496 0.000001885 0.000000865 29 6 0.000001278 0.000001115 0.000000447 30 6 0.000000541 -0.000000009 -0.000000124 31 6 0.000000205 -0.000000392 -0.000000336 32 1 -0.000003087 0.000003099 0.000002754 33 1 -0.000002319 0.000000875 0.000001057 34 1 0.000000533 0.000000461 0.000000159 35 1 0.000000374 -0.000001988 -0.000001379 36 1 -0.000000787 -0.000003392 -0.000002071 37 1 -0.000001415 -0.000002210 -0.000001088 38 1 -0.000001389 -0.000001029 -0.000000316 39 1 0.000001376 0.000001841 0.000000882 40 1 0.000001352 0.000000667 0.000000135 41 1 0.000001548 0.000002025 0.000000977 42 1 0.000001494 0.000001467 0.000000622 43 1 0.000000238 -0.000000604 -0.000000454 44 1 -0.000001859 -0.000000995 -0.000000204 45 1 -0.000001738 -0.000000690 -0.000000045 46 1 0.000002823 -0.000000350 -0.000000880 47 1 0.000002829 -0.000001892 -0.000001898 48 1 0.000002722 -0.000000835 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000045 Search for a local minimum. Step number 32 out of a maximum of 270 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 32 DE= -4.55D-13 DEPred=-1.40D-11 R= 3.25D-02 Trust test= 3.25D-02 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00305 0.00317 0.00448 0.00738 Eigenvalues --- 0.00865 0.00971 0.01409 0.01546 0.01652 Eigenvalues --- 0.01806 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02153 0.02171 0.02178 0.02187 Eigenvalues --- 0.02196 0.02203 0.02212 0.02217 0.02228 Eigenvalues --- 0.02231 0.02240 0.02244 0.02286 0.02436 Eigenvalues --- 0.02478 0.02547 0.02703 0.03282 0.04556 Eigenvalues --- 0.04782 0.04874 0.05122 0.05486 0.05547 Eigenvalues --- 0.05639 0.05986 0.06556 0.06685 0.07142 Eigenvalues --- 0.07597 0.08443 0.08464 0.09424 0.12486 Eigenvalues --- 0.15033 0.15634 0.15719 0.15903 0.15973 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16014 0.16071 0.16136 0.16732 0.18093 Eigenvalues --- 0.19197 0.20002 0.20637 0.22016 0.22135 Eigenvalues --- 0.22667 0.22955 0.23377 0.23601 0.23954 Eigenvalues --- 0.24258 0.24694 0.24925 0.24976 0.24994 Eigenvalues --- 0.25086 0.25593 0.25818 0.25860 0.26502 Eigenvalues --- 0.27937 0.29153 0.30150 0.30357 0.30621 Eigenvalues --- 0.32144 0.33361 0.34406 0.34486 0.34539 Eigenvalues --- 0.34660 0.34712 0.34959 0.35051 0.35295 Eigenvalues --- 0.35359 0.35389 0.35409 0.35432 0.35458 Eigenvalues --- 0.35751 0.35917 0.35972 0.36510 0.37192 Eigenvalues --- 0.40133 0.41114 0.41916 0.42166 0.42302 Eigenvalues --- 0.43070 0.43792 0.45368 0.45869 0.46370 Eigenvalues --- 0.46547 0.46939 0.46980 0.47140 0.47450 Eigenvalues --- 0.47820 0.47936 0.49307 0.49714 0.52170 Eigenvalues --- 0.52389 0.53943 0.54153 0.55799 0.59376 Eigenvalues --- 0.64060 0.67610 1.25963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.44606464D-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= 2.55852367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.317857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980901 6.702272 2 9 0 -2.021071 10.794858 2.824871 3 9 0 2.455991 9.486233 0.047728 4 8 0 1.048787 8.394542 4.499216 5 7 0 1.085117 11.153078 5.099841 6 7 0 2.101565 10.866821 5.939419 7 7 0 2.715624 12.471308 4.466378 8 7 0 -0.528668 7.361643 6.475028 9 7 0 3.815391 4.272253 11.916711 10 6 0 3.051871 11.684250 5.520926 11 6 0 1.469588 12.101873 4.227244 12 6 0 -0.145202 10.402457 5.142132 13 6 0 -0.085434 9.167049 4.200851 14 6 0 -1.387758 8.319441 4.369448 15 6 0 -1.374622 7.097061 3.444434 16 6 0 -1.518757 7.871980 5.797060 17 6 0 -2.201518 7.295680 8.059295 18 6 0 -0.887687 7.036533 7.763089 19 6 0 3.017363 4.743813 11.213990 20 6 0 0.112753 6.453841 8.663788 21 6 0 -0.089410 6.421189 10.051806 22 6 0 0.857885 5.858315 10.892273 23 6 0 2.035995 5.322364 10.351027 24 6 0 2.253860 5.357358 8.966506 25 6 0 1.297106 5.919492 8.134988 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199045 9.328119 2.028190 28 6 0 1.343965 9.807263 0.734072 29 6 0 0.385396 10.606016 0.126384 30 6 0 -0.757885 10.929726 0.851247 31 6 0 -0.900403 10.449184 2.143915 32 1 0 4.021030 11.717437 5.999924 33 1 0 0.817832 12.487724 3.456403 34 1 0 0.858014 7.949091 5.349002 35 1 0 -2.243733 8.952920 4.122447 36 1 0 -2.739554 7.102778 8.976849 37 1 0 -0.985826 6.855567 10.483148 38 1 0 0.698093 5.838284 11.965384 39 1 0 3.166931 4.942213 8.552164 40 1 0 1.457212 5.942131 7.062411 41 1 0 1.969906 8.712414 2.474862 42 1 0 0.533509 10.963850 -0.886774 43 1 0 -1.539962 11.550723 0.427230 44 1 0 -0.972767 11.058211 4.869079 45 1 0 -0.281768 10.076407 6.174459 46 1 0 -0.494575 6.482814 3.647958 47 1 0 -2.270159 6.489650 3.598495 48 1 0 -1.344996 7.410129 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889059 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794555 0.000000 5 N 5.411587 3.866809 5.493770 2.823401 0.000000 6 N 5.907176 5.167370 6.061655 3.048719 1.349074 7 N 7.601618 5.285954 5.338778 4.404480 2.190333 8 N 2.553900 5.228563 7.398125 2.731131 4.344009 9 N 9.345495 12.620231 13.034812 8.925614 10.063293 10 C 7.189300 5.813301 5.928089 3.984773 2.080283 11 C 6.561162 3.982416 5.028212 3.741036 1.345160 12 C 4.052716 3.007085 5.792981 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985715 5.900261 2.441154 3.831199 15 C 3.744764 3.804663 5.649721 2.944305 5.024138 16 C 1.735873 4.198743 7.173510 2.923996 4.246396 17 C 1.715255 6.298889 9.522401 4.944304 5.868548 18 C 2.542001 6.308372 8.758310 4.030755 5.284959 19 C 8.184974 11.505576 12.144591 7.892483 9.066149 20 C 3.980358 7.582255 9.429881 4.688938 5.977461 21 C 4.701045 8.665384 10.768246 6.001738 6.949262 22 C 6.075625 9.886395 11.546423 6.880411 7.851014 23 C 6.760274 10.151404 11.120799 6.682555 7.904198 24 C 6.290455 9.249926 9.830212 5.534741 7.064519 25 C 4.973136 7.935795 8.914507 4.405267 6.053717 26 C 5.253769 2.376527 3.627470 2.356602 2.962343 27 C 6.423371 3.627006 2.350987 2.645773 3.574702 28 C 7.601943 4.082923 1.345633 4.032273 4.575824 29 C 7.846449 3.620577 2.355305 4.944933 5.052144 30 C 6.923786 2.347130 3.613629 4.795717 4.636496 31 C 5.591260 1.356130 4.072672 3.683523 3.629773 32 H 7.980755 6.887605 6.546469 4.704039 3.122217 33 H 6.737340 3.365115 4.828207 4.230241 2.133919 34 H 4.084738 4.770614 5.746290 0.978242 3.221675 35 H 2.857637 2.264071 6.243009 3.360719 4.108191 36 H 2.451636 7.210721 10.602063 6.005778 6.787063 37 H 4.427397 8.674039 11.298871 6.505039 7.192871 38 H 6.777671 10.747580 12.586829 7.899437 8.690944 39 H 7.115922 9.693849 9.668453 5.729877 7.404548 40 H 4.910863 7.321486 7.922373 3.570868 5.580690 41 H 6.562426 4.515194 2.593464 2.246667 3.691911 42 H 8.885291 4.508963 2.598573 5.989637 6.014951 43 H 7.364752 2.559586 4.513732 5.765776 5.374240 44 H 4.113823 2.312376 6.121513 3.364315 2.072954 45 H 3.469337 3.842015 6.736502 2.721302 2.045092 46 H 4.222531 4.647729 5.539677 2.600252 5.139529 47 H 3.519087 4.381251 6.627514 3.931325 5.937969 48 H 4.645650 3.477943 4.927402 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377207 0.000000 9 N 9.063859 11.132899 7.617552 0.000000 10 C 1.321517 1.358158 5.693461 9.819711 0.000000 11 C 2.203699 1.321466 5.613852 11.222016 2.086058 12 C 2.428839 3.594595 3.342186 9.957943 3.465220 13 C 3.270291 4.339880 2.937316 9.935288 4.233388 14 C 4.596665 5.838248 2.467565 10.020662 5.688422 15 C 5.702624 6.830594 3.157553 10.329339 6.704324 16 C 4.700646 6.391754 1.303979 8.880389 5.958212 17 C 5.980254 7.992150 2.304925 7.760410 7.300750 18 C 5.189654 7.306773 1.376115 6.856586 6.492202 19 C 8.133327 10.263307 6.471872 1.163200 8.976738 20 C 5.554453 7.784799 2.454832 5.389838 6.772974 21 C 6.440166 8.698802 3.724344 4.831487 7.622095 22 C 7.152806 9.406115 4.867708 3.508833 8.222315 23 C 7.085731 9.284308 5.075384 2.592364 8.052048 24 C 6.288134 8.430460 4.238760 3.509921 7.248338 25 C 5.472088 7.641806 2.858097 4.832865 6.568482 26 C 3.967349 4.235142 4.396091 11.257935 4.550654 27 C 4.298821 4.257277 5.160076 11.410079 4.602556 28 C 5.365842 4.786303 6.515089 12.719894 5.417932 29 C 6.066682 5.267336 7.187958 13.816411 6.113408 30 C 5.836943 5.245085 6.664133 13.699682 6.073668 31 C 4.857168 4.749576 5.331944 12.486021 5.343225 32 H 2.100370 2.150389 6.316519 9.512172 1.081578 33 H 3.231201 2.149868 6.099333 12.167832 3.146228 34 H 3.226168 4.967916 1.880402 8.087027 4.335202 35 H 5.083898 6.090366 3.317868 10.925758 6.120402 36 H 6.843276 8.883941 3.348752 7.721526 8.153152 37 H 6.802030 9.024344 4.065727 5.637402 8.015162 38 H 7.972965 10.212861 5.828343 3.488893 9.013692 39 H 6.562196 8.578146 4.881146 3.491350 7.393017 40 H 5.092040 7.138147 2.510727 5.649224 6.155570 41 H 4.081906 4.318740 4.905994 10.595723 4.391008 42 H 7.004650 5.974135 8.264396 14.814771 6.922408 43 H 6.641737 5.939041 7.426100 14.617254 6.859190 44 H 3.260947 3.970295 4.054739 10.892419 4.124868 45 H 2.521959 4.199696 2.742488 9.135009 3.758379 46 H 5.586614 6.843774 2.960713 9.583040 6.568121 47 H 6.614493 7.835272 3.473846 10.542461 7.681380 48 H 6.030958 6.810601 4.158690 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809515 3.913988 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159687 4.731843 4.781989 3.914749 4.692563 18 C 6.611854 4.330144 4.227557 3.662338 4.346441 19 C 10.264076 8.881977 8.853049 8.890329 9.230022 20 C 7.309185 5.297185 5.226718 4.916641 5.465133 21 C 8.284091 6.321274 6.463237 6.130111 6.765052 22 C 9.153076 7.397265 7.524140 7.324431 7.873302 23 C 9.153320 7.595890 7.556899 7.515573 7.904611 24 C 8.280348 6.770108 6.534333 6.570255 6.832695 25 C 7.315877 5.579823 5.285402 5.210331 5.525043 26 C 3.187444 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557786 2.529088 3.631869 3.688784 28 C 4.181300 4.690722 3.804158 4.784547 4.699146 29 C 4.497790 5.047841 4.346676 5.135766 5.140027 30 C 4.211048 4.366359 3.844356 4.425841 4.668437 31 C 3.562091 3.092219 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592406 7.549269 33 H 1.080677 2.849115 3.520934 4.803422 5.819472 34 H 4.344878 2.658617 1.921397 2.477938 3.055814 35 H 4.869870 2.746770 2.170312 1.093160 2.158534 36 H 8.078772 5.685384 5.840866 4.953358 5.698306 37 H 8.525791 6.466338 6.754325 6.299349 7.053579 38 H 9.985318 8.252248 8.484254 8.258642 8.859304 39 H 8.535024 7.239669 6.881935 7.045990 7.166448 40 H 6.780910 5.113678 4.579124 4.582303 4.737394 41 H 3.848323 3.800560 2.722160 3.875280 3.838659 42 H 5.322078 6.092907 5.430977 6.189672 6.111660 43 H 4.878654 5.049176 4.694441 5.099553 5.382004 44 H 2.732450 1.090612 2.193259 2.814731 4.228689 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980579 4.209301 2.770957 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869412 7.215876 6.518810 10.425980 7.312501 28 C 6.129792 8.516889 7.878090 11.758719 8.697226 29 C 6.577029 8.976721 8.525327 12.815134 9.497482 30 C 5.864282 8.200385 7.933937 12.645333 9.045848 31 C 4.513292 6.828558 6.574303 11.409049 7.713494 32 H 6.746698 7.906519 7.008218 8.765001 7.076457 33 H 5.678329 7.567061 7.153448 11.179724 8.001359 34 H 2.419864 4.139247 3.115774 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026434 2.680898 4.594088 2.152632 41 H 4.890205 7.112932 6.240173 9.655014 6.844923 42 H 7.644939 10.048283 9.605402 13.830649 10.570263 43 H 6.509122 8.763074 8.638183 13.544645 9.826015 44 H 3.363231 5.083694 4.955444 9.800543 6.064519 45 H 2.555791 3.869171 3.483061 8.044731 4.413093 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533556 4.422007 9.434066 5.597924 48 H 3.435153 5.727326 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952578 7.852896 6.652471 27 C 8.630688 9.525119 9.274490 8.063486 6.994380 28 C 10.016997 10.909607 10.633864 9.402262 8.360056 29 C 10.782032 11.775749 11.626899 10.449274 9.323758 30 C 10.267621 11.364511 11.379547 10.294626 9.076251 31 C 8.911632 10.035009 10.112536 9.078756 7.825606 32 H 7.833498 8.262558 7.985575 7.236995 6.752365 33 H 9.006957 9.962069 10.018090 9.124995 8.078400 34 H 5.034725 5.924457 5.771272 4.663882 3.474736 35 H 6.797652 8.063942 8.384045 7.524714 6.151400 36 H 2.939959 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957414 8.575009 7.312897 6.347449 42 H 11.860705 12.842027 12.663806 11.466450 10.364402 43 H 11.002213 12.151967 12.249966 11.210267 9.958377 44 H 7.010203 8.165113 8.485537 7.726562 6.498071 45 H 5.332114 6.430309 6.739189 6.041056 4.859678 46 H 6.416947 7.395893 7.258206 6.091592 4.864246 47 H 6.812163 7.961309 8.093343 7.110863 5.799158 48 H 7.819359 8.911869 8.890889 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518662 5.426519 6.208433 6.996540 7.068762 33 H 3.021509 3.488298 3.856524 3.849267 3.420100 34 H 3.192904 3.611899 4.998654 5.878636 5.632505 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271937 8.291475 9.588156 10.018418 9.197714 37 H 8.273040 9.075984 10.449159 11.099940 10.460604 38 H 9.977499 10.544086 11.929474 12.766792 12.311243 39 H 8.079402 8.103763 9.386931 10.526602 10.514685 40 H 5.843023 6.072475 7.416195 8.426689 8.268090 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465903 5.684475 6.107765 5.412155 46 H 3.330314 3.686158 4.787790 5.493326 5.259843 47 H 4.009938 4.749541 5.680966 6.004331 5.435864 48 H 2.665375 3.207374 3.967855 4.285565 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379481 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962741 4.917595 0.000000 35 H 2.820980 7.100333 4.723519 3.483238 0.000000 36 H 7.827508 8.709916 8.492818 5.178804 5.218629 37 H 9.080979 8.294919 9.184199 5.563721 6.814671 38 H 10.967080 9.010719 10.799637 6.946768 8.936832 39 H 9.377397 7.290203 9.403179 4.963130 8.061231 40 H 7.075554 6.407511 7.500459 2.706048 5.604037 41 H 3.371138 5.065899 4.067390 3.174846 4.530688 42 H 3.392059 7.756114 4.611531 6.933901 6.070354 43 H 2.137623 7.874475 3.951336 6.553311 4.571488 44 H 2.793326 5.162500 2.691730 3.639878 2.570032 45 H 4.094747 4.608418 3.796235 2.550677 3.053241 46 H 4.261330 7.302308 6.149638 2.621644 3.063677 47 H 4.435081 8.525003 6.747798 3.870363 2.518516 48 H 3.081857 7.766875 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735953 9.997407 7.251267 5.383579 42 H 11.086563 12.184477 13.837503 11.501676 9.447774 43 H 9.711808 11.111842 13.067894 11.482238 9.190483 44 H 5.969988 7.012856 8.966435 8.252735 6.073695 45 H 4.768287 5.425339 7.242695 6.626232 4.572171 46 H 5.815613 6.862950 8.427185 6.311205 3.969924 47 H 5.433502 7.012977 8.901665 7.516338 5.117791 48 H 6.732507 8.112564 9.909020 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540653 7.163326 6.065253 1.773537 0.000000 46 H 3.524336 6.457588 6.095049 4.759628 4.397999 47 H 4.917457 6.927962 6.017024 4.916234 4.842944 48 H 3.562373 5.190799 4.589622 4.422171 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947259205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403316510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000024 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 5.16D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000015 -0.000003171 -0.000002079 2 9 -0.000000355 -0.000001591 -0.000000881 3 9 0.000002303 0.000002954 0.000001373 4 8 0.000000676 0.000000807 0.000000431 5 7 -0.000002282 0.000001254 0.000001102 6 7 -0.000002024 0.000001024 0.000001349 7 7 -0.000003142 0.000002535 0.000002440 8 7 0.000000397 -0.000000837 -0.000000904 9 7 -0.000000080 0.000001776 0.000001044 10 6 -0.000002817 0.000002398 0.000002164 11 6 -0.000002072 0.000000838 0.000000995 12 6 -0.000001635 -0.000000525 0.000000147 13 6 0.000000286 -0.000000051 -0.000000192 14 6 0.000000752 -0.000001320 -0.000000861 15 6 0.000002423 -0.000001039 -0.000001211 16 6 0.000000189 -0.000001613 -0.000001374 17 6 -0.000000584 -0.000002666 -0.000001775 18 6 -0.000000059 -0.000001639 -0.000000792 19 6 0.000000261 0.000000990 0.000000970 20 6 0.000000039 -0.000000858 -0.000000447 21 6 -0.000000808 -0.000001308 -0.000000671 22 6 -0.000000713 -0.000000646 -0.000000254 23 6 -0.000000237 0.000000609 0.000000244 24 6 0.000000748 0.000000927 0.000000384 25 6 0.000000828 0.000000241 0.000000037 26 6 0.000000463 0.000000416 0.000000058 27 6 0.000001351 0.000001470 0.000000567 28 6 0.000001533 0.000001821 0.000000957 29 6 0.000001239 0.000001160 0.000000401 30 6 0.000000580 -0.000000024 -0.000000156 31 6 0.000000095 -0.000000355 -0.000000187 32 1 -0.000003107 0.000003119 0.000002762 33 1 -0.000002301 0.000000791 0.000001129 34 1 0.000000581 0.000000452 0.000000291 35 1 0.000000396 -0.000001928 -0.000001393 36 1 -0.000000716 -0.000003410 -0.000002018 37 1 -0.000001417 -0.000002134 -0.000001096 38 1 -0.000001354 -0.000000996 -0.000000335 39 1 0.000001345 0.000001798 0.000000904 40 1 0.000001308 0.000000623 0.000000076 41 1 0.000001527 0.000002048 0.000000954 42 1 0.000001497 0.000001475 0.000000616 43 1 0.000000238 -0.000000605 -0.000000459 44 1 -0.000001902 -0.000001010 -0.000000301 45 1 -0.000001773 -0.000000677 0.000000024 46 1 0.000002788 -0.000000365 -0.000000914 47 1 0.000002830 -0.000001909 -0.000001924 48 1 0.000002719 -0.000000848 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000076 Search for a local minimum. Step number 33 out of a maximum of 270 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 33 DE= 2.96D-11 DEPred=-1.32D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00304 0.00365 0.00495 0.00710 Eigenvalues --- 0.00872 0.00979 0.01438 0.01545 0.01652 Eigenvalues --- 0.01806 0.01900 0.02043 0.02063 0.02124 Eigenvalues --- 0.02135 0.02150 0.02170 0.02178 0.02189 Eigenvalues --- 0.02196 0.02203 0.02215 0.02218 0.02228 Eigenvalues --- 0.02233 0.02239 0.02246 0.02285 0.02431 Eigenvalues --- 0.02482 0.02546 0.02801 0.03277 0.04552 Eigenvalues --- 0.04786 0.04880 0.05125 0.05475 0.05544 Eigenvalues --- 0.05640 0.05989 0.06567 0.06677 0.07154 Eigenvalues --- 0.07500 0.08436 0.08453 0.09405 0.12459 Eigenvalues --- 0.14914 0.15611 0.15681 0.15898 0.15974 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16014 0.16073 0.16127 0.16712 0.18079 Eigenvalues --- 0.19195 0.19954 0.20715 0.22004 0.22108 Eigenvalues --- 0.22684 0.22953 0.23374 0.23605 0.23937 Eigenvalues --- 0.24242 0.24689 0.24911 0.24978 0.24991 Eigenvalues --- 0.25087 0.25539 0.25809 0.25861 0.26484 Eigenvalues --- 0.27927 0.29146 0.30149 0.30329 0.30649 Eigenvalues --- 0.32007 0.33353 0.34394 0.34485 0.34534 Eigenvalues --- 0.34660 0.34708 0.34959 0.35037 0.35296 Eigenvalues --- 0.35359 0.35388 0.35409 0.35430 0.35461 Eigenvalues --- 0.35746 0.35916 0.35971 0.36498 0.37220 Eigenvalues --- 0.40115 0.41127 0.41992 0.42119 0.42309 Eigenvalues --- 0.43020 0.43742 0.45368 0.45830 0.46290 Eigenvalues --- 0.46520 0.46931 0.46959 0.47130 0.47436 Eigenvalues --- 0.47845 0.47929 0.49184 0.49668 0.52152 Eigenvalues --- 0.52390 0.53965 0.54148 0.55772 0.59349 Eigenvalues --- 0.63961 0.67590 1.25952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.23702442D-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= 2.42371328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002862 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00001 0.00001 0.00890 D9 3.06046 0.00000 0.00000 0.00001 0.00001 3.06046 D10 -0.01065 -0.00000 0.00000 -0.00001 -0.00001 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00001 -0.00001 -3.05279 D13 0.09619 0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 -0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 -0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00001 0.00001 0.00719 D25 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 -0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00001 -0.00001 3.13407 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 0.00000 0.00000 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0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.569982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995903 7.980913 6.702273 2 9 0 -2.021072 10.794844 2.824871 3 9 0 2.456006 9.486257 0.047736 4 8 0 1.048792 8.394538 4.499218 5 7 0 1.085107 11.153081 5.099838 6 7 0 2.101566 10.866825 5.939404 7 7 0 2.715592 12.471341 4.466381 8 7 0 -0.528667 7.361633 6.475024 9 7 0 3.815382 4.272232 11.916709 10 6 0 3.051857 11.684274 5.520916 11 6 0 1.469562 12.101888 4.227247 12 6 0 -0.145205 10.402449 5.142133 13 6 0 -0.085430 9.167042 4.200851 14 6 0 -1.387753 8.319431 4.369444 15 6 0 -1.374611 7.097050 3.444431 16 6 0 -1.518755 7.871973 5.797056 17 6 0 -2.201512 7.295694 8.059298 18 6 0 -0.887684 7.036533 7.763088 19 6 0 3.017356 4.743797 11.213989 20 6 0 0.112754 6.453838 8.663788 21 6 0 -0.089388 6.421230 10.051809 22 6 0 0.857904 5.858353 10.892277 23 6 0 2.035990 5.322353 10.351026 24 6 0 2.253834 5.357302 8.966500 25 6 0 1.297083 5.919441 8.134983 26 6 0 0.058484 9.646031 2.765254 27 6 0 1.199055 9.328127 2.028194 28 6 0 1.343976 9.807277 0.734078 29 6 0 0.385403 10.606026 0.126390 30 6 0 -0.757882 10.929726 0.851251 31 6 0 -0.900400 10.449179 2.143917 32 1 0 4.021018 11.717469 5.999910 33 1 0 0.817796 12.487738 3.456415 34 1 0 0.858018 7.949085 5.349004 35 1 0 -2.243728 8.952909 4.122439 36 1 0 -2.739545 7.102801 8.976855 37 1 0 -0.985784 6.855648 10.483153 38 1 0 0.698130 5.838356 11.965391 39 1 0 3.166886 4.942119 8.552155 40 1 0 1.457172 5.942048 7.062403 41 1 0 1.969919 8.712425 2.474867 42 1 0 0.533518 10.963865 -0.886766 43 1 0 -1.539961 11.550720 0.427234 44 1 0 -0.972776 11.058196 4.869082 45 1 0 -0.281767 10.076398 6.174460 46 1 0 -0.494565 6.482805 3.647960 47 1 0 -2.270148 6.489639 3.598488 48 1 0 -1.344980 7.410118 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889044 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624294 4.241341 4.794559 0.000000 5 N 5.411570 3.866802 5.493760 2.823406 0.000000 6 N 5.907169 5.167363 6.061629 3.048716 1.349074 7 N 7.601601 5.285942 5.338776 4.404500 2.190333 8 N 2.553900 5.228559 7.398130 2.731131 4.344017 9 N 9.345494 12.620229 13.034818 8.925614 10.063310 10 C 7.189290 5.813291 5.928070 3.984783 2.080283 11 C 6.561140 3.982404 5.028211 3.741051 1.345160 12 C 4.052697 3.007084 5.792977 2.422948 1.441841 13 C 4.016823 2.879196 4.879463 1.404367 2.474406 14 C 2.853564 2.985710 5.900265 2.441155 3.831199 15 C 3.744774 3.804661 5.649731 2.944305 5.024139 16 C 1.735872 4.198735 7.173515 2.923996 4.246396 17 C 1.715255 6.298875 9.522403 4.944300 5.868534 18 C 2.542001 6.308363 8.758314 4.030752 5.284957 19 C 8.184973 11.505573 12.144597 7.892483 9.066165 20 C 3.980358 7.582249 9.429885 4.688936 5.977465 21 C 4.701046 8.665364 10.768235 6.001721 6.949235 22 C 6.075626 9.886379 11.546414 6.880397 7.850994 23 C 6.760273 10.151400 11.120804 6.682554 7.904210 24 C 6.290453 9.249935 9.830233 5.534757 7.064563 25 C 4.973134 7.935805 8.914529 4.405285 6.053761 26 C 5.253763 2.376527 3.627470 2.356603 2.962337 27 C 6.423369 3.627006 2.350987 2.645776 3.574694 28 C 7.601941 4.082923 1.345633 4.032276 4.575813 29 C 7.846444 3.620577 2.355305 4.944936 5.052132 30 C 6.923778 2.347130 3.613629 4.795719 4.636485 31 C 5.591250 1.356130 4.072672 3.683523 3.629764 32 H 7.980749 6.887595 6.546445 4.704049 3.122217 33 H 6.737312 3.365101 4.828220 4.230259 2.133918 34 H 4.084735 4.770613 5.746294 0.978242 3.221683 35 H 2.857636 2.264064 6.243009 3.360719 4.108188 36 H 2.451637 7.210707 10.602064 6.005773 6.787046 37 H 4.427398 8.674005 11.298847 6.505010 7.192816 38 H 6.777673 10.747555 12.586811 7.899416 8.690907 39 H 7.115919 9.693868 9.668489 5.729905 7.404616 40 H 4.910859 7.321508 7.922413 3.570909 5.580766 41 H 6.562428 4.515194 2.593464 2.246670 3.691905 42 H 8.885287 4.508963 2.598573 5.989639 6.014938 43 H 7.364741 2.559586 4.513732 5.765778 5.374229 44 H 4.113795 2.312374 6.121512 3.364315 2.072953 45 H 3.469320 3.842016 6.736498 2.721300 2.045093 46 H 4.222540 4.647729 5.539693 2.600253 5.139532 47 H 3.519104 4.381246 6.627525 3.931326 5.937970 48 H 4.645660 3.477944 4.927411 3.334115 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414905 6.377223 0.000000 9 N 9.063884 11.132938 7.617552 0.000000 10 C 1.321517 1.358158 5.693479 9.819751 0.000000 11 C 2.203699 1.321466 5.613861 11.222041 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465221 13 C 3.270287 4.339887 2.937316 9.935289 4.233390 14 C 4.596666 5.838252 2.467564 10.020661 5.688426 15 C 5.702622 6.830603 3.157549 10.329333 6.704329 16 C 4.700651 6.391758 1.303979 8.880389 5.958219 17 C 5.980251 7.992138 2.304926 7.760409 7.300746 18 C 5.189660 7.306778 1.376115 6.856585 6.492211 19 C 8.133350 10.263343 6.471872 1.163200 8.976775 20 C 5.554466 7.784814 2.454832 5.389838 6.772992 21 C 6.440145 8.698779 3.724341 4.831487 7.622076 22 C 7.152792 9.406102 4.867705 3.508834 8.222305 23 C 7.085752 9.284338 5.075384 2.592364 8.052080 24 C 6.288190 8.430530 4.238763 3.509920 7.248411 25 C 5.472144 7.641871 2.858102 4.832864 6.568552 26 C 3.967335 4.235142 4.396091 11.257937 4.550647 27 C 4.298800 4.257280 5.160080 11.410082 4.602544 28 C 5.365819 4.786299 6.515092 12.719899 5.417915 29 C 6.066660 5.267324 7.187959 13.816415 6.113387 30 C 5.836926 5.245070 6.664132 13.699684 6.073650 31 C 4.857154 4.749566 5.331943 12.486022 5.343212 32 H 2.100370 2.150389 6.316540 9.512221 1.081578 33 H 3.231201 2.149868 6.099338 12.167853 3.146228 34 H 3.226173 4.967937 1.880403 8.087027 4.335218 35 H 5.083898 6.090362 3.317868 10.925758 6.120401 36 H 6.843269 8.883924 3.348751 7.721523 8.153143 37 H 6.801979 9.024286 4.065720 5.637403 8.015109 38 H 7.972932 10.212825 5.828339 3.488893 9.013659 39 H 6.562280 8.578251 4.881151 3.491349 7.393125 40 H 5.092131 7.138250 2.510735 5.649224 6.155677 41 H 4.081886 4.318750 4.905999 10.595728 4.391001 42 H 7.004626 5.974120 8.264397 14.814775 6.922384 43 H 6.641721 5.939022 7.426098 14.617255 6.859171 44 H 3.260949 3.970290 4.054734 10.892420 4.124867 45 H 2.521964 4.199696 2.742489 9.135009 3.758382 46 H 5.586613 6.843792 2.960708 9.583031 6.568132 47 H 6.614494 7.835279 3.473843 10.542456 7.681387 48 H 6.030951 6.810607 4.158686 11.273439 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809520 3.913987 2.553239 1.532983 0.000000 16 C 5.411701 2.952773 2.505892 1.501818 2.481155 17 C 7.159671 4.731826 4.781982 3.914749 4.692571 18 C 6.611852 4.330135 4.227554 3.662337 4.346442 19 C 10.264099 8.881980 8.853049 8.890328 9.230016 20 C 7.309192 5.297181 5.226716 4.916640 5.465132 21 C 8.284064 6.321245 6.463220 6.130105 6.765056 22 C 9.153058 7.397242 7.524126 7.324427 7.873303 23 C 9.153339 7.595891 7.556898 7.515572 7.904607 24 C 8.280401 6.770132 6.534347 6.570258 6.832685 25 C 7.315927 5.579848 5.285418 5.210334 5.525033 26 C 3.187443 2.502641 1.520224 2.534738 3.002057 27 C 3.550037 3.557783 2.529089 3.631872 3.688792 28 C 4.181297 4.690719 3.804158 4.784550 4.699155 29 C 4.497781 5.047838 4.346676 5.135767 5.140034 30 C 4.211035 4.366356 3.844355 4.425840 4.668441 31 C 3.562082 3.092216 2.557152 3.118703 3.626703 32 H 3.130502 4.452244 5.157926 6.592411 7.549275 33 H 1.080677 2.849114 3.520941 4.803421 5.819476 34 H 4.344893 2.658618 1.921397 2.477939 3.055813 35 H 4.869864 2.746769 2.170312 1.093160 2.158534 36 H 8.078751 5.685364 5.840859 4.953359 5.698315 37 H 8.525732 6.466287 6.754295 6.299339 7.053586 38 H 9.985280 8.252213 8.484232 8.258635 8.859308 39 H 8.535106 7.239710 6.881961 7.045995 7.166434 40 H 6.780994 5.113729 4.579157 4.582311 4.737377 41 H 3.848331 3.800558 2.722161 3.875284 3.838668 42 H 5.322067 6.092904 5.430977 6.189673 6.111667 43 H 4.878639 5.049173 4.694440 5.099551 5.382007 44 H 2.732445 1.090612 2.193258 2.814725 4.228685 45 H 3.310800 1.091172 2.181881 2.751040 4.186153 46 H 5.980591 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531851 4.942721 3.759941 2.451644 2.424510 25 C 4.148160 3.760315 2.481816 3.717762 1.402801 26 C 3.850557 6.217602 5.716910 10.206270 6.707142 27 C 4.869415 7.215875 6.518811 10.425984 7.312503 28 C 6.129794 8.516888 7.878091 11.758723 8.697227 29 C 6.577029 8.976717 8.525326 12.815137 9.497482 30 C 5.864279 8.200378 7.933933 12.645334 9.045845 31 C 4.513289 6.828549 6.574298 11.409049 7.713491 32 H 6.746708 7.906520 7.008232 8.765048 7.076481 33 H 5.678323 7.567039 7.153442 11.179743 8.001360 34 H 2.419865 4.139244 3.115771 7.023864 3.712004 35 H 2.120932 4.271651 4.331936 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765880 4.026428 2.680897 4.594088 2.152631 41 H 4.890209 7.112934 6.240176 9.655019 6.844927 42 H 7.644939 10.048279 9.605400 13.830653 10.570263 43 H 6.509118 8.763064 8.638177 13.544646 9.826011 44 H 3.363220 5.083669 4.955430 9.800543 6.064510 45 H 2.555789 3.869153 3.483052 8.044731 4.413087 46 H 2.756333 4.799412 4.170784 8.520712 5.052545 47 H 2.703543 4.533570 4.422012 9.434061 5.597925 48 H 3.435154 5.727333 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952579 7.852911 6.652488 27 C 8.630674 9.525108 9.274493 8.063505 6.994399 28 C 10.016984 10.909596 10.633867 9.402282 8.360076 29 C 10.782016 11.775736 11.626900 10.449291 9.323776 30 C 10.267604 11.364497 11.379547 10.294640 9.076265 31 C 8.911614 10.034994 10.112535 9.078769 7.825620 32 H 7.833484 8.262553 7.985616 7.237080 6.752443 33 H 9.006927 9.962048 10.018104 9.125041 8.078443 34 H 5.034709 5.924444 5.771271 4.663896 3.474754 35 H 6.797647 8.063938 8.384045 7.524718 6.151405 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179265 8.957405 8.575013 7.312918 6.347471 42 H 11.860690 12.842014 12.663808 11.466468 10.364420 43 H 11.002194 12.151952 12.249965 11.210280 9.958390 44 H 7.010171 8.165087 8.485534 7.726581 6.498090 45 H 5.332082 6.430284 6.739187 6.041078 4.859702 46 H 6.416950 7.395893 7.258199 6.091578 4.864233 47 H 6.812176 7.961318 8.093340 7.110848 5.799142 48 H 7.819360 8.911868 8.890883 7.766394 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426506 6.208412 6.996516 7.068742 33 H 3.021515 3.488311 3.856534 3.849268 3.420093 34 H 3.192905 3.611903 4.998657 5.878638 5.632507 35 H 2.760897 4.047148 5.008249 5.060982 4.100758 36 H 7.271931 8.291474 9.588155 10.018414 9.197706 37 H 8.273011 9.075958 10.449132 11.099911 10.460573 38 H 9.977478 10.544066 11.929453 12.766770 12.311220 39 H 8.079430 8.103796 9.386964 10.526633 10.514712 40 H 5.843056 6.072513 7.416232 8.426722 8.268119 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954011 4.025624 45 H 3.453067 4.465901 5.684472 6.107763 5.412154 46 H 3.330321 3.686170 4.787803 5.493337 5.259850 47 H 4.009941 4.749549 5.680974 6.004337 5.435866 48 H 2.665378 3.207380 3.967863 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379467 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428892 4.962758 4.917610 0.000000 35 H 2.820976 7.100334 4.723509 3.483239 0.000000 36 H 7.827499 8.709912 8.492790 5.178799 5.218629 37 H 9.080948 8.294868 9.184138 5.563695 6.814661 38 H 10.967057 9.010690 10.799597 6.946750 8.936827 39 H 9.377422 7.290327 9.403253 4.963154 8.061239 40 H 7.075583 6.407627 7.500534 2.706089 5.604046 41 H 3.371138 5.065889 4.067408 3.174850 4.530690 42 H 3.392059 7.756087 4.611531 6.933903 6.070352 43 H 2.137623 7.874453 3.951323 6.553312 4.571483 44 H 2.793325 5.162499 2.691722 3.639877 2.570025 45 H 4.094746 4.608421 3.796231 2.550676 3.053246 46 H 4.261334 7.302320 6.149651 2.621642 3.063677 47 H 4.435081 8.525011 6.747798 3.870363 2.518516 48 H 3.081860 7.766875 5.619703 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188150 8.735929 9.997389 7.251302 5.383622 42 H 11.086558 12.184448 13.837481 11.501708 9.447807 43 H 9.711798 11.111810 13.067870 11.482263 9.190510 44 H 5.969960 7.012801 8.966397 8.252772 6.073736 45 H 4.768267 5.425284 7.242657 6.626271 4.572220 46 H 5.815622 6.862957 8.427188 6.311186 3.969901 47 H 5.433519 7.013000 8.901680 7.516314 5.117760 48 H 6.732515 8.112567 9.909021 8.020434 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504919 0.000000 45 H 4.540650 7.163323 6.065253 1.773537 0.000000 46 H 3.524349 6.457600 6.095055 4.759625 4.397999 47 H 4.917466 6.927969 6.017024 4.916228 4.842946 48 H 3.562379 5.190807 4.589627 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328932 0.0737925 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948678948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404735954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000021 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1497. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000418 -0.000003135 -0.000001937 2 9 -0.000000490 -0.000001453 -0.000000962 3 9 0.000002309 0.000002928 0.000001371 4 8 0.000000661 0.000000839 0.000000249 5 7 -0.000001951 0.000000427 0.000000734 6 7 -0.000002514 0.000001920 0.000001802 7 7 -0.000002590 0.000002149 0.000001975 8 7 0.000000367 -0.000001002 -0.000000685 9 7 -0.000000008 0.000001731 0.000001102 10 6 -0.000002754 0.000002133 0.000002113 11 6 -0.000002733 0.000001482 0.000001797 12 6 -0.000001331 -0.000000435 -0.000000014 13 6 0.000000009 -0.000000026 -0.000000105 14 6 0.000000814 -0.000001367 -0.000001095 15 6 0.000002415 -0.000001004 -0.000001232 16 6 0.000000685 -0.000001741 -0.000001049 17 6 -0.000000372 -0.000002768 -0.000001729 18 6 0.000000060 -0.000001454 -0.000001099 19 6 0.000000056 0.000001122 0.000000804 20 6 -0.000000053 -0.000000862 -0.000000577 21 6 -0.000000792 -0.000001278 -0.000000776 22 6 -0.000000806 -0.000000677 -0.000000248 23 6 -0.000000019 0.000000493 0.000000318 24 6 0.000000764 0.000000989 0.000000432 25 6 0.000000627 0.000000327 0.000000026 26 6 0.000000627 0.000000173 0.000000128 27 6 0.000001255 0.000001432 0.000000711 28 6 0.000001461 0.000001893 0.000000908 29 6 0.000001292 0.000001118 0.000000432 30 6 0.000000546 -0.000000009 -0.000000118 31 6 0.000000182 -0.000000400 -0.000000317 32 1 -0.000003062 0.000003100 0.000002742 33 1 -0.000002317 0.000000895 0.000001052 34 1 0.000000523 0.000000450 0.000000164 35 1 0.000000374 -0.000002004 -0.000001374 36 1 -0.000000793 -0.000003405 -0.000002054 37 1 -0.000001427 -0.000002208 -0.000001083 38 1 -0.000001388 -0.000001032 -0.000000328 39 1 0.000001367 0.000001851 0.000000890 40 1 0.000001352 0.000000677 0.000000132 41 1 0.000001551 0.000002019 0.000000977 42 1 0.000001489 0.000001467 0.000000625 43 1 0.000000237 -0.000000603 -0.000000456 44 1 -0.000001853 -0.000000988 -0.000000199 45 1 -0.000001714 -0.000000674 -0.000000060 46 1 0.000002818 -0.000000352 -0.000000882 47 1 0.000002824 -0.000001901 -0.000001902 48 1 0.000002722 -0.000000838 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000067 Search for a local minimum. Step number 34 out of a maximum of 270 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 34 DE= -1.91D-11 DEPred=-2.57D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00328 0.00450 0.00711 Eigenvalues --- 0.00860 0.00972 0.01416 0.01561 0.01654 Eigenvalues --- 0.01806 0.01900 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02170 0.02178 0.02189 Eigenvalues --- 0.02196 0.02203 0.02216 0.02219 0.02229 Eigenvalues --- 0.02232 0.02241 0.02249 0.02284 0.02440 Eigenvalues --- 0.02480 0.02539 0.02977 0.03317 0.04553 Eigenvalues --- 0.04782 0.04879 0.05132 0.05499 0.05549 Eigenvalues --- 0.05638 0.05989 0.06566 0.06688 0.07241 Eigenvalues --- 0.07626 0.08440 0.08466 0.09437 0.12491 Eigenvalues --- 0.15104 0.15644 0.15690 0.15911 0.15973 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16015 0.16078 0.16138 0.16729 0.18077 Eigenvalues --- 0.19232 0.20070 0.20645 0.22016 0.22087 Eigenvalues --- 0.22636 0.22956 0.23393 0.23607 0.23952 Eigenvalues --- 0.24265 0.24705 0.24930 0.24975 0.25004 Eigenvalues --- 0.25102 0.25601 0.25811 0.25861 0.26507 Eigenvalues --- 0.27859 0.29138 0.30150 0.30346 0.30698 Eigenvalues --- 0.32503 0.33396 0.34399 0.34487 0.34538 Eigenvalues --- 0.34654 0.34713 0.34957 0.35105 0.35295 Eigenvalues --- 0.35360 0.35387 0.35404 0.35442 0.35459 Eigenvalues --- 0.35779 0.35916 0.35975 0.36516 0.37211 Eigenvalues --- 0.40308 0.41155 0.42008 0.42134 0.42300 Eigenvalues --- 0.43088 0.43800 0.45369 0.45753 0.46444 Eigenvalues --- 0.46524 0.46940 0.46970 0.47191 0.47441 Eigenvalues --- 0.47867 0.47975 0.49233 0.49715 0.52190 Eigenvalues --- 0.52395 0.53925 0.54123 0.55835 0.59338 Eigenvalues --- 0.64150 0.67695 1.26010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.80594438D-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= 2.49797080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002769 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.073827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980899 6.702269 2 9 0 -2.021072 10.794860 2.824872 3 9 0 2.455986 9.486233 0.047724 4 8 0 1.048788 8.394543 4.499215 5 7 0 1.085117 11.153075 5.099844 6 7 0 2.101560 10.866821 5.939429 7 7 0 2.715628 12.471303 4.466388 8 7 0 -0.528667 7.361643 6.475026 9 7 0 3.815392 4.272257 11.916712 10 6 0 3.051869 11.684247 5.520939 11 6 0 1.469594 12.101868 4.227247 12 6 0 -0.145203 10.402456 5.142132 13 6 0 -0.085434 9.167049 4.200850 14 6 0 -1.387758 8.319440 4.369446 15 6 0 -1.374620 7.097059 3.444431 16 6 0 -1.518757 7.871979 5.797058 17 6 0 -2.201517 7.295679 8.059293 18 6 0 -0.887686 7.036533 7.763087 19 6 0 3.017364 4.743817 11.213990 20 6 0 0.112754 6.453842 8.663787 21 6 0 -0.089406 6.421195 10.051805 22 6 0 0.857888 5.858323 10.892273 23 6 0 2.035996 5.322367 10.351027 24 6 0 2.253859 5.357355 8.966505 25 6 0 1.297105 5.919488 8.134987 26 6 0 0.058478 9.646034 2.765251 27 6 0 1.199043 9.328119 2.028187 28 6 0 1.343962 9.807264 0.734068 29 6 0 0.385392 10.606017 0.126383 30 6 0 -0.757888 10.929727 0.851247 31 6 0 -0.900404 10.449185 2.143915 32 1 0 4.021025 11.717434 5.999943 33 1 0 0.817843 12.487717 3.456401 34 1 0 0.858014 7.949092 5.349001 35 1 0 -2.243733 8.952919 4.122444 36 1 0 -2.739553 7.102777 8.976847 37 1 0 -0.985821 6.855578 10.483147 38 1 0 0.698098 5.838296 11.965385 39 1 0 3.166928 4.942206 8.552163 40 1 0 1.457209 5.942123 7.062410 41 1 0 1.969904 8.712414 2.474859 42 1 0 0.533505 10.963851 -0.886775 43 1 0 -1.539965 11.550725 0.427231 44 1 0 -0.972767 11.058211 4.869080 45 1 0 -0.281771 10.076404 6.174458 46 1 0 -0.494574 6.482813 3.647957 47 1 0 -2.270158 6.489649 3.598492 48 1 0 -1.344994 7.410128 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733394 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411585 3.866811 5.493775 2.823398 0.000000 6 N 5.907170 5.167372 6.061669 3.048722 1.349074 7 N 7.601616 5.285959 5.338787 4.404476 2.190333 8 N 2.553900 5.228563 7.398125 2.731130 4.344005 9 N 9.345495 12.620230 13.034815 8.925615 10.063287 10 C 7.189294 5.813305 5.928105 3.984772 2.080283 11 C 6.561162 3.982421 5.028214 3.741030 1.345160 12 C 4.052715 3.007084 5.792982 2.422947 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474405 14 C 2.853564 2.985716 5.900259 2.441154 3.831199 15 C 3.744764 3.804666 5.649719 2.944306 5.024138 16 C 1.735872 4.198742 7.173510 2.923996 4.246394 17 C 1.715255 6.298887 9.522400 4.944304 5.868544 18 C 2.542001 6.308371 8.758311 4.030754 5.284954 19 C 8.184974 11.505575 12.144594 7.892484 9.066143 20 C 3.980358 7.582254 9.429882 4.688938 5.977456 21 C 4.701045 8.665381 10.768246 6.001736 6.949252 22 C 6.075625 9.886392 11.546423 6.880410 7.851004 23 C 6.760274 10.151402 11.120801 6.682555 7.904192 24 C 6.290455 9.249927 9.830216 5.534744 7.064517 25 C 4.973135 7.935796 8.914511 4.405269 6.053715 26 C 5.253768 2.376527 3.627470 2.356602 2.962345 27 C 6.423370 3.627006 2.350987 2.645774 3.574705 28 C 7.601942 4.082923 1.345633 4.032274 4.575828 29 C 7.846447 3.620577 2.355305 4.944934 5.052149 30 C 6.923784 2.347130 3.613629 4.795718 4.636500 31 C 5.591259 1.356130 4.072671 3.683523 3.629776 32 H 7.980748 6.887609 6.546490 4.704040 3.122217 33 H 6.737342 3.365120 4.828199 4.230233 2.133918 34 H 4.084737 4.770613 5.746291 0.978242 3.221671 35 H 2.857637 2.264071 6.243007 3.360719 4.108192 36 H 2.451636 7.210720 10.602063 6.005778 6.787059 37 H 4.427397 8.674033 11.298869 6.505035 7.192859 38 H 6.777671 10.747575 12.586829 7.899435 8.690933 39 H 7.115921 9.693851 9.668459 5.729881 7.404548 40 H 4.910863 7.321489 7.922379 3.570873 5.580693 41 H 6.562425 4.515194 2.593464 2.246668 3.691913 42 H 8.885290 4.508963 2.598573 5.989637 6.014956 43 H 7.364750 2.559586 4.513732 5.765777 5.374244 44 H 4.113823 2.312375 6.121514 3.364315 2.072954 45 H 3.469334 3.842014 6.736504 2.721301 2.045091 46 H 4.222531 4.647732 5.539676 2.600253 5.139528 47 H 3.519088 4.381253 6.627512 3.931325 5.937969 48 H 4.645651 3.477946 4.927399 3.334117 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414887 6.377202 0.000000 9 N 9.063851 11.132887 7.617552 0.000000 10 C 1.321517 1.358158 5.693455 9.819699 0.000000 11 C 2.203699 1.321466 5.613848 11.222008 2.086058 12 C 2.428839 3.594595 3.342184 9.957941 3.465220 13 C 3.270294 4.339880 2.937315 9.935289 4.233390 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702626 6.830595 3.157553 10.329340 6.704326 16 C 4.700642 6.391751 1.303979 8.880389 5.958209 17 C 5.980246 7.992144 2.304926 7.760410 7.300742 18 C 5.189646 7.306766 1.376115 6.856586 6.492193 19 C 8.133318 10.263295 6.471872 1.163200 8.976726 20 C 5.554444 7.784790 2.454832 5.389839 6.772963 21 C 6.440151 8.698788 3.724344 4.831487 7.622078 22 C 7.152792 9.406099 4.867707 3.508833 8.222298 23 C 7.085722 9.284297 5.075384 2.592364 8.052035 24 C 6.288131 8.430454 4.238760 3.509921 7.248332 25 C 5.472086 7.641800 2.858098 4.832865 6.568478 26 C 3.967356 4.235146 4.396091 11.257936 4.550661 27 C 4.298832 4.257283 5.160076 11.410081 4.602566 28 C 5.365855 4.786312 6.515089 12.719897 5.417946 29 C 6.066693 5.267347 7.187958 13.816413 6.113421 30 C 5.836951 5.245095 6.664132 13.699683 6.073679 31 C 4.857173 4.749582 5.331944 12.486022 5.343232 32 H 2.100370 2.150389 6.316512 9.512156 1.081578 33 H 3.231201 2.149868 6.099329 12.167824 3.146228 34 H 3.226167 4.967910 1.880402 8.087029 4.335199 35 H 5.083898 6.090369 3.317868 10.925758 6.120404 36 H 6.843267 8.883936 3.348752 7.721526 8.153143 37 H 6.802011 9.024327 4.065726 5.637402 8.015141 38 H 7.972948 10.212843 5.828343 3.488892 9.013671 39 H 6.562198 8.578143 4.881147 3.491350 7.393015 40 H 5.092044 7.138147 2.510728 5.649224 6.155572 41 H 4.081917 4.318743 4.905994 10.595726 4.391019 42 H 7.004661 5.974147 8.264395 14.814773 6.922422 43 H 6.641744 5.939051 7.426100 14.617255 6.859200 44 H 3.260945 3.970296 4.054739 10.892418 4.124868 45 H 2.521956 4.199696 2.742486 9.135007 3.758377 46 H 5.586616 6.843774 2.960713 9.583041 6.568123 47 H 6.614494 7.835272 3.473846 10.542462 7.681381 48 H 6.030961 6.810603 4.158690 11.273447 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742515 2.545574 1.562982 0.000000 15 C 5.809515 3.913988 2.553238 1.532983 0.000000 16 C 5.411701 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731841 4.781989 3.914749 4.692564 18 C 6.611849 4.330142 4.227557 3.662338 4.346441 19 C 10.264068 8.881976 8.853049 8.890330 9.230023 20 C 7.309179 5.297183 5.226718 4.916641 5.465134 21 C 8.284081 6.321269 6.463234 6.130110 6.765054 22 C 9.153066 7.397260 7.524139 7.324431 7.873303 23 C 9.153312 7.595888 7.556899 7.515573 7.904612 24 C 8.280344 6.770109 6.534335 6.570256 6.832696 25 C 7.315874 5.579824 5.285405 5.210332 5.525043 26 C 3.187445 2.502644 1.520225 2.534737 3.002054 27 C 3.550035 3.557787 2.529089 3.631868 3.688783 28 C 4.181303 4.690724 3.804159 4.784546 4.699145 29 C 4.497795 5.047842 4.346676 5.135765 5.140027 30 C 4.211053 4.366359 3.844356 4.425840 4.668438 31 C 3.562096 3.092219 2.557153 3.118704 3.626703 32 H 3.130502 4.452243 5.157927 6.592407 7.549272 33 H 1.080677 2.849115 3.520930 4.803422 5.819470 34 H 4.344872 2.658615 1.921396 2.477937 3.055814 35 H 4.869873 2.746771 2.170312 1.093160 2.158535 36 H 8.078770 5.685382 5.840866 4.953358 5.698306 37 H 8.525779 6.466330 6.754321 6.299348 7.053580 38 H 9.985305 8.252242 8.484251 8.258641 8.859305 39 H 8.535022 7.239672 6.881939 7.045991 7.166448 40 H 6.780911 5.113683 4.579128 4.582305 4.737394 41 H 3.848321 3.800561 2.722160 3.875279 3.838657 42 H 5.322084 6.092908 5.430977 6.189671 6.111659 43 H 4.878661 5.049176 4.694441 5.099552 5.382005 44 H 2.732452 1.090612 2.193259 2.814733 4.228692 45 H 3.310802 1.091172 2.181881 2.751036 4.186151 46 H 5.980578 4.209302 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233953 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206270 6.707143 27 C 4.869411 7.215876 6.518810 10.425982 7.312502 28 C 6.129792 8.516889 7.878090 11.758721 8.697226 29 C 6.577028 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200384 7.933936 12.645334 9.045847 31 C 4.513292 6.828557 6.574302 11.409049 7.713494 32 H 6.746694 7.906509 7.008207 8.764985 7.076444 33 H 5.678328 7.567060 7.153445 11.179717 8.001354 34 H 2.419863 4.139246 3.115773 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890204 7.112932 6.240173 9.655017 6.844924 42 H 7.644938 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763073 8.638182 13.544646 9.826015 44 H 3.363231 5.083693 4.955443 9.800542 6.064518 45 H 2.555789 3.869168 3.483058 8.044729 4.413091 46 H 2.756333 4.799406 4.170784 8.520721 5.052548 47 H 2.703541 4.533557 4.422008 9.434067 5.597925 48 H 3.435153 5.727327 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969650 9.001905 8.952579 7.852899 6.652474 27 C 8.630687 9.525119 9.274492 8.063490 6.994383 28 C 10.016996 10.909607 10.633865 9.402266 8.360059 29 C 10.782030 11.775748 11.626900 10.449277 9.323761 30 C 10.267619 11.364510 11.379547 10.294628 9.076253 31 C 8.911629 10.035007 10.112536 9.078758 7.825609 32 H 7.833478 8.262537 7.985559 7.236987 6.752358 33 H 9.006949 9.962061 10.018083 9.124990 8.078397 34 H 5.034723 5.924456 5.771273 4.663885 3.474739 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278646 5.289686 4.289931 37 H 1.085496 2.135688 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957415 8.575011 7.312901 6.347452 42 H 11.860703 12.842026 12.663807 11.466453 10.364405 43 H 11.002210 12.151965 12.249966 11.210269 9.958379 44 H 7.010199 8.165108 8.485535 7.726563 6.498073 45 H 5.332108 6.430304 6.739187 6.041057 4.859679 46 H 6.416949 7.395895 7.258207 6.091592 4.864246 47 H 6.812166 7.961311 8.093344 7.110863 5.799158 48 H 7.819360 8.911869 8.890890 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409184 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518670 5.426533 6.208451 6.996556 7.068775 33 H 3.021504 3.488290 3.856518 3.849264 3.420101 34 H 3.192904 3.611900 4.998655 5.878636 5.632505 35 H 2.760898 4.047146 5.008248 5.060982 4.100761 36 H 7.271936 8.291475 9.588156 10.018417 9.197713 37 H 8.273036 9.075981 10.449156 11.099936 10.460600 38 H 9.977497 10.544084 11.929472 12.766790 12.311240 39 H 8.079407 8.103769 9.386937 10.526608 10.514690 40 H 5.843028 6.072480 7.416201 8.426694 8.268095 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465904 5.684477 6.107766 5.412155 46 H 3.330316 3.686158 4.787790 5.493326 5.259845 47 H 4.009938 4.749540 5.680964 6.004330 5.435864 48 H 2.665376 3.207371 3.967852 4.285564 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379489 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962739 4.917587 0.000000 35 H 2.820979 7.100334 4.723522 3.483237 0.000000 36 H 7.827507 8.709905 8.492818 5.178803 5.218629 37 H 9.080974 8.294894 9.184190 5.563717 6.814669 38 H 10.967077 9.010694 10.799627 6.946767 8.936831 39 H 9.377401 7.290201 9.403176 4.963134 8.061233 40 H 7.075559 6.407512 7.500459 2.706054 5.604039 41 H 3.371138 5.065912 4.067381 3.174847 4.530686 42 H 3.392059 7.756132 4.611529 6.933901 6.070353 43 H 2.137623 7.874486 3.951340 6.553311 4.571487 44 H 2.793326 5.162499 2.691734 3.639877 2.570034 45 H 4.094746 4.608415 3.796236 2.550676 3.053240 46 H 4.261332 7.302311 6.149634 2.621644 3.063677 47 H 4.435082 8.525004 6.747797 3.870363 2.518516 48 H 3.081858 7.766880 5.619696 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325000 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735950 9.997406 7.251273 5.383585 42 H 11.086561 12.184473 13.837501 11.501682 9.447779 43 H 9.711807 11.111837 13.067891 11.482243 9.190488 44 H 5.969987 7.012849 8.966429 8.252739 6.073700 45 H 4.768284 5.425330 7.242689 6.626235 4.572175 46 H 5.815613 6.862951 8.427187 6.311205 3.969923 47 H 5.433503 7.012980 8.901668 7.516338 5.117789 48 H 6.732507 8.112565 9.909021 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540654 7.163327 6.065253 1.773537 0.000000 46 H 3.524334 6.457588 6.095051 4.759630 4.397998 47 H 4.917455 6.927961 6.017024 4.916236 4.842943 48 H 3.562370 5.190798 4.589624 4.422173 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946964418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403021850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2021 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2232 1104. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000212 -0.000003139 -0.000002024 2 9 -0.000000239 -0.000001629 -0.000000966 3 9 0.000002462 0.000002916 0.000001263 4 8 0.000000732 0.000000768 0.000000266 5 7 -0.000002374 0.000001678 0.000001109 6 7 -0.000001808 0.000000934 0.000001197 7 7 -0.000003124 0.000002672 0.000002326 8 7 0.000000186 -0.000000788 -0.000000726 9 7 -0.000000087 0.000001771 0.000001030 10 6 -0.000002863 0.000002230 0.000002451 11 6 -0.000002287 0.000000467 0.000001000 12 6 -0.000001646 -0.000000638 0.000000074 13 6 0.000000297 0.000000165 -0.000000249 14 6 0.000000792 -0.000001330 -0.000000891 15 6 0.000002425 -0.000000916 -0.000001105 16 6 0.000000411 -0.000001850 -0.000001295 17 6 -0.000000505 -0.000002636 -0.000001837 18 6 0.000000104 -0.000001693 -0.000000920 19 6 0.000000189 0.000001053 0.000000906 20 6 0.000000009 -0.000000840 -0.000000449 21 6 -0.000000823 -0.000001276 -0.000000860 22 6 -0.000000541 -0.000000737 -0.000000310 23 6 -0.000000259 0.000000603 0.000000337 24 6 0.000000692 0.000000960 0.000000430 25 6 0.000000754 0.000000265 0.000000079 26 6 0.000000476 0.000000391 0.000000089 27 6 0.000001444 0.000001434 0.000000555 28 6 0.000001253 0.000001855 0.000001201 29 6 0.000001342 0.000001165 0.000000279 30 6 0.000000633 -0.000000054 -0.000000114 31 6 -0.000000098 -0.000000289 -0.000000070 32 1 -0.000003051 0.000003172 0.000002758 33 1 -0.000002261 0.000000831 0.000001134 34 1 0.000000633 0.000000339 0.000000406 35 1 0.000000341 -0.000001893 -0.000001412 36 1 -0.000000700 -0.000003413 -0.000002002 37 1 -0.000001432 -0.000002150 -0.000001077 38 1 -0.000001374 -0.000001007 -0.000000340 39 1 0.000001340 0.000001817 0.000000910 40 1 0.000001321 0.000000641 0.000000099 41 1 0.000001511 0.000002059 0.000000944 42 1 0.000001475 0.000001476 0.000000637 43 1 0.000000215 -0.000000603 -0.000000462 44 1 -0.000001919 -0.000000978 -0.000000359 45 1 -0.000001772 -0.000000635 0.000000051 46 1 0.000002798 -0.000000365 -0.000000914 47 1 0.000002812 -0.000001947 -0.000001933 48 1 0.000002725 -0.000000856 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000084 Search for a local minimum. Step number 35 out of a maximum of 270 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 35 DE= -1.59D-11 DEPred=-2.07D-11 R= 7.67D-01 Trust test= 7.67D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00301 0.00347 0.00465 0.00669 Eigenvalues --- 0.00869 0.00972 0.01470 0.01551 0.01649 Eigenvalues --- 0.01806 0.01903 0.02042 0.02064 0.02125 Eigenvalues --- 0.02137 0.02151 0.02170 0.02177 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02220 0.02229 Eigenvalues --- 0.02234 0.02241 0.02249 0.02285 0.02434 Eigenvalues --- 0.02483 0.02534 0.03245 0.03351 0.04554 Eigenvalues --- 0.04778 0.04879 0.05133 0.05475 0.05548 Eigenvalues --- 0.05639 0.05989 0.06568 0.06673 0.07204 Eigenvalues --- 0.07589 0.08438 0.08465 0.09383 0.12446 Eigenvalues --- 0.14928 0.15655 0.15710 0.15905 0.15974 Eigenvalues --- 0.15997 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16014 0.16086 0.16139 0.16712 0.18048 Eigenvalues --- 0.19191 0.20212 0.20530 0.21999 0.22080 Eigenvalues --- 0.22647 0.22956 0.23396 0.23615 0.23952 Eigenvalues --- 0.24270 0.24701 0.24929 0.24981 0.25000 Eigenvalues --- 0.25100 0.25596 0.25779 0.25865 0.26566 Eigenvalues --- 0.27905 0.29153 0.30141 0.30334 0.30770 Eigenvalues --- 0.32050 0.33406 0.34394 0.34492 0.34552 Eigenvalues --- 0.34655 0.34729 0.34947 0.35069 0.35296 Eigenvalues --- 0.35359 0.35388 0.35410 0.35439 0.35457 Eigenvalues --- 0.35759 0.35916 0.35971 0.36495 0.37225 Eigenvalues --- 0.40050 0.41170 0.42057 0.42074 0.42301 Eigenvalues --- 0.42983 0.43687 0.45369 0.46044 0.46415 Eigenvalues --- 0.46536 0.46933 0.46990 0.47177 0.47461 Eigenvalues --- 0.47888 0.47992 0.49119 0.49636 0.52385 Eigenvalues --- 0.52462 0.53946 0.54148 0.55800 0.59380 Eigenvalues --- 0.63937 0.67615 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.19340169D-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= 2.57656837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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3.13101 0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.886772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995905 7.980908 6.702272 2 9 0 -2.021071 10.794848 2.824873 3 9 0 2.456001 9.486251 0.047733 4 8 0 1.048791 8.394538 4.499218 5 7 0 1.085110 11.153080 5.099839 6 7 0 2.101566 10.866823 5.939407 7 7 0 2.715600 12.471333 4.466380 8 7 0 -0.528667 7.361636 6.475025 9 7 0 3.815384 4.272238 11.916711 10 6 0 3.051861 11.684267 5.520918 11 6 0 1.469569 12.101884 4.227246 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085430 9.167044 4.200851 14 6 0 -1.387754 8.319434 4.369445 15 6 0 -1.374613 7.097053 3.444432 16 6 0 -1.518755 7.871975 5.797057 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763088 19 6 0 3.017357 4.743802 11.213990 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421221 10.051808 22 6 0 0.857899 5.858344 10.892276 23 6 0 2.035991 5.322356 10.351027 24 6 0 2.253840 5.357316 8.966502 25 6 0 1.297089 5.919453 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028192 28 6 0 1.343973 9.807274 0.734076 29 6 0 0.385401 10.606024 0.126389 30 6 0 -0.757883 10.929727 0.851251 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021022 11.717460 5.999913 33 1 0 0.817805 12.487735 3.456412 34 1 0 0.858017 7.949086 5.349003 35 1 0 -2.243729 8.952912 4.122441 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985795 6.855629 10.483151 38 1 0 0.698120 5.838339 11.965390 39 1 0 3.166897 4.942142 8.552158 40 1 0 1.457181 5.942068 7.062405 41 1 0 1.969915 8.712423 2.474865 42 1 0 0.533515 10.963863 -0.886767 43 1 0 -1.539962 11.550722 0.427234 44 1 0 -0.972773 11.058200 4.869081 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494568 6.482807 3.647960 47 1 0 -2.270151 6.489642 3.598490 48 1 0 -1.344984 7.410121 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889047 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624295 4.241341 4.794558 0.000000 5 N 5.411576 3.866803 5.493763 2.823405 0.000000 6 N 5.907172 5.167364 6.061635 3.048716 1.349074 7 N 7.601607 5.285944 5.338777 4.404496 2.190333 8 N 2.553900 5.228559 7.398129 2.731131 4.344014 9 N 9.345494 12.620229 13.034818 8.925615 10.063306 10 C 7.189294 5.813292 5.928075 3.984780 2.080283 11 C 6.561147 3.982407 5.028211 3.741047 1.345160 12 C 4.052703 3.007083 5.792978 2.422948 1.441841 13 C 4.016825 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985711 5.900264 2.441155 3.831199 15 C 3.744771 3.804662 5.649729 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246396 17 C 1.715255 6.298878 9.522402 4.944301 5.868539 18 C 2.542001 6.308365 8.758313 4.030753 5.284957 19 C 8.184973 11.505573 12.144597 7.892484 9.066161 20 C 3.980358 7.582249 9.429885 4.688937 5.977464 21 C 4.701046 8.665368 10.768238 6.001725 6.949241 22 C 6.075625 9.886382 11.546417 6.880401 7.850999 23 C 6.760273 10.151400 11.120804 6.682555 7.904207 24 C 6.290454 9.249932 9.830230 5.534753 7.064552 25 C 4.973134 7.935802 8.914525 4.405281 6.053750 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645776 3.574696 28 C 7.601942 4.082922 1.345633 4.032276 4.575816 29 C 7.846445 3.620577 2.355305 4.944936 5.052135 30 C 6.923779 2.347130 3.613629 4.795719 4.636487 31 C 5.591252 1.356130 4.072672 3.683523 3.629766 32 H 7.980752 6.887597 6.546451 4.704046 3.122217 33 H 6.737320 3.365104 4.828217 4.230255 2.133918 34 H 4.084736 4.770613 5.746294 0.978242 3.221681 35 H 2.857636 2.264065 6.243009 3.360719 4.108189 36 H 2.451637 7.210710 10.602064 6.005775 6.787052 37 H 4.427398 8.674012 11.298853 6.505017 7.192829 38 H 6.777672 10.747560 12.586816 7.899421 8.690916 39 H 7.115920 9.693864 9.668482 5.729899 7.404600 40 H 4.910860 7.321502 7.922405 3.570899 5.580748 41 H 6.562428 4.515194 2.593464 2.246670 3.691907 42 H 8.885288 4.508963 2.598573 5.989639 6.014941 43 H 7.364743 2.559586 4.513732 5.765777 5.374231 44 H 4.113804 2.312373 6.121512 3.364315 2.072953 45 H 3.469326 3.842015 6.736499 2.721301 2.045092 46 H 4.222537 4.647729 5.539690 2.600253 5.139532 47 H 3.519099 4.381247 6.627522 3.931325 5.937969 48 H 4.645657 3.477944 4.927408 3.334115 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414901 6.377219 0.000000 9 N 9.063878 11.132928 7.617552 0.000000 10 C 1.321517 1.358158 5.693473 9.819741 0.000000 11 C 2.203699 1.321466 5.613858 11.222035 2.086058 12 C 2.428840 3.594595 3.342185 9.957945 3.465221 13 C 3.270287 4.339885 2.937316 9.935289 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688425 15 C 5.702622 6.830601 3.157551 10.329335 6.704327 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980253 7.992143 2.304926 7.760409 7.300749 18 C 5.189659 7.306777 1.376115 6.856585 6.492209 19 C 8.133344 10.263334 6.471872 1.163200 8.976766 20 C 5.554463 7.784810 2.454832 5.389838 6.772988 21 C 6.440150 8.698784 3.724341 4.831487 7.622080 22 C 7.152795 9.406105 4.867705 3.508834 8.222307 23 C 7.085746 9.284331 5.075384 2.592364 8.052072 24 C 6.288176 8.430513 4.238762 3.509920 7.248393 25 C 5.472130 7.641855 2.858101 4.832864 6.568535 26 C 3.967338 4.235142 4.396091 11.257936 4.550648 27 C 4.298805 4.257280 5.160079 11.410083 4.602547 28 C 5.365824 4.786300 6.515092 12.719899 5.417919 29 C 6.066665 5.267327 7.187959 13.816415 6.113392 30 C 5.836929 5.245074 6.664132 13.699684 6.073654 31 C 4.857157 4.749568 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316534 9.512209 1.081578 33 H 3.231201 2.149868 6.099336 12.167848 3.146228 34 H 3.226171 4.967932 1.880403 8.087027 4.335214 35 H 5.083897 6.090363 3.317868 10.925758 6.120401 36 H 6.843273 8.883930 3.348751 7.721523 8.153147 37 H 6.801991 9.024300 4.065721 5.637403 8.015121 38 H 7.972940 10.212834 5.828340 3.488893 9.013667 39 H 6.562259 8.578226 4.881150 3.491349 7.393098 40 H 5.092108 7.138225 2.510733 5.649224 6.155651 41 H 4.081890 4.318748 4.905999 10.595728 4.391003 42 H 7.004631 5.974124 8.264397 14.814775 6.922390 43 H 6.641724 5.939026 7.426098 14.617254 6.859175 44 H 3.260949 3.970291 4.054735 10.892420 4.124867 45 H 2.521963 4.199696 2.742488 9.135009 3.758381 46 H 5.586612 6.843788 2.960710 9.583034 6.568129 47 H 6.614493 7.835277 3.473845 10.542458 7.681385 48 H 6.030951 6.810605 4.158687 11.273441 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159676 4.731831 4.781985 3.914749 4.692568 18 C 6.611853 4.330137 4.227555 3.662337 4.346442 19 C 10.264093 8.881979 8.853049 8.890329 9.230018 20 C 7.309190 5.297182 5.226716 4.916640 5.465132 21 C 8.284070 6.321252 6.463223 6.130106 6.765055 22 C 9.153062 7.397247 7.524130 7.324428 7.873303 23 C 9.153334 7.595890 7.556898 7.515572 7.904608 24 C 8.280388 6.770126 6.534343 6.570258 6.832688 25 C 7.315915 5.579842 5.285415 5.210334 5.525036 26 C 3.187443 2.502641 1.520224 2.534738 3.002056 27 C 3.550036 3.557784 2.529089 3.631872 3.688790 28 C 4.181297 4.690719 3.804158 4.784549 4.699153 29 C 4.497782 5.047838 4.346676 5.135767 5.140033 30 C 4.211038 4.366356 3.844355 4.425840 4.668440 31 C 3.562084 3.092216 2.557152 3.118703 3.626703 32 H 3.130502 4.452244 5.157926 6.592410 7.549273 33 H 1.080677 2.849114 3.520939 4.803421 5.819475 34 H 4.344889 2.658617 1.921397 2.477939 3.055813 35 H 4.869865 2.746770 2.170312 1.093160 2.158534 36 H 8.078758 5.685371 5.840861 4.953359 5.698312 37 H 8.525746 6.466299 6.754301 6.299341 7.053584 38 H 9.985289 8.252221 8.484237 8.258637 8.859307 39 H 8.535086 7.239700 6.881955 7.045994 7.166438 40 H 6.780974 5.113717 4.579150 4.582309 4.737382 41 H 3.848329 3.800559 2.722161 3.875283 3.838665 42 H 5.322070 6.092904 5.430977 6.189673 6.111665 43 H 4.878642 5.049173 4.694440 5.099551 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228686 45 H 3.310801 1.091172 2.181881 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716911 10.206270 6.707142 27 C 4.869414 7.215876 6.518811 10.425984 7.312503 28 C 6.129794 8.516888 7.878091 11.758723 8.697227 29 C 6.577029 8.976718 8.525326 12.815137 9.497482 30 C 5.864279 8.200379 7.933933 12.645334 9.045846 31 C 4.513289 6.828551 6.574299 11.409049 7.713492 32 H 6.746706 7.906521 7.008229 8.765036 7.076475 33 H 5.678325 7.567045 7.153444 11.179738 8.001360 34 H 2.419865 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727837 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240176 9.655019 6.844927 42 H 7.644939 10.048280 9.605401 13.830653 10.570263 43 H 6.509119 8.763066 8.638178 13.544646 9.826012 44 H 3.363223 5.083677 4.955434 9.800543 6.064513 45 H 2.555790 3.869159 3.483054 8.044731 4.413089 46 H 2.756332 4.799410 4.170783 8.520714 5.052545 47 H 2.703542 4.533566 4.422011 9.434063 5.597925 48 H 3.435154 5.727331 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952579 7.852908 6.652484 27 C 8.630678 9.525111 9.274493 8.063501 6.994396 28 C 10.016987 10.909599 10.633867 9.402278 8.360072 29 C 10.782020 11.775740 11.626900 10.449287 9.323772 30 C 10.267607 11.364500 11.379547 10.294637 9.076262 31 C 8.911618 10.034998 10.112535 9.078766 7.825617 32 H 7.833488 8.262555 7.985606 7.237059 6.752424 33 H 9.006934 9.962053 10.018101 9.125030 8.078433 34 H 5.034713 5.924447 5.771271 4.663893 3.474750 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575013 7.312914 6.347467 42 H 11.860693 12.842017 12.663809 11.466465 10.364416 43 H 11.002198 12.151955 12.249965 11.210277 9.958387 44 H 7.010178 8.165093 8.485535 7.726576 6.498086 45 H 5.332089 6.430290 6.739187 6.041073 4.859696 46 H 6.416949 7.395893 7.258201 6.091582 4.864236 47 H 6.812173 7.961316 8.093341 7.110852 5.799147 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426509 6.208417 6.996521 7.068747 33 H 3.021514 3.488308 3.856532 3.849268 3.420095 34 H 3.192905 3.611902 4.998657 5.878638 5.632507 35 H 2.760898 4.047148 5.008249 5.060982 4.100759 36 H 7.271933 8.291475 9.588155 10.018415 9.197708 37 H 8.273017 9.075964 10.449139 11.099917 10.460580 38 H 9.977483 10.544071 11.929459 12.766775 12.311225 39 H 8.079424 8.103789 9.386958 10.526627 10.514706 40 H 5.843049 6.072505 7.416225 8.426715 8.268113 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954011 4.025623 45 H 3.453067 4.465901 5.684473 6.107763 5.412154 46 H 3.330320 3.686168 4.787800 5.493335 5.259849 47 H 4.009940 4.749546 5.680972 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428892 4.962754 4.917606 0.000000 35 H 2.820976 7.100333 4.723511 3.483239 0.000000 36 H 7.827501 8.709916 8.492798 5.178801 5.218629 37 H 9.080954 8.294881 9.184152 5.563701 6.814663 38 H 10.967062 9.010697 10.799606 6.946754 8.936828 39 H 9.377416 7.290296 9.403235 4.963149 8.061237 40 H 7.075576 6.407599 7.500516 2.706079 5.604044 41 H 3.371138 5.065891 4.067404 3.174850 4.530689 42 H 3.392059 7.756093 4.611531 6.933903 6.070352 43 H 2.137623 7.874458 3.951326 6.553312 4.571484 44 H 2.793324 5.162499 2.691723 3.639877 2.570027 45 H 4.094746 4.608420 3.796232 2.550676 3.053244 46 H 4.261334 7.302317 6.149648 2.621642 3.063677 47 H 4.435081 8.525009 6.747798 3.870363 2.518516 48 H 3.081859 7.766874 5.619701 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188150 8.735935 9.997394 7.251295 5.383613 42 H 11.086559 12.184455 13.837486 11.501702 9.447800 43 H 9.711800 11.111817 13.067875 11.482258 9.190504 44 H 5.969969 7.012814 8.966406 8.252763 6.073727 45 H 4.768274 5.425297 7.242666 6.626261 4.572208 46 H 5.815618 6.862955 8.427188 6.311192 3.969907 47 H 5.433514 7.012994 8.901677 7.516321 5.117768 48 H 6.732512 8.112566 9.909020 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504918 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927967 6.017023 4.916230 4.842946 48 H 3.562376 5.190805 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328932 0.0737925 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948663792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404720837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1345 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2445 2176. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000003161 -0.000001963 2 9 -0.000000510 -0.000001462 -0.000000944 3 9 0.000002287 0.000002940 0.000001387 4 8 0.000000678 0.000000836 0.000000278 5 7 -0.000002058 0.000000428 0.000000848 6 7 -0.000002437 0.000001785 0.000001678 7 7 -0.000002584 0.000002110 0.000002069 8 7 0.000000350 -0.000000942 -0.000000839 9 7 -0.000000030 0.000001738 0.000001087 10 6 -0.000002771 0.000002307 0.000002106 11 6 -0.000002608 0.000001458 0.000001701 12 6 -0.000001373 -0.000000415 0.000000033 13 6 0.000000029 -0.000000064 -0.000000096 14 6 0.000000811 -0.000001312 -0.000001032 15 6 0.000002382 -0.000001041 -0.000001233 16 6 0.000000543 -0.000001733 -0.000001161 17 6 -0.000000484 -0.000002741 -0.000001704 18 6 0.000000008 -0.000001493 -0.000000993 19 6 0.000000060 0.000001129 0.000000803 20 6 -0.000000032 -0.000000853 -0.000000550 21 6 -0.000000812 -0.000001315 -0.000000664 22 6 -0.000000797 -0.000000662 -0.000000257 23 6 0.000000000 0.000000477 0.000000326 24 6 0.000000764 0.000000967 0.000000459 25 6 0.000000741 0.000000310 -0.000000002 26 6 0.000000621 0.000000218 0.000000116 27 6 0.000001251 0.000001432 0.000000702 28 6 0.000001512 0.000001875 0.000000867 29 6 0.000001265 0.000001128 0.000000441 30 6 0.000000543 -0.000000012 -0.000000116 31 6 0.000000216 -0.000000392 -0.000000352 32 1 -0.000003097 0.000003097 0.000002736 33 1 -0.000002338 0.000000886 0.000001036 34 1 0.000000548 0.000000476 0.000000170 35 1 0.000000396 -0.000002001 -0.000001366 36 1 -0.000000782 -0.000003397 -0.000002049 37 1 -0.000001416 -0.000002196 -0.000001085 38 1 -0.000001389 -0.000001020 -0.000000332 39 1 0.000001360 0.000001845 0.000000883 40 1 0.000001343 0.000000660 0.000000112 41 1 0.000001553 0.000002020 0.000000984 42 1 0.000001495 0.000001467 0.000000623 43 1 0.000000239 -0.000000604 -0.000000454 44 1 -0.000001847 -0.000001004 -0.000000200 45 1 -0.000001729 -0.000000671 -0.000000056 46 1 0.000002817 -0.000000354 -0.000000890 47 1 0.000002838 -0.000001898 -0.000001910 48 1 0.000002721 -0.000000846 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000050 Search for a local minimum. Step number 36 out of a maximum of 270 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 36 DE= -1.09D-11 DEPred=-1.89D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00291 0.00327 0.00450 0.00721 Eigenvalues --- 0.00861 0.00968 0.01441 0.01553 0.01649 Eigenvalues --- 0.01807 0.01902 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02177 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02229 Eigenvalues --- 0.02233 0.02241 0.02249 0.02285 0.02439 Eigenvalues --- 0.02482 0.02538 0.03203 0.03451 0.04565 Eigenvalues --- 0.04791 0.04869 0.05138 0.05500 0.05553 Eigenvalues --- 0.05638 0.05991 0.06574 0.06694 0.07279 Eigenvalues --- 0.07641 0.08442 0.08472 0.09448 0.12498 Eigenvalues --- 0.15160 0.15655 0.15704 0.15908 0.15975 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16015 0.16085 0.16146 0.16774 0.18047 Eigenvalues --- 0.19219 0.20167 0.20649 0.22012 0.22096 Eigenvalues --- 0.22651 0.22956 0.23408 0.23615 0.23954 Eigenvalues --- 0.24268 0.24695 0.24938 0.24977 0.25002 Eigenvalues --- 0.25111 0.25706 0.25815 0.25866 0.26578 Eigenvalues --- 0.27894 0.29111 0.30144 0.30322 0.30752 Eigenvalues --- 0.32678 0.33440 0.34393 0.34496 0.34537 Eigenvalues --- 0.34655 0.34711 0.34964 0.35141 0.35297 Eigenvalues --- 0.35360 0.35389 0.35414 0.35445 0.35458 Eigenvalues --- 0.35812 0.35915 0.35973 0.36510 0.37237 Eigenvalues --- 0.40138 0.41152 0.42015 0.42147 0.42299 Eigenvalues --- 0.43090 0.43780 0.45369 0.45792 0.46457 Eigenvalues --- 0.46620 0.46952 0.47014 0.47238 0.47502 Eigenvalues --- 0.47884 0.48036 0.49272 0.49653 0.52281 Eigenvalues --- 0.52379 0.53931 0.54131 0.55829 0.59340 Eigenvalues --- 0.64105 0.67696 1.25952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.81831584D-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= 2.46947615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001953 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 -0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 -0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00001 0.00001 -0.01065 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00001 0.00001 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00002 -0.00002 2.58209 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47101 0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66868 D19 -2.71803 0.00000 0.00000 -0.00001 -0.00001 -2.71805 D20 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 0.00000 -3.13823 D30 0.93567 -0.00000 0.00000 -0.00001 -0.00001 0.93567 D31 3.05859 -0.00000 0.00000 -0.00001 -0.00001 3.05858 D32 -1.11152 0.00000 0.00000 -0.00001 -0.00001 -1.11153 D33 3.05789 -0.00000 0.00000 -0.00001 -0.00001 3.05788 D34 -1.10238 -0.00000 0.00000 -0.00001 -0.00001 -1.10239 D35 1.01069 0.00000 0.00000 -0.00001 -0.00001 1.01069 D36 -1.12689 -0.00000 0.00000 -0.00001 -0.00001 -1.12690 D37 0.99602 -0.00000 0.00000 -0.00001 -0.00001 0.99602 D38 3.10910 0.00000 0.00000 -0.00001 -0.00001 3.10909 D39 -1.03738 0.00000 0.00000 -0.00000 -0.00000 -1.03738 D40 1.08203 -0.00000 0.00000 -0.00000 -0.00000 1.08202 D41 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D42 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D43 -1.03310 -0.00000 0.00000 -0.00000 -0.00000 -1.03311 D44 1.03288 0.00000 0.00000 -0.00000 -0.00000 1.03288 D45 1.03475 -0.00000 0.00000 -0.00000 -0.00000 1.03474 D46 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D47 -1.06305 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0.00001 0.00001 -1.81028 D66 1.33008 0.00000 0.00000 0.00001 0.00001 1.33009 D67 0.27603 0.00000 0.00000 0.00001 0.00001 0.27604 D68 -2.86678 -0.00000 0.00000 0.00001 0.00001 -2.86677 D69 -0.01413 -0.00000 0.00000 -0.00000 -0.00000 -0.01413 D70 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D71 3.10024 -0.00000 0.00000 0.00000 0.00000 3.10024 D72 -0.02889 0.00000 0.00000 0.00000 0.00000 -0.02889 D73 2.85492 0.00000 0.00000 0.00002 0.00002 2.85493 D74 -0.28473 0.00000 0.00000 0.00002 0.00002 -0.28471 D75 -0.29974 0.00000 0.00000 0.00002 0.00002 -0.29972 D76 2.84380 0.00000 0.00000 0.00002 0.00002 2.84382 D77 3.13236 -0.00000 0.00000 0.00000 0.00000 3.13236 D78 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D79 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D80 3.11025 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D82 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D83 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D84 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 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-0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 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 0.000020 0.000004 NO Predicted change in Energy=-1.002512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980899 6.702270 2 9 0 -2.021072 10.794858 2.824872 3 9 0 2.455989 9.486235 0.047726 4 8 0 1.048787 8.394542 4.499215 5 7 0 1.085117 11.153076 5.099843 6 7 0 2.101561 10.866820 5.939426 7 7 0 2.715626 12.471305 4.466386 8 7 0 -0.528667 7.361643 6.475026 9 7 0 3.815393 4.272256 11.916711 10 6 0 3.051869 11.684248 5.520936 11 6 0 1.469592 12.101869 4.227246 12 6 0 -0.145203 10.402456 5.142132 13 6 0 -0.085434 9.167048 4.200850 14 6 0 -1.387758 8.319440 4.369446 15 6 0 -1.374622 7.097060 3.444432 16 6 0 -1.518757 7.871979 5.797058 17 6 0 -2.201518 7.295679 8.059293 18 6 0 -0.887687 7.036532 7.763087 19 6 0 3.017365 4.743816 11.213990 20 6 0 0.112754 6.453841 8.663787 21 6 0 -0.089406 6.421196 10.051805 22 6 0 0.857889 5.858324 10.892273 23 6 0 2.035996 5.322366 10.351027 24 6 0 2.253858 5.357353 8.966505 25 6 0 1.297104 5.919486 8.134987 26 6 0 0.058479 9.646034 2.765251 27 6 0 1.199044 9.328120 2.028188 28 6 0 1.343964 9.807265 0.734070 29 6 0 0.385394 10.606018 0.126384 30 6 0 -0.757887 10.929727 0.851247 31 6 0 -0.900404 10.449185 2.143915 32 1 0 4.021026 11.717436 5.999939 33 1 0 0.817840 12.487718 3.456401 34 1 0 0.858014 7.949091 5.349002 35 1 0 -2.243733 8.952919 4.122445 36 1 0 -2.739553 7.102777 8.976847 37 1 0 -0.985819 6.855580 10.483147 38 1 0 0.698100 5.838298 11.965385 39 1 0 3.166927 4.942203 8.552163 40 1 0 1.457207 5.942120 7.062409 41 1 0 1.969906 8.712415 2.474860 42 1 0 0.533507 10.963853 -0.886774 43 1 0 -1.539964 11.550725 0.427231 44 1 0 -0.972768 11.058210 4.869079 45 1 0 -0.281771 10.076404 6.174458 46 1 0 -0.494576 6.482813 3.647957 47 1 0 -2.270159 6.489649 3.598493 48 1 0 -1.344995 7.410128 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411586 3.866810 5.493773 2.823399 0.000000 6 N 5.907172 5.167371 6.061664 3.048721 1.349074 7 N 7.601617 5.285958 5.338784 4.404478 2.190333 8 N 2.553900 5.228562 7.398125 2.731130 4.344006 9 N 9.345495 12.620230 13.034814 8.925614 10.063288 10 C 7.189296 5.813304 5.928099 3.984773 2.080283 11 C 6.561162 3.982419 5.028211 3.741031 1.345160 12 C 4.052715 3.007085 5.792981 2.422947 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474405 14 C 2.853564 2.985715 5.900260 2.441154 3.831198 15 C 3.744764 3.804664 5.649721 2.944307 5.024138 16 C 1.735872 4.198742 7.173510 2.923996 4.246394 17 C 1.715255 6.298888 9.522401 4.944304 5.868545 18 C 2.542001 6.308371 8.758311 4.030754 5.284955 19 C 8.184974 11.505575 12.144593 7.892483 9.066145 20 C 3.980358 7.582254 9.429882 4.688937 5.977457 21 C 4.701045 8.665380 10.768245 6.001735 6.949252 22 C 6.075625 9.886392 11.546422 6.880409 7.851004 23 C 6.760274 10.151402 11.120800 6.682554 7.904193 24 C 6.290455 9.249927 9.830216 5.534743 7.064519 25 C 4.973135 7.935797 8.914511 4.405269 6.053717 26 C 5.253768 2.376527 3.627470 2.356603 2.962344 27 C 6.423370 3.627006 2.350987 2.645774 3.574704 28 C 7.601942 4.082923 1.345633 4.032274 4.575826 29 C 7.846448 3.620577 2.355305 4.944934 5.052146 30 C 6.923785 2.347130 3.613629 4.795718 4.636498 31 C 5.591259 1.356130 4.072671 3.683523 3.629774 32 H 7.980750 6.887608 6.546483 4.704041 3.122217 33 H 6.737341 3.365118 4.828199 4.230235 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221672 35 H 2.857637 2.264070 6.243008 3.360719 4.108191 36 H 2.451636 7.210720 10.602063 6.005778 6.787060 37 H 4.427397 8.674033 11.298868 6.505034 7.192858 38 H 6.777671 10.747575 12.586827 7.899434 8.690932 39 H 7.115921 9.693852 9.668459 5.729881 7.404551 40 H 4.910863 7.321490 7.922380 3.570874 5.580696 41 H 6.562426 4.515194 2.593464 2.246668 3.691912 42 H 8.885291 4.508963 2.598573 5.989637 6.014953 43 H 7.364751 2.559586 4.513732 5.765777 5.374242 44 H 4.113823 2.312375 6.121513 3.364315 2.072954 45 H 3.469335 3.842014 6.736503 2.721302 2.045091 46 H 4.222531 4.647730 5.539678 2.600254 5.139529 47 H 3.519087 4.381251 6.627514 3.931326 5.937969 48 H 4.645650 3.477944 4.927402 3.334118 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414888 6.377203 0.000000 9 N 9.063853 11.132890 7.617552 0.000000 10 C 1.321517 1.358158 5.693456 9.819702 0.000000 11 C 2.203699 1.321466 5.613849 11.222009 2.086058 12 C 2.428839 3.594595 3.342184 9.957941 3.465220 13 C 3.270293 4.339880 2.937315 9.935288 4.233390 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702625 6.830595 3.157554 10.329341 6.704326 16 C 4.700643 6.391752 1.303979 8.880389 5.958210 17 C 5.980248 7.992146 2.304926 7.760410 7.300745 18 C 5.189648 7.306768 1.376115 6.856586 6.492195 19 C 8.133320 10.263298 6.471873 1.163200 8.976729 20 C 5.554446 7.784792 2.454832 5.389839 6.772966 21 C 6.440152 8.698789 3.724344 4.831487 7.622080 22 C 7.152793 9.406101 4.867707 3.508833 8.222300 23 C 7.085724 9.284299 5.075384 2.592364 8.052038 24 C 6.288134 8.430458 4.238761 3.509921 7.248336 25 C 5.472088 7.641804 2.858099 4.832865 6.568481 26 C 3.967353 4.235145 4.396090 11.257935 4.550659 27 C 4.298827 4.257281 5.160076 11.410080 4.602563 28 C 5.365850 4.786309 6.515089 12.719896 5.417941 29 C 6.066688 5.267343 7.187958 13.816412 6.113416 30 C 5.836948 5.245091 6.664132 13.699682 6.073675 31 C 4.857171 4.749580 5.331944 12.486021 5.343230 32 H 2.100370 2.150389 6.316514 9.512160 1.081578 33 H 3.231201 2.149868 6.099330 12.167825 3.146228 34 H 3.226167 4.967912 1.880402 8.087028 4.335200 35 H 5.083898 6.090368 3.317868 10.925758 6.120403 36 H 6.843269 8.883937 3.348752 7.721526 8.153145 37 H 6.802012 9.024327 4.065725 5.637402 8.015142 38 H 7.972949 10.212844 5.828343 3.488892 9.013672 39 H 6.562201 8.578148 4.881148 3.491350 7.393020 40 H 5.092048 7.138152 2.510729 5.649224 6.155576 41 H 4.081913 4.318742 4.905994 10.595725 4.391015 42 H 7.004657 5.974142 8.264395 14.814772 6.922417 43 H 6.641741 5.939048 7.426100 14.617254 6.859197 44 H 3.260946 3.970295 4.054738 10.892418 4.124868 45 H 2.521957 4.199696 2.742486 9.135007 3.758378 46 H 5.586616 6.843775 2.960714 9.583042 6.568124 47 H 6.614494 7.835273 3.473847 10.542463 7.681382 48 H 6.030960 6.810603 4.158690 11.273448 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809515 3.913988 2.553238 1.532983 0.000000 16 C 5.411701 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731842 4.781989 3.914749 4.692564 18 C 6.611850 4.330142 4.227557 3.662338 4.346441 19 C 10.264070 8.881976 8.853049 8.890330 9.230023 20 C 7.309180 5.297184 5.226718 4.916641 5.465134 21 C 8.284081 6.321268 6.463234 6.130110 6.765054 22 C 9.153066 7.397260 7.524138 7.324431 7.873304 23 C 9.153314 7.595888 7.556898 7.515573 7.904613 24 C 8.280347 6.770110 6.534335 6.570257 6.832696 25 C 7.315876 5.579825 5.285405 5.210332 5.525044 26 C 3.187443 2.502643 1.520224 2.534738 3.002054 27 C 3.550033 3.557786 2.529089 3.631869 3.688785 28 C 4.181300 4.690723 3.804158 4.784547 4.699147 29 C 4.497791 5.047841 4.346676 5.135766 5.140028 30 C 4.211050 4.366359 3.844356 4.425841 4.668438 31 C 3.562093 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157927 6.592407 7.549272 33 H 1.080677 2.849115 3.520931 4.803421 5.819470 34 H 4.344873 2.658615 1.921397 2.477938 3.055815 35 H 4.869871 2.746770 2.170312 1.093160 2.158535 36 H 8.078771 5.685383 5.840866 4.953359 5.698306 37 H 8.525778 6.466329 6.754320 6.299347 7.053580 38 H 9.985305 8.252241 8.484250 8.258641 8.859306 39 H 8.535025 7.239673 6.881939 7.045992 7.166449 40 H 6.780915 5.113685 4.579129 4.582306 4.737394 41 H 3.848320 3.800561 2.722160 3.875280 3.838659 42 H 5.322080 6.092907 5.430977 6.189672 6.111660 43 H 4.878658 5.049175 4.694441 5.099552 5.382005 44 H 2.732452 1.090612 2.193259 2.814732 4.228690 45 H 3.310802 1.091172 2.181881 2.751036 4.186151 46 H 5.980578 4.209302 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233953 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716912 10.206269 6.707143 27 C 4.869412 7.215876 6.518810 10.425981 7.312502 28 C 6.129792 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976720 8.525327 12.815135 9.497482 30 C 5.864281 8.200385 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409049 7.713494 32 H 6.746695 7.906512 7.008210 8.764989 7.076447 33 H 5.678328 7.567060 7.153446 11.179718 8.001355 34 H 2.419864 4.139246 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890205 7.112932 6.240173 9.655016 6.844924 42 H 7.644939 10.048283 9.605401 13.830650 10.570263 43 H 6.509122 8.763073 8.638182 13.544645 9.826014 44 H 3.363231 5.083694 4.955443 9.800542 6.064518 45 H 2.555789 3.869169 3.483059 8.044730 4.413091 46 H 2.756332 4.799406 4.170784 8.520721 5.052549 47 H 2.703540 4.533557 4.422008 9.434068 5.597925 48 H 3.435153 5.727327 5.397952 10.191631 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952578 7.852899 6.652474 27 C 8.630686 9.525118 9.274491 8.063489 6.994383 28 C 10.016995 10.909605 10.633864 9.402266 8.360059 29 C 10.782029 11.775747 11.626899 10.449276 9.323761 30 C 10.267618 11.364509 11.379547 10.294628 9.076253 31 C 8.911629 10.035007 10.112536 9.078758 7.825609 32 H 7.833481 8.262540 7.985563 7.236992 6.752363 33 H 9.006949 9.962061 10.018085 9.124993 8.078399 34 H 5.034722 5.924455 5.771272 4.663884 3.474739 35 H 6.797651 8.063941 8.384045 7.524715 6.151401 36 H 2.939961 4.261351 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145270 1.084697 41 H 8.179275 8.957413 8.575010 7.312901 6.347452 42 H 11.860702 12.842025 12.663807 11.466453 10.364405 43 H 11.002209 12.151964 12.249966 11.210269 9.958379 44 H 7.010198 8.165108 8.485536 7.726564 6.498074 45 H 5.332108 6.430304 6.739187 6.041058 4.859680 46 H 6.416949 7.395895 7.258207 6.091593 4.864247 47 H 6.812167 7.961312 8.093345 7.110864 5.799158 48 H 7.819360 8.911870 8.890890 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518668 5.426529 6.208445 6.996551 7.068771 33 H 3.021504 3.488290 3.856517 3.849263 3.420099 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047147 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588156 10.018418 9.197713 37 H 8.273035 9.075980 10.449155 11.099935 10.460599 38 H 9.977496 10.544083 11.929471 12.766788 12.311239 39 H 8.079407 8.103769 9.386937 10.526608 10.514690 40 H 5.843029 6.072481 7.416201 8.426694 8.268095 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954012 4.025624 45 H 3.453068 4.465904 5.684476 6.107766 5.412155 46 H 3.330316 3.686159 4.787791 5.493327 5.259844 47 H 4.009939 4.749542 5.680966 6.004331 5.435864 48 H 2.665376 3.207374 3.967855 4.285565 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379486 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962740 4.917589 0.000000 35 H 2.820979 7.100334 4.723520 3.483238 0.000000 36 H 7.827508 8.709908 8.492818 5.178803 5.218629 37 H 9.080974 8.294896 9.184189 5.563716 6.814669 38 H 10.967076 9.010696 10.799626 6.946765 8.936831 39 H 9.377401 7.290207 9.403179 4.963134 8.061233 40 H 7.075559 6.407518 7.500462 2.706054 5.604039 41 H 3.371138 5.065908 4.067381 3.174848 4.530688 42 H 3.392059 7.756126 4.611527 6.933902 6.070354 43 H 2.137623 7.874482 3.951338 6.553311 4.571487 44 H 2.793325 5.162499 2.691732 3.639877 2.570032 45 H 4.094746 4.608416 3.796236 2.550676 3.053239 46 H 4.261331 7.302312 6.149635 2.621646 3.063677 47 H 4.435081 8.525005 6.747796 3.870364 2.518516 48 H 3.081858 7.766880 5.619695 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735949 9.997405 7.251273 5.383586 42 H 11.086562 12.184472 13.837500 11.501682 9.447779 43 H 9.711807 11.111837 13.067890 11.482243 9.190488 44 H 5.969987 7.012848 8.966429 8.252740 6.073702 45 H 4.768285 5.425329 7.242688 6.626237 4.572177 46 H 5.815613 6.862952 8.427187 6.311206 3.969924 47 H 5.433503 7.012981 8.901669 7.516338 5.117789 48 H 6.732507 8.112565 9.909021 8.020448 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950429 4.504919 0.000000 45 H 4.540654 7.163326 6.065253 1.773537 0.000000 46 H 3.524337 6.457589 6.095051 4.759629 4.397999 47 H 4.917457 6.927962 6.017024 4.916235 4.842943 48 H 3.562373 5.190799 4.589623 4.422172 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947442648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403499988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000012 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2726. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2726. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1392 609. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000253 -0.000003144 -0.000002015 2 9 -0.000000323 -0.000001583 -0.000000931 3 9 0.000002374 0.000002934 0.000001327 4 8 0.000000665 0.000000784 0.000000307 5 7 -0.000002176 0.000001297 0.000000992 6 7 -0.000002026 0.000001129 0.000001360 7 7 -0.000003085 0.000002491 0.000002205 8 7 0.000000327 -0.000000904 -0.000000667 9 7 -0.000000026 0.000001738 0.000001085 10 6 -0.000002831 0.000002250 0.000002381 11 6 -0.000002379 0.000000857 0.000001169 12 6 -0.000001571 -0.000000512 0.000000087 13 6 0.000000285 0.000000037 -0.000000182 14 6 0.000000784 -0.000001331 -0.000000967 15 6 0.000002425 -0.000000962 -0.000001169 16 6 0.000000393 -0.000001768 -0.000001227 17 6 -0.000000447 -0.000002672 -0.000001794 18 6 0.000000068 -0.000001620 -0.000000984 19 6 0.000000091 0.000001104 0.000000825 20 6 -0.000000014 -0.000000838 -0.000000493 21 6 -0.000000816 -0.000001274 -0.000000816 22 6 -0.000000625 -0.000000713 -0.000000281 23 6 -0.000000160 0.000000556 0.000000342 24 6 0.000000714 0.000000961 0.000000436 25 6 0.000000725 0.000000277 0.000000050 26 6 0.000000502 0.000000360 0.000000075 27 6 0.000001372 0.000001448 0.000000586 28 6 0.000001395 0.000001845 0.000001060 29 6 0.000001293 0.000001154 0.000000355 30 6 0.000000602 -0.000000034 -0.000000128 31 6 0.000000018 -0.000000349 -0.000000156 32 1 -0.000003051 0.000003139 0.000002765 33 1 -0.000002263 0.000000820 0.000001137 34 1 0.000000598 0.000000398 0.000000301 35 1 0.000000363 -0.000001927 -0.000001410 36 1 -0.000000727 -0.000003407 -0.000002019 37 1 -0.000001427 -0.000002157 -0.000001089 38 1 -0.000001375 -0.000001005 -0.000000341 39 1 0.000001344 0.000001821 0.000000901 40 1 0.000001318 0.000000647 0.000000110 41 1 0.000001522 0.000002049 0.000000956 42 1 0.000001488 0.000001474 0.000000626 43 1 0.000000224 -0.000000603 -0.000000457 44 1 -0.000001899 -0.000000997 -0.000000308 45 1 -0.000001768 -0.000000641 0.000000021 46 1 0.000002809 -0.000000360 -0.000000903 47 1 0.000002819 -0.000001921 -0.000001919 48 1 0.000002724 -0.000000843 -0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000052 Search for a local minimum. Step number 37 out of a maximum of 270 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 37 DE= -2.68D-11 DEPred=-1.00D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00302 0.00345 0.00464 0.00675 Eigenvalues --- 0.00870 0.00969 0.01476 0.01550 0.01648 Eigenvalues --- 0.01807 0.01904 0.02043 0.02064 0.02125 Eigenvalues --- 0.02137 0.02152 0.02170 0.02177 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02229 Eigenvalues --- 0.02234 0.02241 0.02249 0.02286 0.02435 Eigenvalues --- 0.02484 0.02538 0.03256 0.03528 0.04566 Eigenvalues --- 0.04790 0.04873 0.05137 0.05482 0.05548 Eigenvalues --- 0.05639 0.05991 0.06569 0.06678 0.07231 Eigenvalues --- 0.07618 0.08443 0.08474 0.09410 0.12463 Eigenvalues --- 0.14966 0.15651 0.15717 0.15906 0.15974 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16015 0.16088 0.16137 0.16768 0.18031 Eigenvalues --- 0.19206 0.20247 0.20569 0.22002 0.22099 Eigenvalues --- 0.22665 0.22957 0.23398 0.23632 0.23960 Eigenvalues --- 0.24276 0.24705 0.24939 0.24973 0.25000 Eigenvalues --- 0.25101 0.25668 0.25775 0.25874 0.26586 Eigenvalues --- 0.27885 0.29139 0.30150 0.30346 0.30782 Eigenvalues --- 0.32327 0.33434 0.34396 0.34494 0.34544 Eigenvalues --- 0.34656 0.34725 0.34951 0.35108 0.35297 Eigenvalues --- 0.35359 0.35388 0.35415 0.35443 0.35457 Eigenvalues --- 0.35779 0.35916 0.35972 0.36501 0.37260 Eigenvalues --- 0.40060 0.41154 0.42052 0.42137 0.42302 Eigenvalues --- 0.43029 0.43729 0.45369 0.45991 0.46420 Eigenvalues --- 0.46593 0.46935 0.47039 0.47203 0.47527 Eigenvalues --- 0.47894 0.48029 0.49225 0.49616 0.52343 Eigenvalues --- 0.52429 0.54063 0.54153 0.55838 0.59393 Eigenvalues --- 0.63940 0.67623 1.25892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.55958283D-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= 2.58232209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001846 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01065 -0.00000 0.00000 -0.00001 -0.00001 -0.01066 D11 3.13832 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.829406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021072 10.794848 2.824872 3 9 0 2.456002 9.486251 0.047735 4 8 0 1.048791 8.394538 4.499218 5 7 0 1.085110 11.153080 5.099839 6 7 0 2.101566 10.866822 5.939407 7 7 0 2.715601 12.471331 4.466379 8 7 0 -0.528667 7.361636 6.475025 9 7 0 3.815385 4.272240 11.916710 10 6 0 3.051862 11.684265 5.520917 11 6 0 1.469568 12.101884 4.227247 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085431 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374614 7.097053 3.444432 16 6 0 -1.518755 7.871975 5.797058 17 6 0 -2.201514 7.295688 8.059297 18 6 0 -0.887685 7.036533 7.763088 19 6 0 3.017358 4.743802 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421219 10.051808 22 6 0 0.857899 5.858342 10.892276 23 6 0 2.035991 5.322357 10.351027 24 6 0 2.253842 5.357318 8.966502 25 6 0 1.297090 5.919456 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807274 0.734076 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021024 11.717457 5.999910 33 1 0 0.817805 12.487736 3.456413 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739548 7.102791 8.976853 37 1 0 -0.985796 6.855625 10.483151 38 1 0 0.698119 5.838336 11.965390 39 1 0 3.166899 4.942147 8.552158 40 1 0 1.457183 5.942072 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533516 10.963862 -0.886767 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972773 11.058201 4.869081 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494569 6.482807 3.647960 47 1 0 -2.270152 6.489642 3.598490 48 1 0 -1.344985 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411577 3.866804 5.493762 2.823405 0.000000 6 N 5.907173 5.167365 6.061634 3.048716 1.349074 7 N 7.601607 5.285945 5.338775 4.404495 2.190333 8 N 2.553900 5.228560 7.398128 2.731131 4.344014 9 N 9.345494 12.620229 13.034816 8.925614 10.063305 10 C 7.189295 5.813293 5.928072 3.984779 2.080283 11 C 6.561148 3.982407 5.028212 3.741047 1.345160 12 C 4.052704 3.007084 5.792978 2.422948 1.441841 13 C 4.016826 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744770 3.804662 5.649729 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246396 17 C 1.715255 6.298880 9.522402 4.944301 5.868540 18 C 2.542001 6.308366 8.758313 4.030753 5.284958 19 C 8.184973 11.505574 12.144595 7.892483 9.066160 20 C 3.980358 7.582251 9.429884 4.688937 5.977464 21 C 4.701046 8.665369 10.768238 6.001726 6.949243 22 C 6.075625 9.886383 11.546416 6.880401 7.851000 23 C 6.760273 10.151401 11.120803 6.682555 7.904207 24 C 6.290454 9.249932 9.830227 5.534752 7.064550 25 C 4.973134 7.935802 8.914523 4.405280 6.053748 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591253 1.356130 4.072672 3.683523 3.629766 32 H 7.980753 6.887597 6.546447 4.704045 3.122217 33 H 6.737321 3.365105 4.828218 4.230256 2.133918 34 H 4.084736 4.770613 5.746293 0.978242 3.221681 35 H 2.857637 2.264066 6.243009 3.360719 4.108189 36 H 2.451637 7.210712 10.602064 6.005775 6.787053 37 H 4.427398 8.674014 11.298853 6.505018 7.192832 38 H 6.777672 10.747562 12.586816 7.899422 8.690918 39 H 7.115920 9.693863 9.668479 5.729897 7.404596 40 H 4.910860 7.321502 7.922402 3.570897 5.580744 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374231 44 H 4.113805 2.312374 6.121512 3.364315 2.072953 45 H 3.469327 3.842016 6.736499 2.721301 2.045092 46 H 4.222536 4.647729 5.539690 2.600252 5.139531 47 H 3.519098 4.381247 6.627522 3.931325 5.937969 48 H 4.645656 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063876 11.132927 7.617552 0.000000 10 C 1.321517 1.358158 5.693473 9.819739 0.000000 11 C 2.203700 1.321466 5.613858 11.222034 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270287 4.339885 2.937316 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830600 3.157551 10.329335 6.704326 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980254 7.992143 2.304925 7.760409 7.300749 18 C 5.189659 7.306777 1.376115 6.856585 6.492209 19 C 8.133343 10.263333 6.471872 1.163200 8.976764 20 C 5.554462 7.784810 2.454832 5.389838 6.772987 21 C 6.440151 8.698786 3.724342 4.831487 7.622082 22 C 7.152796 9.406106 4.867706 3.508834 8.222308 23 C 7.085746 9.284330 5.075383 2.592364 8.052070 24 C 6.288174 8.430510 4.238762 3.509920 7.248390 25 C 5.472128 7.641853 2.858100 4.832864 6.568531 26 C 3.967338 4.235141 4.396091 11.257936 4.550647 27 C 4.298804 4.257278 5.160079 11.410081 4.602545 28 C 5.365823 4.786298 6.515092 12.719897 5.417916 29 C 6.066664 5.267325 7.187959 13.816413 6.113390 30 C 5.836929 5.245073 6.664132 13.699683 6.073653 31 C 4.857157 4.749568 5.331943 12.486021 5.343214 32 H 2.100370 2.150389 6.316533 9.512207 1.081578 33 H 3.231201 2.149868 6.099336 12.167847 3.146228 34 H 3.226171 4.967932 1.880403 8.087027 4.335213 35 H 5.083897 6.090363 3.317868 10.925758 6.120401 36 H 6.843274 8.883931 3.348751 7.721524 8.153148 37 H 6.801994 9.024303 4.065721 5.637403 8.015125 38 H 7.972942 10.212836 5.828340 3.488893 9.013669 39 H 6.562255 8.578221 4.881150 3.491349 7.393093 40 H 5.092104 7.138220 2.510732 5.649224 6.155645 41 H 4.081889 4.318746 4.905998 10.595726 4.391000 42 H 7.004631 5.974122 8.264397 14.814773 6.922388 43 H 6.641724 5.939026 7.426099 14.617254 6.859175 44 H 3.260949 3.970291 4.054735 10.892420 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843787 2.960710 9.583034 6.568127 47 H 6.614493 7.835277 3.473845 10.542458 7.681384 48 H 6.030951 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731832 4.781985 3.914749 4.692568 18 C 6.611853 4.330138 4.227555 3.662337 4.346441 19 C 10.264092 8.881979 8.853049 8.890329 9.230018 20 C 7.309190 5.297182 5.226716 4.916640 5.465132 21 C 8.284072 6.321253 6.463224 6.130106 6.765054 22 C 9.153063 7.397248 7.524130 7.324428 7.873303 23 C 9.153333 7.595890 7.556898 7.515572 7.904608 24 C 8.280386 6.770124 6.534343 6.570257 6.832688 25 C 7.315913 5.579841 5.285414 5.210333 5.525036 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550036 3.557784 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784549 4.699153 29 C 4.497783 5.047838 4.346676 5.135767 5.140033 30 C 4.211038 4.366356 3.844355 4.425841 4.668440 31 C 3.562085 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520940 4.803422 5.819476 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078759 5.685372 5.840862 4.953359 5.698312 37 H 8.525749 6.466301 6.754303 6.299342 7.053583 38 H 9.985291 8.252222 8.484238 8.258637 8.859306 39 H 8.535083 7.239698 6.881954 7.045994 7.166438 40 H 6.780971 5.113714 4.579148 4.582309 4.737382 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322070 6.092904 5.430977 6.189673 6.111666 43 H 4.878642 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518811 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758722 8.697227 29 C 6.577030 8.976718 8.525326 12.815136 9.497482 30 C 5.864280 8.200380 7.933934 12.645334 9.045846 31 C 4.513290 6.828552 6.574299 11.409049 7.713492 32 H 6.746705 7.906522 7.008229 8.765034 7.076475 33 H 5.678325 7.567046 7.153444 11.179738 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240175 9.655018 6.844926 42 H 7.644939 10.048281 9.605401 13.830652 10.570263 43 H 6.509120 8.763068 8.638179 13.544645 9.826012 44 H 3.363223 5.083678 4.955434 9.800543 6.064513 45 H 2.555790 3.869160 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170783 8.520714 5.052545 47 H 2.703542 4.533565 4.422011 9.434063 5.597925 48 H 3.435154 5.727331 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952579 7.852907 6.652483 27 C 8.630678 9.525111 9.274492 8.063499 6.994394 28 C 10.016987 10.909599 10.633866 9.402276 8.360070 29 C 10.782021 11.775740 11.626900 10.449286 9.323771 30 C 10.267609 11.364501 11.379546 10.294636 9.076261 31 C 8.911619 10.034998 10.112535 9.078765 7.825616 32 H 7.833489 8.262556 7.985604 7.237055 6.752420 33 H 9.006935 9.962054 10.018100 9.125028 8.078431 34 H 5.034714 5.924448 5.771271 4.663892 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575012 7.312912 6.347465 42 H 11.860694 12.842017 12.663808 11.466463 10.364415 43 H 11.002199 12.151956 12.249965 11.210277 9.958386 44 H 7.010180 8.165094 8.485535 7.726575 6.498085 45 H 5.332091 6.430291 6.739187 6.041072 4.859695 46 H 6.416949 7.395893 7.258201 6.091582 4.864237 47 H 6.812173 7.961316 8.093341 7.110853 5.799147 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426506 6.208414 6.996519 7.068745 33 H 3.021515 3.488310 3.856533 3.849269 3.420096 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271933 8.291475 9.588156 10.018416 9.197709 37 H 8.273019 9.075965 10.449140 11.099919 10.460582 38 H 9.977484 10.544071 11.929459 12.766776 12.311226 39 H 8.079422 8.103786 9.386955 10.526624 10.514705 40 H 5.843047 6.072502 7.416222 8.426712 8.268111 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107763 5.412154 46 H 3.330319 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004335 5.435865 48 H 2.665377 3.207378 3.967860 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428892 4.962753 4.917607 0.000000 35 H 2.820977 7.100333 4.723512 3.483238 0.000000 36 H 7.827502 8.709917 8.492799 5.178801 5.218629 37 H 9.080956 8.294884 9.184155 5.563702 6.814663 38 H 10.967063 9.010699 10.799608 6.946755 8.936828 39 H 9.377415 7.290290 9.403233 4.963147 8.061237 40 H 7.075575 6.407593 7.500513 2.706077 5.604043 41 H 3.371138 5.065888 4.067405 3.174849 4.530689 42 H 3.392059 7.756091 4.611532 6.933903 6.070353 43 H 2.137623 7.874457 3.951327 6.553312 4.571485 44 H 2.793324 5.162499 2.691723 3.639878 2.570027 45 H 4.094746 4.608421 3.796232 2.550677 3.053244 46 H 4.261333 7.302315 6.149649 2.621642 3.063677 47 H 4.435081 8.525007 6.747799 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735935 9.997394 7.251292 5.383610 42 H 11.086560 12.184456 13.837487 11.501699 9.447798 43 H 9.711802 11.111819 13.067877 11.482256 9.190502 44 H 5.969970 7.012817 8.966408 8.252761 6.073725 45 H 4.768275 5.425300 7.242668 6.626259 4.572206 46 H 5.815618 6.862954 8.427187 6.311192 3.969908 47 H 5.433514 7.012993 8.901676 7.516322 5.117770 48 H 6.732512 8.112566 9.909020 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504918 0.000000 45 H 4.540651 7.163323 6.065253 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927967 6.017024 4.916230 4.842946 48 H 3.562377 5.190805 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737925 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948719168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404776235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000012 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2065 1010. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000258 -0.000003156 -0.000002002 2 9 -0.000000483 -0.000001488 -0.000000914 3 9 0.000002266 0.000002942 0.000001401 4 8 0.000000677 0.000000818 0.000000380 5 7 -0.000002064 0.000000588 0.000000906 6 7 -0.000002388 0.000001638 0.000001580 7 7 -0.000002755 0.000002227 0.000002054 8 7 0.000000383 -0.000000929 -0.000000817 9 7 0.000000039 0.000001694 0.000001147 10 6 -0.000002791 0.000002279 0.000002206 11 6 -0.000002495 0.000001325 0.000001530 12 6 -0.000001398 -0.000000350 0.000000083 13 6 0.000000058 -0.000000100 -0.000000095 14 6 0.000000802 -0.000001261 -0.000001032 15 6 0.000002375 -0.000001090 -0.000001274 16 6 0.000000469 -0.000001711 -0.000001168 17 6 -0.000000441 -0.000002751 -0.000001689 18 6 -0.000000012 -0.000001512 -0.000000999 19 6 -0.000000209 0.000001291 0.000000573 20 6 -0.000000040 -0.000000844 -0.000000589 21 6 -0.000000776 -0.000001345 -0.000000573 22 6 -0.000000686 -0.000000714 -0.000000292 23 6 0.000000095 0.000000427 0.000000374 24 6 0.000000745 0.000000959 0.000000612 25 6 0.000000808 0.000000278 0.000000018 26 6 0.000000604 0.000000269 0.000000075 27 6 0.000001235 0.000001439 0.000000701 28 6 0.000001570 0.000001859 0.000000828 29 6 0.000001240 0.000001129 0.000000453 30 6 0.000000522 -0.000000008 -0.000000108 31 6 0.000000225 -0.000000392 -0.000000337 32 1 -0.000003081 0.000003104 0.000002754 33 1 -0.000002305 0.000000852 0.000001069 34 1 0.000000570 0.000000495 0.000000150 35 1 0.000000400 -0.000001993 -0.000001371 36 1 -0.000000797 -0.000003397 -0.000002041 37 1 -0.000001436 -0.000002193 -0.000001091 38 1 -0.000001406 -0.000001018 -0.000000372 39 1 0.000001331 0.000001871 0.000000875 40 1 0.000001341 0.000000667 0.000000107 41 1 0.000001548 0.000002027 0.000000977 42 1 0.000001502 0.000001468 0.000000611 43 1 0.000000244 -0.000000604 -0.000000453 44 1 -0.000001856 -0.000001020 -0.000000199 45 1 -0.000001747 -0.000000690 -0.000000063 46 1 0.000002816 -0.000000351 -0.000000889 47 1 0.000002842 -0.000001886 -0.000001905 48 1 0.000002719 -0.000000842 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001417 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 0.000000042 Search for a local minimum. Step number 38 out of a maximum of 270 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 38 DE= 7.82D-11 DEPred=-9.83D-12 R=-7.96D+00 Trust test=-7.96D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00291 0.00305 0.00439 0.00702 Eigenvalues --- 0.00866 0.00963 0.01460 0.01556 0.01649 Eigenvalues --- 0.01807 0.01904 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02154 0.02170 0.02178 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02229 Eigenvalues --- 0.02234 0.02241 0.02250 0.02286 0.02439 Eigenvalues --- 0.02482 0.02539 0.03234 0.03524 0.04571 Eigenvalues --- 0.04789 0.04870 0.05136 0.05502 0.05555 Eigenvalues --- 0.05639 0.05990 0.06564 0.06692 0.07266 Eigenvalues --- 0.07663 0.08444 0.08473 0.09446 0.12510 Eigenvalues --- 0.15109 0.15649 0.15766 0.15905 0.15973 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16017 0.16089 0.16135 0.16809 0.18007 Eigenvalues --- 0.19240 0.20227 0.20592 0.22013 0.22136 Eigenvalues --- 0.22670 0.22959 0.23399 0.23633 0.23962 Eigenvalues --- 0.24270 0.24702 0.24934 0.24969 0.25001 Eigenvalues --- 0.25099 0.25696 0.25815 0.25879 0.26586 Eigenvalues --- 0.28014 0.29118 0.30143 0.30338 0.30777 Eigenvalues --- 0.32584 0.33461 0.34405 0.34497 0.34544 Eigenvalues --- 0.34658 0.34730 0.34965 0.35135 0.35299 Eigenvalues --- 0.35360 0.35390 0.35423 0.35438 0.35458 Eigenvalues --- 0.35801 0.35916 0.35974 0.36507 0.37278 Eigenvalues --- 0.40035 0.41142 0.42004 0.42128 0.42312 Eigenvalues --- 0.43087 0.43749 0.45370 0.46017 0.46435 Eigenvalues --- 0.46647 0.46931 0.47079 0.47219 0.47550 Eigenvalues --- 0.47902 0.48030 0.49352 0.49634 0.52286 Eigenvalues --- 0.52419 0.54041 0.54143 0.55866 0.59418 Eigenvalues --- 0.64049 0.67636 1.25866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.95631084D-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= 2.58796728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.594837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980896 6.702270 2 9 0 -2.021069 10.794863 2.824875 3 9 0 2.455982 9.486224 0.047722 4 8 0 1.048787 8.394543 4.499216 5 7 0 1.085121 11.153077 5.099841 6 7 0 2.101565 10.866820 5.939424 7 7 0 2.715635 12.471298 4.466378 8 7 0 -0.528668 7.361647 6.475029 9 7 0 3.815393 4.272259 11.916713 10 6 0 3.051875 11.684245 5.520931 11 6 0 1.469600 12.101864 4.227239 12 6 0 -0.145200 10.402459 5.142132 13 6 0 -0.085434 9.167050 4.200851 14 6 0 -1.387759 8.319444 4.369449 15 6 0 -1.374626 7.097065 3.444434 16 6 0 -1.518758 7.871982 5.797061 17 6 0 -2.201520 7.295675 8.059293 18 6 0 -0.887688 7.036532 7.763089 19 6 0 3.017365 4.743819 11.213991 20 6 0 0.112753 6.453842 8.663789 21 6 0 -0.089418 6.421174 10.051804 22 6 0 0.857877 5.858302 10.892272 23 6 0 2.035996 5.322368 10.351028 24 6 0 2.253870 5.357377 8.966509 25 6 0 1.297115 5.919509 8.134991 26 6 0 0.058478 9.646034 2.765252 27 6 0 1.199041 9.328116 2.028187 28 6 0 1.343959 9.807258 0.734068 29 6 0 0.385391 10.606013 0.126382 30 6 0 -0.757888 10.929727 0.851248 31 6 0 -0.900403 10.449186 2.143916 32 1 0 4.021032 11.717432 5.999934 33 1 0 0.817849 12.487712 3.456393 34 1 0 0.858014 7.949093 5.349003 35 1 0 -2.243733 8.952926 4.122449 36 1 0 -2.739557 7.102770 8.976846 37 1 0 -0.985841 6.855538 10.483146 38 1 0 0.698079 5.838258 11.965382 39 1 0 3.166947 4.942246 8.552168 40 1 0 1.457227 5.942161 7.062415 41 1 0 1.969902 8.712409 2.474858 42 1 0 0.533503 10.963846 -0.886776 43 1 0 -1.539964 11.550726 0.427232 44 1 0 -0.972763 11.058215 4.869079 45 1 0 -0.281767 10.076409 6.174458 46 1 0 -0.494580 6.482817 3.647956 47 1 0 -2.270163 6.489655 3.598497 48 1 0 -1.345002 7.410133 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889062 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624300 4.241342 4.794557 0.000000 5 N 5.411593 3.866809 5.493775 2.823399 0.000000 6 N 5.907180 5.167370 6.061668 3.048721 1.349074 7 N 7.601625 5.285956 5.338783 4.404475 2.190333 8 N 2.553900 5.228562 7.398124 2.731130 4.344007 9 N 9.345495 12.620229 13.034814 8.925614 10.063288 10 C 7.189304 5.813302 5.928103 3.984772 2.080283 11 C 6.561170 3.982417 5.028209 3.741028 1.345160 12 C 4.052723 3.007083 5.792983 2.422947 1.441841 13 C 4.016833 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985715 5.900259 2.441155 3.831198 15 C 3.744760 3.804663 5.649717 2.944307 5.024138 16 C 1.735872 4.198743 7.173509 2.923997 4.246396 17 C 1.715255 6.298890 9.522401 4.944306 5.868553 18 C 2.542001 6.308372 8.758311 4.030756 5.284960 19 C 8.184974 11.505574 12.144593 7.892483 9.066145 20 C 3.980358 7.582254 9.429882 4.688938 5.977460 21 C 4.701045 8.665388 10.768253 6.001744 6.949273 22 C 6.075625 9.886398 11.546430 6.880416 7.851021 23 C 6.760274 10.151402 11.120801 6.682555 7.904194 24 C 6.290456 9.249920 9.830208 5.534735 7.064504 25 C 4.973137 7.935790 8.914503 4.405260 6.053702 26 C 5.253770 2.376527 3.627470 2.356603 2.962344 27 C 6.423371 3.627006 2.350987 2.645774 3.574706 28 C 7.601943 4.082922 1.345633 4.032274 4.575828 29 C 7.846449 3.620577 2.355306 4.944934 5.052148 30 C 6.923787 2.347130 3.613629 4.795718 4.636498 31 C 5.591261 1.356130 4.072672 3.683523 3.629774 32 H 7.980757 6.887607 6.546488 4.704040 3.122217 33 H 6.737350 3.365116 4.828194 4.230231 2.133919 34 H 4.084739 4.770613 5.746291 0.978242 3.221672 35 H 2.857638 2.264070 6.243007 3.360719 4.108190 36 H 2.451636 7.210723 10.602063 6.005780 6.787069 37 H 4.427396 8.674047 11.298882 6.505049 7.192892 38 H 6.777671 10.747585 12.586839 7.899444 8.690958 39 H 7.115923 9.693840 9.668445 5.729867 7.404524 40 H 4.910865 7.321476 7.922363 3.570853 5.580663 41 H 6.562427 4.515194 2.593464 2.246668 3.691914 42 H 8.885291 4.508963 2.598573 5.989638 6.014955 43 H 7.364752 2.559586 4.513732 5.765777 5.374242 44 H 4.113832 2.312373 6.121514 3.364315 2.072954 45 H 3.469343 3.842012 6.736504 2.721302 2.045091 46 H 4.222528 4.647728 5.539672 2.600254 5.139528 47 H 3.519080 4.381251 6.627510 3.931326 5.937969 48 H 4.645646 3.477942 4.927399 3.334120 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414888 6.377203 0.000000 9 N 9.063852 11.132888 7.617552 0.000000 10 C 1.321517 1.358158 5.693456 9.819700 0.000000 11 C 2.203699 1.321466 5.613848 11.222008 2.086058 12 C 2.428839 3.594595 3.342185 9.957941 3.465220 13 C 3.270293 4.339878 2.937315 9.935288 4.233389 14 C 4.596665 5.838247 2.467565 10.020663 5.688422 15 C 5.702626 6.830592 3.157555 10.329343 6.704325 16 C 4.700645 6.391753 1.303979 8.880389 5.958211 17 C 5.980257 7.992154 2.304925 7.760410 7.300753 18 C 5.189653 7.306772 1.376115 6.856586 6.492200 19 C 8.133320 10.263297 6.471873 1.163200 8.976728 20 C 5.554450 7.784795 2.454832 5.389838 6.772969 21 C 6.440175 8.698811 3.724346 4.831487 7.622103 22 C 7.152812 9.406120 4.867709 3.508833 8.222320 23 C 7.085725 9.284300 5.075385 2.592364 8.052039 24 C 6.288116 8.430437 4.238760 3.509920 7.248315 25 C 5.472069 7.641784 2.858097 4.832864 6.568460 26 C 3.967354 4.235143 4.396090 11.257935 4.550659 27 C 4.298830 4.257279 5.160076 11.410080 4.602565 28 C 5.365853 4.786308 6.515089 12.719896 5.417944 29 C 6.066691 5.267342 7.187957 13.816412 6.113418 30 C 5.836949 5.245090 6.664132 13.699682 6.073676 31 C 4.857171 4.749578 5.331943 12.486020 5.343229 32 H 2.100370 2.150389 6.316514 9.512158 1.081578 33 H 3.231201 2.149867 6.099329 12.167824 3.146228 34 H 3.226166 4.967909 1.880403 8.087027 4.335198 35 H 5.083897 6.090366 3.317868 10.925758 6.120402 36 H 6.843279 8.883948 3.348752 7.721527 8.153155 37 H 6.802049 9.024366 4.065729 5.637401 8.015182 38 H 7.972978 10.212875 5.828345 3.488892 9.013705 39 H 6.562168 8.578111 4.881145 3.491350 7.392982 40 H 5.092009 7.138112 2.510725 5.649223 6.155535 41 H 4.081917 4.318740 4.905994 10.595725 4.391018 42 H 7.004659 5.974142 8.264395 14.814772 6.922419 43 H 6.641741 5.939047 7.426099 14.617253 6.859197 44 H 3.260946 3.970296 4.054739 10.892418 4.124868 45 H 2.521957 4.199696 2.742487 9.135008 3.758378 46 H 5.586616 6.843771 2.960717 9.583045 6.568122 47 H 6.614494 7.835270 3.473847 10.542464 7.681381 48 H 6.030962 6.810600 4.158692 11.273451 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321439 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809511 3.913988 2.553238 1.532983 0.000000 16 C 5.411702 2.952780 2.505894 1.501818 2.481154 17 C 7.159694 4.731849 4.781991 3.914749 4.692561 18 C 6.611855 4.330146 4.227559 3.662338 4.346441 19 C 10.264069 8.881976 8.853048 8.890330 9.230025 20 C 7.309183 5.297187 5.226719 4.916641 5.465135 21 C 8.284102 6.321284 6.463243 6.130113 6.765052 22 C 9.153083 7.397273 7.524145 7.324433 7.873303 23 C 9.153314 7.595890 7.556899 7.515574 7.904615 24 C 8.280329 6.770099 6.534328 6.570255 6.832701 25 C 7.315858 5.579813 5.285397 5.210330 5.525048 26 C 3.187440 2.502643 1.520225 2.534737 3.002053 27 C 3.550030 3.557787 2.529089 3.631868 3.688782 28 C 4.181298 4.690724 3.804158 4.784546 4.699143 29 C 4.497789 5.047842 4.346676 5.135764 5.140024 30 C 4.211048 4.366358 3.844355 4.425840 4.668435 31 C 3.562091 3.092218 2.557153 3.118704 3.626700 32 H 3.130502 4.452243 5.157927 6.592407 7.549272 33 H 1.080677 2.849115 3.520928 4.803419 5.819465 34 H 4.344870 2.658616 1.921397 2.477939 3.055817 35 H 4.869870 2.746769 2.170311 1.093160 2.158535 36 H 8.078781 5.685391 5.840869 4.953358 5.698303 37 H 8.525813 6.466356 6.754335 6.299353 7.053577 38 H 9.985332 8.252260 8.484261 8.258644 8.859304 39 H 8.534994 7.239654 6.881926 7.045988 7.166455 40 H 6.780879 5.113660 4.579111 4.582301 4.737402 41 H 3.848317 3.800562 2.722160 3.875279 3.838657 42 H 5.322078 6.092908 5.430977 6.189670 6.111656 43 H 4.878656 5.049175 4.694441 5.099551 5.382002 44 H 2.732453 1.090612 2.193259 2.814732 4.228690 45 H 3.310803 1.091172 2.181881 2.751036 4.186152 46 H 5.980573 4.209301 2.770957 2.165992 1.092338 47 H 6.773333 4.712570 3.507752 2.172817 1.093009 48 H 5.769068 4.233953 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451318 2.424050 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717761 1.402801 26 C 3.850558 6.217609 5.716914 10.206269 6.707144 27 C 4.869412 7.215877 6.518811 10.425981 7.312502 28 C 6.129791 8.516890 7.878090 11.758720 8.697227 29 C 6.577028 8.976721 8.525328 12.815135 9.497482 30 C 5.864281 8.200386 7.933937 12.645333 9.045848 31 C 4.513292 6.828559 6.574303 11.409048 7.713495 32 H 6.746697 7.906520 7.008215 8.764988 7.076451 33 H 5.678329 7.567069 7.153450 11.179717 8.001358 34 H 2.419865 4.139249 3.115775 7.023864 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941902 37 H 4.824578 2.747118 2.727839 4.584665 2.162945 38 H 6.862841 5.078314 4.648633 2.672353 3.409116 39 H 6.174933 5.882346 4.631279 2.673397 3.409616 40 H 3.765875 4.026437 2.680899 4.594087 2.152632 41 H 4.890204 7.112933 6.240174 9.655016 6.844925 42 H 7.644938 10.048283 9.605402 13.830650 10.570263 43 H 6.509122 8.763075 8.638183 13.544645 9.826015 44 H 3.363233 5.083701 4.955448 9.800542 6.064522 45 H 2.555792 3.869178 3.483064 8.044730 4.413095 46 H 2.756333 4.799404 4.170785 8.520725 5.052550 47 H 2.703539 4.533551 4.422006 9.434068 5.597924 48 H 3.435153 5.727324 5.397952 10.191634 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401994 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969658 9.001912 8.952579 7.852892 6.652466 27 C 8.630694 9.525125 9.274492 8.063482 6.994374 28 C 10.017004 10.909613 10.633865 9.402258 8.360051 29 C 10.782038 11.775755 11.626899 10.449269 9.323753 30 C 10.267626 11.364516 11.379547 10.294621 9.076246 31 C 8.911637 10.035014 10.112536 9.078751 7.825601 32 H 7.833505 8.262562 7.985564 7.236969 6.752341 33 H 9.006968 9.962077 10.018085 9.124977 8.078383 34 H 5.034730 5.924461 5.771272 4.663877 3.474730 35 H 6.797654 8.063943 8.384046 7.524713 6.151399 36 H 2.939957 4.261349 5.278647 5.289689 4.289935 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150663 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179283 8.957421 8.575010 7.312893 6.347443 42 H 11.860711 12.842032 12.663807 11.466446 10.364397 43 H 11.002218 12.151971 12.249966 11.210263 9.958372 44 H 7.010214 8.165121 8.485537 7.726554 6.498063 45 H 5.332125 6.430318 6.739189 6.041048 4.859668 46 H 6.416948 7.395895 7.258211 6.091600 4.864254 47 H 6.812159 7.961306 8.093345 7.110870 5.799165 48 H 7.819360 8.911870 8.890893 7.766409 6.490081 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518668 5.426532 6.208449 6.996553 7.068772 33 H 3.021499 3.488285 3.856512 3.849258 3.420095 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047147 5.008248 5.060982 4.100761 36 H 7.271939 8.291477 9.588157 10.018419 9.197715 37 H 8.273050 9.075995 10.449170 11.099950 10.460614 38 H 9.977507 10.544094 11.929483 12.766800 12.311250 39 H 8.079394 8.103755 9.386923 10.526594 10.514677 40 H 5.843012 6.072463 7.416185 8.426678 8.268080 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902083 4.954012 4.025624 45 H 3.453068 4.465905 5.684477 6.107766 5.412154 46 H 3.330312 3.686154 4.787785 5.493321 5.259840 47 H 4.009937 4.749539 5.680962 6.004328 5.435862 48 H 2.665375 3.207372 3.967851 4.285562 3.888861 31 32 33 34 35 31 C 0.000000 32 H 6.379487 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962739 4.917586 0.000000 35 H 2.820979 7.100333 4.723519 3.483238 0.000000 36 H 7.827510 8.709918 8.492828 5.178805 5.218629 37 H 9.080989 8.294937 9.184222 5.563730 6.814675 38 H 10.967087 9.010731 10.799652 6.946775 8.936835 39 H 9.377389 7.290165 9.403151 4.963121 8.061229 40 H 7.075544 6.407474 7.500430 2.706033 5.604035 41 H 3.371138 5.065912 4.067377 3.174847 4.530687 42 H 3.392059 7.756129 4.611523 6.933902 6.070353 43 H 2.137623 7.874483 3.951334 6.553311 4.571486 44 H 2.793324 5.162499 2.691735 3.639878 2.570031 45 H 4.094745 4.608416 3.796237 2.550676 3.053238 46 H 4.261328 7.302311 6.149629 2.621647 3.063677 47 H 4.435080 8.525004 6.747793 3.870365 2.518517 48 H 3.081855 7.766881 5.619690 3.722221 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324991 0.000000 38 H 4.727333 2.463223 0.000000 39 H 6.303571 4.963367 4.306760 0.000000 40 H 4.756580 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735964 9.997416 7.251258 5.383567 42 H 11.086563 12.184488 13.837512 11.501668 9.447764 43 H 9.711809 11.111852 13.067901 11.482230 9.190474 44 H 5.969996 7.012875 8.966448 8.252722 6.073680 45 H 4.768295 5.425359 7.242709 6.626218 4.572152 46 H 5.815611 6.862949 8.427186 6.311215 3.969935 47 H 5.433496 7.012970 8.901660 7.516349 5.117804 48 H 6.732503 8.112564 9.909021 8.020454 5.636359 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950430 4.504918 0.000000 45 H 4.540655 7.163326 6.065252 1.773537 0.000000 46 H 3.524331 6.457583 6.095047 4.759628 4.398000 47 H 4.917454 6.927959 6.017022 4.916235 4.842943 48 H 3.562372 5.190795 4.589619 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946921144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402978453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000180 -0.000003159 -0.000002038 2 9 -0.000000418 -0.000001538 -0.000000923 3 9 0.000002280 0.000002964 0.000001381 4 8 0.000000614 0.000000841 0.000000234 5 7 -0.000002113 0.000000980 0.000000900 6 7 -0.000002156 0.000001309 0.000001507 7 7 -0.000003023 0.000002435 0.000002310 8 7 0.000000420 -0.000000944 -0.000000622 9 7 -0.000000054 0.000001768 0.000001065 10 6 -0.000002791 0.000002261 0.000002149 11 6 -0.000002267 0.000001108 0.000001314 12 6 -0.000001607 -0.000000592 0.000000111 13 6 0.000000362 -0.000000001 -0.000000151 14 6 0.000000754 -0.000001437 -0.000000941 15 6 0.000002472 -0.000000987 -0.000001187 16 6 0.000000353 -0.000001629 -0.000001265 17 6 -0.000000483 -0.000002692 -0.000001760 18 6 0.000000009 -0.000001580 -0.000001017 19 6 0.000000274 0.000000972 0.000000978 20 6 0.000000003 -0.000000867 -0.000000421 21 6 -0.000000841 -0.000001242 -0.000000839 22 6 -0.000000745 -0.000000645 -0.000000248 23 6 -0.000000208 0.000000591 0.000000311 24 6 0.000000750 0.000000952 0.000000294 25 6 0.000000692 0.000000278 0.000000031 26 6 0.000000499 0.000000339 0.000000121 27 6 0.000001354 0.000001477 0.000000564 28 6 0.000001522 0.000001816 0.000000989 29 6 0.000001250 0.000001158 0.000000412 30 6 0.000000609 -0.000000019 -0.000000204 31 6 0.000000106 -0.000000378 -0.000000185 32 1 -0.000003103 0.000003121 0.000002738 33 1 -0.000002322 0.000000805 0.000001102 34 1 0.000000502 0.000000448 0.000000309 35 1 0.000000368 -0.000001931 -0.000001395 36 1 -0.000000703 -0.000003415 -0.000002046 37 1 -0.000001409 -0.000002147 -0.000001103 38 1 -0.000001362 -0.000001002 -0.000000311 39 1 0.000001363 0.000001796 0.000000900 40 1 0.000001307 0.000000636 0.000000107 41 1 0.000001533 0.000002040 0.000000964 42 1 0.000001489 0.000001472 0.000000630 43 1 0.000000234 -0.000000605 -0.000000463 44 1 -0.000001882 -0.000000985 -0.000000307 45 1 -0.000001759 -0.000000645 0.000000036 46 1 0.000002784 -0.000000359 -0.000000905 47 1 0.000002804 -0.000001925 -0.000001922 48 1 0.000002719 -0.000000842 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000057 Search for a local minimum. Step number 39 out of a maximum of 270 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 39 DE= -3.41D-11 DEPred=-1.59D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00301 0.00348 0.00471 0.00673 Eigenvalues --- 0.00872 0.00969 0.01466 0.01555 0.01648 Eigenvalues --- 0.01807 0.01904 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02154 0.02170 0.02178 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02220 0.02229 Eigenvalues --- 0.02234 0.02241 0.02252 0.02285 0.02435 Eigenvalues --- 0.02484 0.02542 0.03244 0.03538 0.04571 Eigenvalues --- 0.04798 0.04873 0.05138 0.05496 0.05547 Eigenvalues --- 0.05639 0.05995 0.06570 0.06681 0.07216 Eigenvalues --- 0.07612 0.08451 0.08468 0.09439 0.12472 Eigenvalues --- 0.14926 0.15601 0.15749 0.15900 0.15975 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16016 0.16089 0.16126 0.16782 0.18032 Eigenvalues --- 0.19238 0.20188 0.20686 0.22001 0.22105 Eigenvalues --- 0.22679 0.22959 0.23396 0.23639 0.23960 Eigenvalues --- 0.24259 0.24698 0.24935 0.24963 0.24997 Eigenvalues --- 0.25097 0.25686 0.25785 0.25878 0.26550 Eigenvalues --- 0.28017 0.29103 0.30149 0.30325 0.30749 Eigenvalues --- 0.32529 0.33453 0.34391 0.34494 0.34533 Eigenvalues --- 0.34659 0.34709 0.34962 0.35116 0.35298 Eigenvalues --- 0.35360 0.35389 0.35416 0.35435 0.35458 Eigenvalues --- 0.35790 0.35916 0.35970 0.36504 0.37286 Eigenvalues --- 0.40073 0.41124 0.41991 0.42131 0.42308 Eigenvalues --- 0.43064 0.43754 0.45370 0.45907 0.46438 Eigenvalues --- 0.46631 0.46933 0.47053 0.47192 0.47523 Eigenvalues --- 0.47897 0.48005 0.49337 0.49582 0.52196 Eigenvalues --- 0.52420 0.54118 0.54137 0.55843 0.59388 Eigenvalues --- 0.63919 0.67621 1.25832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.66474466D-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= 2.46495923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003170 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.218259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980905 6.702271 2 9 0 -2.021072 10.794849 2.824871 3 9 0 2.456002 9.486251 0.047735 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085110 11.153079 5.099839 6 7 0 2.101566 10.866822 5.939407 7 7 0 2.715601 12.471331 4.466380 8 7 0 -0.528667 7.361636 6.475025 9 7 0 3.815385 4.272240 11.916710 10 6 0 3.051862 11.684265 5.520917 11 6 0 1.469568 12.101885 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085431 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097053 3.444432 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201514 7.295687 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017358 4.743803 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421221 10.051808 22 6 0 0.857900 5.858345 10.892276 23 6 0 2.035991 5.322357 10.351027 24 6 0 2.253841 5.357317 8.966502 25 6 0 1.297089 5.919454 8.134984 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807274 0.734077 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021024 11.717457 5.999910 33 1 0 0.817804 12.487737 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739548 7.102789 8.976852 37 1 0 -0.985794 6.855629 10.483151 38 1 0 0.698121 5.838340 11.965390 39 1 0 3.166898 4.942144 8.552158 40 1 0 1.457181 5.942069 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533517 10.963862 -0.886767 43 1 0 -1.539960 11.550722 0.427233 44 1 0 -0.972773 11.058200 4.869082 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494569 6.482807 3.647959 47 1 0 -2.270152 6.489642 3.598489 48 1 0 -1.344985 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411578 3.866805 5.493762 2.823405 0.000000 6 N 5.907174 5.167365 6.061634 3.048717 1.349074 7 N 7.601608 5.285945 5.338775 4.404495 2.190333 8 N 2.553900 5.228561 7.398128 2.731131 4.344014 9 N 9.345494 12.620230 13.034815 8.925614 10.063304 10 C 7.189295 5.813294 5.928072 3.984780 2.080283 11 C 6.561149 3.982408 5.028213 3.741048 1.345160 12 C 4.052705 3.007085 5.792978 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744770 3.804662 5.649729 2.944305 5.024139 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298881 9.522402 4.944301 5.868540 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505574 12.144594 7.892483 9.066159 20 C 3.980358 7.582251 9.429883 4.688937 5.977463 21 C 4.701046 8.665370 10.768237 6.001726 6.949240 22 C 6.075625 9.886383 11.546415 6.880401 7.850998 23 C 6.760273 10.151401 11.120802 6.682555 7.904206 24 C 6.290453 9.249933 9.830227 5.534753 7.064551 25 C 4.973134 7.935803 8.914523 4.405281 6.053749 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082923 1.345633 4.032274 4.575815 29 C 7.846446 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980754 6.887598 6.546447 4.704045 3.122217 33 H 6.737322 3.365105 4.828220 4.230256 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005775 6.787053 37 H 4.427398 8.674014 11.298852 6.505017 7.192828 38 H 6.777672 10.747562 12.586814 7.899421 8.690915 39 H 7.115920 9.693865 9.668479 5.729899 7.404598 40 H 4.910860 7.321504 7.922402 3.570899 5.580747 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113806 2.312376 6.121512 3.364315 2.072953 45 H 3.469328 3.842018 6.736499 2.721301 2.045092 46 H 4.222536 4.647730 5.539689 2.600252 5.139532 47 H 3.519098 4.381248 6.627522 3.931325 5.937970 48 H 4.645656 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063875 11.132926 7.617552 0.000000 10 C 1.321517 1.358158 5.693472 9.819738 0.000000 11 C 2.203699 1.321466 5.613858 11.222033 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465221 13 C 3.270288 4.339885 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830600 3.157551 10.329335 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958217 17 C 5.980254 7.992144 2.304926 7.760409 7.300750 18 C 5.189659 7.306777 1.376115 6.856585 6.492209 19 C 8.133342 10.263332 6.471872 1.163200 8.976763 20 C 5.554462 7.784809 2.454832 5.389838 6.772987 21 C 6.440149 8.698784 3.724341 4.831487 7.622079 22 C 7.152794 9.406103 4.867705 3.508833 8.222306 23 C 7.085745 9.284329 5.075383 2.592364 8.052070 24 C 6.288174 8.430511 4.238762 3.509920 7.248391 25 C 5.472129 7.641854 2.858101 4.832864 6.568533 26 C 3.967338 4.235141 4.396091 11.257936 4.550647 27 C 4.298804 4.257278 5.160078 11.410081 4.602545 28 C 5.365823 4.786298 6.515091 12.719896 5.417916 29 C 6.066664 5.267325 7.187959 13.816413 6.113390 30 C 5.836930 5.245073 6.664132 13.699683 6.073653 31 C 4.857158 4.749568 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316533 9.512206 1.081578 33 H 3.231201 2.149868 6.099336 12.167846 3.146228 34 H 3.226171 4.967932 1.880403 8.087027 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843274 8.883932 3.348751 7.721523 8.153149 37 H 6.801991 9.024299 4.065721 5.637403 8.015121 38 H 7.972939 10.212833 5.828340 3.488893 9.013666 39 H 6.562257 8.578223 4.881150 3.491349 7.393095 40 H 5.092107 7.138223 2.510733 5.649224 6.155648 41 H 4.081889 4.318746 4.905997 10.595726 4.391000 42 H 7.004631 5.974122 8.264397 14.814773 6.922388 43 H 6.641725 5.939026 7.426099 14.617254 6.859175 44 H 3.260949 3.970291 4.054734 10.892419 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843787 2.960710 9.583034 6.568128 47 H 6.614493 7.835277 3.473845 10.542458 7.681384 48 H 6.030952 6.810604 4.158687 11.273441 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731832 4.781985 3.914749 4.692568 18 C 6.611853 4.330137 4.227555 3.662337 4.346442 19 C 10.264092 8.881978 8.853049 8.890328 9.230018 20 C 7.309190 5.297181 5.226716 4.916640 5.465132 21 C 8.284069 6.321251 6.463223 6.130106 6.765055 22 C 9.153061 7.397247 7.524130 7.324428 7.873303 23 C 9.153333 7.595889 7.556898 7.515572 7.904608 24 C 8.280387 6.770125 6.534343 6.570258 6.832689 25 C 7.315915 5.579841 5.285415 5.210334 5.525036 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557784 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135767 5.140033 30 C 4.211039 4.366357 3.844356 4.425841 4.668440 31 C 3.562085 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520940 4.803422 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685372 5.840862 4.953359 5.698311 37 H 8.525745 6.466298 6.754301 6.299341 7.053584 38 H 9.985287 8.252220 8.484237 8.258636 8.859307 39 H 8.535085 7.239699 6.881955 7.045995 7.166439 40 H 6.780973 5.113716 4.579149 4.582309 4.737382 41 H 3.848330 3.800558 2.722160 3.875283 3.838665 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878643 5.049174 4.694441 5.099552 5.382006 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815136 9.497482 30 C 5.864281 8.200381 7.933934 12.645333 9.045846 31 C 4.513290 6.828553 6.574300 11.409049 7.713492 32 H 6.746706 7.906523 7.008229 8.765033 7.076474 33 H 5.678325 7.567046 7.153444 11.179737 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048281 9.605401 13.830651 10.570263 43 H 6.509121 8.763069 8.638179 13.544645 9.826013 44 H 3.363223 5.083678 4.955434 9.800542 6.064512 45 H 2.555790 3.869160 3.483054 8.044729 4.413088 46 H 2.756332 4.799409 4.170783 8.520714 5.052546 47 H 2.703542 4.533565 4.422011 9.434064 5.597926 48 H 3.435154 5.727331 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001896 8.952578 7.852908 6.652484 27 C 8.630677 9.525110 9.274492 8.063500 6.994394 28 C 10.016986 10.909597 10.633865 9.402276 8.360070 29 C 10.782020 11.775739 11.626899 10.449286 9.323771 30 C 10.267608 11.364500 11.379546 10.294637 9.076262 31 C 8.911618 10.034998 10.112535 9.078766 7.825617 32 H 7.833487 8.262553 7.985604 7.237056 6.752422 33 H 9.006933 9.962052 10.018100 9.125029 8.078432 34 H 5.034713 5.924447 5.771271 4.663893 3.474750 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575011 7.312912 6.347465 42 H 11.860693 12.842016 12.663807 11.466463 10.364415 43 H 11.002199 12.151956 12.249965 11.210277 9.958387 44 H 7.010178 8.165092 8.485534 7.726575 6.498085 45 H 5.332089 6.430289 6.739186 6.041072 4.859696 46 H 6.416949 7.395894 7.258201 6.091583 4.864237 47 H 6.812174 7.961317 8.093342 7.110853 5.799147 48 H 7.819360 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426506 6.208414 6.996519 7.068745 33 H 3.021516 3.488311 3.856535 3.849271 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273017 9.075963 10.449138 11.099917 10.460580 38 H 9.977483 10.544070 11.929457 12.766775 12.311225 39 H 8.079423 8.103787 9.386956 10.526625 10.514706 40 H 5.843048 6.072503 7.416223 8.426714 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972484 4.902081 4.954012 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330320 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962753 4.917607 0.000000 35 H 2.820978 7.100334 4.723513 3.483238 0.000000 36 H 7.827503 8.709918 8.492800 5.178801 5.218629 37 H 9.080955 8.294881 9.184151 5.563701 6.814663 38 H 10.967062 9.010696 10.799605 6.946754 8.936827 39 H 9.377416 7.290292 9.403234 4.963148 8.061237 40 H 7.075576 6.407596 7.500516 2.706079 5.604044 41 H 3.371138 5.065887 4.067406 3.174848 4.530689 42 H 3.392059 7.756090 4.611534 6.933902 6.070354 43 H 2.137623 7.874457 3.951328 6.553312 4.571486 44 H 2.793325 5.162499 2.691722 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550676 3.053245 46 H 4.261334 7.302315 6.149650 2.621642 3.063677 47 H 4.435081 8.525008 6.747799 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735933 9.997392 7.251293 5.383611 42 H 11.086561 12.184455 13.837486 11.501700 9.447799 43 H 9.711803 11.111818 13.067876 11.482258 9.190504 44 H 5.969971 7.012814 8.966405 8.252762 6.073726 45 H 4.768275 5.425296 7.242665 6.626260 4.572207 46 H 5.815617 6.862955 8.427188 6.311192 3.969907 47 H 5.433513 7.012994 8.901677 7.516322 5.117769 48 H 6.732512 8.112566 9.909021 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927967 6.017024 4.916230 4.842947 48 H 3.562377 5.190805 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948195687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404252810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000028 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2582 478. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000388 -0.000003134 -0.000001979 2 9 -0.000000436 -0.000001513 -0.000000888 3 9 0.000002330 0.000002922 0.000001362 4 8 0.000000691 0.000000772 0.000000463 5 7 -0.000001947 0.000000635 0.000001173 6 7 -0.000002553 0.000001669 0.000001279 7 7 -0.000002547 0.000002448 0.000002097 8 7 0.000000284 -0.000000913 -0.000000783 9 7 -0.000000044 0.000001743 0.000001069 10 6 -0.000002806 0.000002160 0.000002324 11 6 -0.000002765 0.000000970 0.000001464 12 6 -0.000001307 -0.000000227 0.000000078 13 6 0.000000016 -0.000000049 -0.000000157 14 6 0.000000815 -0.000001214 -0.000001089 15 6 0.000002375 -0.000001073 -0.000001274 16 6 0.000000666 -0.000001811 -0.000001053 17 6 -0.000000412 -0.000002754 -0.000001676 18 6 0.000000091 -0.000001498 -0.000001150 19 6 0.000000148 0.000001083 0.000000898 20 6 -0.000000051 -0.000000848 -0.000000604 21 6 -0.000000802 -0.000001328 -0.000000664 22 6 -0.000000878 -0.000000636 -0.000000220 23 6 -0.000000012 0.000000488 0.000000257 24 6 0.000000760 0.000000985 0.000000407 25 6 0.000000710 0.000000338 -0.000000000 26 6 0.000000557 0.000000276 0.000000052 27 6 0.000001201 0.000001444 0.000000742 28 6 0.000001518 0.000001870 0.000000874 29 6 0.000001252 0.000001138 0.000000416 30 6 0.000000496 -0.000000011 -0.000000063 31 6 0.000000257 -0.000000433 -0.000000305 32 1 -0.000003041 0.000003127 0.000002760 33 1 -0.000002307 0.000000902 0.000001022 34 1 0.000000609 0.000000471 0.000000144 35 1 0.000000386 -0.000001979 -0.000001382 36 1 -0.000000822 -0.000003391 -0.000002033 37 1 -0.000001425 -0.000002218 -0.000001078 38 1 -0.000001390 -0.000001041 -0.000000323 39 1 0.000001378 0.000001857 0.000000889 40 1 0.000001357 0.000000668 0.000000146 41 1 0.000001546 0.000002034 0.000000958 42 1 0.000001503 0.000001473 0.000000599 43 1 0.000000241 -0.000000600 -0.000000457 44 1 -0.000001874 -0.000001029 -0.000000206 45 1 -0.000001754 -0.000000692 -0.000000114 46 1 0.000002816 -0.000000349 -0.000000887 47 1 0.000002838 -0.000001888 -0.000001901 48 1 0.000002720 -0.000000843 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000060 Search for a local minimum. Step number 40 out of a maximum of 270 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 40 DE= 2.27D-12 DEPred=-2.22D-11 R=-1.03D-01 Trust test=-1.03D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00263 0.00307 0.00433 0.00718 Eigenvalues --- 0.00866 0.00960 0.01456 0.01564 0.01650 Eigenvalues --- 0.01807 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02153 0.02170 0.02177 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02220 0.02229 Eigenvalues --- 0.02234 0.02242 0.02253 0.02287 0.02438 Eigenvalues --- 0.02483 0.02543 0.03233 0.03543 0.04573 Eigenvalues --- 0.04795 0.04872 0.05134 0.05510 0.05552 Eigenvalues --- 0.05639 0.05991 0.06562 0.06691 0.07300 Eigenvalues --- 0.07709 0.08445 0.08487 0.09442 0.12519 Eigenvalues --- 0.15083 0.15657 0.15782 0.15907 0.15976 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16021 0.16094 0.16131 0.16841 0.17975 Eigenvalues --- 0.19261 0.20216 0.20573 0.22014 0.22131 Eigenvalues --- 0.22656 0.22961 0.23403 0.23636 0.23976 Eigenvalues --- 0.24288 0.24704 0.24935 0.24961 0.25004 Eigenvalues --- 0.25095 0.25674 0.25815 0.25879 0.26609 Eigenvalues --- 0.28048 0.29118 0.30150 0.30370 0.30759 Eigenvalues --- 0.32587 0.33492 0.34408 0.34493 0.34543 Eigenvalues --- 0.34655 0.34726 0.34964 0.35127 0.35299 Eigenvalues --- 0.35360 0.35389 0.35407 0.35434 0.35459 Eigenvalues --- 0.35799 0.35916 0.35982 0.36495 0.37296 Eigenvalues --- 0.40272 0.41137 0.42029 0.42138 0.42302 Eigenvalues --- 0.43094 0.43738 0.45372 0.45991 0.46452 Eigenvalues --- 0.46592 0.46943 0.47113 0.47177 0.47533 Eigenvalues --- 0.47907 0.48013 0.49336 0.49740 0.52210 Eigenvalues --- 0.52491 0.54103 0.54158 0.55918 0.59438 Eigenvalues --- 0.64136 0.67686 1.25928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.21783409D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49447 0.50553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001679 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 -0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 -0.00000 0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 -0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 -0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 -0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 -0.00000 0.00000 2.93718 R19 2.06096 -0.00000 -0.00000 0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 -0.00000 0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 -0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 0.00000 2.06422 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 -0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 0.00000 2.65091 R35 2.61888 0.00000 -0.00000 0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 -0.00000 0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 -0.00000 0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.62000 -0.00000 -0.00000 0.00000 -0.00000 2.62000 R51 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 -0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 -0.00000 0.00000 -0.00000 1.85202 A3 1.91561 0.00000 -0.00000 0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 -0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 -0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 -0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 -0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 -0.00000 0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 -0.00000 0.00000 1.90405 A17 1.86513 0.00000 -0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 -0.00000 0.00000 1.93421 A19 1.91798 0.00000 -0.00000 0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 -0.00000 0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 -0.00000 0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 0.00000 1.93021 A23 1.87286 0.00000 -0.00000 0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 0.00000 1.90191 A26 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 -0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 -0.00000 0.00000 1.91431 A29 1.89000 0.00000 -0.00000 0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 -0.00000 0.00000 -0.00000 1.91427 A31 1.90970 0.00000 -0.00000 0.00000 -0.00000 1.90970 A32 1.89562 0.00000 -0.00000 0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 -0.00000 0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 -0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 -0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 0.00000 1.89268 A39 1.98182 0.00000 -0.00000 0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 -0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 -0.00000 0.00000 2.24769 A45 1.99044 0.00000 -0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 -0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 0.00000 2.08940 A50 2.07797 -0.00000 -0.00000 0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 0.00000 2.08887 A55 2.10202 0.00000 -0.00000 0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 -0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A59 2.09666 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 -0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 0.00000 2.09236 A62 2.10209 -0.00000 -0.00000 0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A65 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 -0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 -0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 -0.00000 -0.00000 -0.00000 2.07103 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3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 -0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 -0.00000 0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 -0.00000 0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 -0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 -0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 -0.00000 0.00000 3.10166 D107 -3.13147 0.00000 -0.00000 0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 -0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 -0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.974582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980900 6.702271 2 9 0 -2.021071 10.794856 2.824873 3 9 0 2.455992 9.486239 0.047728 4 8 0 1.048788 8.394539 4.499216 5 7 0 1.085116 11.153077 5.099840 6 7 0 2.101567 10.866818 5.939415 7 7 0 2.715619 12.471313 4.466380 8 7 0 -0.528668 7.361642 6.475027 9 7 0 3.815390 4.272253 11.916712 10 6 0 3.051869 11.684252 5.520924 11 6 0 1.469585 12.101873 4.227245 12 6 0 -0.145202 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319439 4.369447 15 6 0 -1.374621 7.097059 3.444433 16 6 0 -1.518757 7.871978 5.797059 17 6 0 -2.201518 7.295680 8.059294 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017363 4.743813 11.213991 20 6 0 0.112754 6.453841 8.663788 21 6 0 -0.089406 6.421196 10.051806 22 6 0 0.857888 5.858323 10.892274 23 6 0 2.035994 5.322364 10.351028 24 6 0 2.253856 5.357350 8.966506 25 6 0 1.297103 5.919483 8.134988 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328121 2.028190 28 6 0 1.343966 9.807267 0.734072 29 6 0 0.385396 10.606019 0.126386 30 6 0 -0.757885 10.929727 0.851249 31 6 0 -0.900402 10.449184 2.143917 32 1 0 4.021029 11.717440 5.999922 33 1 0 0.817827 12.487725 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739553 7.102778 8.976849 37 1 0 -0.985819 6.855581 10.483148 38 1 0 0.698099 5.838298 11.965386 39 1 0 3.166925 4.942199 8.552164 40 1 0 1.457205 5.942117 7.062410 41 1 0 1.969908 8.712416 2.474862 42 1 0 0.533510 10.963856 -0.886771 43 1 0 -1.539962 11.550725 0.427233 44 1 0 -0.972768 11.058207 4.869079 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494576 6.482812 3.647958 47 1 0 -2.270159 6.489649 3.598493 48 1 0 -1.344994 7.410128 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733397 5.428545 0.000000 4 O 4.624298 4.241342 4.794557 0.000000 5 N 5.411586 3.866807 5.493768 2.823402 0.000000 6 N 5.907177 5.167368 6.061649 3.048717 1.349074 7 N 7.601617 5.285952 5.338779 4.404485 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344009 9 N 9.345495 12.620229 13.034815 8.925614 10.063294 10 C 7.189300 5.813298 5.928086 3.984775 2.080283 11 C 6.561160 3.982414 5.028210 3.741038 1.345160 12 C 4.052715 3.007084 5.792980 2.422948 1.441841 13 C 4.016830 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985713 5.900262 2.441154 3.831198 15 C 3.744764 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198740 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944303 5.868547 18 C 2.542001 6.308369 8.758312 4.030754 5.284958 19 C 8.184974 11.505574 12.144594 7.892483 9.066150 20 C 3.980358 7.582252 9.429883 4.688937 5.977461 21 C 4.701045 8.665379 10.768245 6.001735 6.949256 22 C 6.075625 9.886391 11.546423 6.880409 7.851009 23 C 6.760274 10.151401 11.120802 6.682554 7.904198 24 C 6.290455 9.249926 9.830217 5.534744 7.064525 25 C 4.973135 7.935796 8.914513 4.405269 6.053723 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645775 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944935 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629771 32 H 7.980756 6.887603 6.546465 4.704041 3.122217 33 H 6.737337 3.365113 4.828207 4.230244 2.133918 34 H 4.084738 4.770613 5.746292 0.978242 3.221676 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451637 7.210718 10.602064 6.005778 6.787061 37 H 4.427397 8.674031 11.298868 6.505034 7.192861 38 H 6.777671 10.747573 12.586827 7.899433 8.690936 39 H 7.115922 9.693851 9.668461 5.729881 7.404557 40 H 4.910863 7.321489 7.922382 3.570874 5.580702 41 H 6.562428 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989638 6.014948 43 H 7.364749 2.559586 4.513732 5.765777 5.374237 44 H 4.113820 2.312374 6.121512 3.364315 2.072954 45 H 3.469336 3.842014 6.736501 2.721302 2.045092 46 H 4.222531 4.647728 5.539682 2.600253 5.139530 47 H 3.519088 4.381248 6.627517 3.931326 5.937969 48 H 4.645651 3.477942 4.927405 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377209 0.000000 9 N 9.063860 11.132903 7.617552 0.000000 10 C 1.321517 1.358158 5.693462 9.819715 0.000000 11 C 2.203699 1.321466 5.613852 11.222018 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465220 13 C 3.270290 4.339882 2.937315 9.935288 4.233388 14 C 4.596664 5.838249 2.467565 10.020662 5.688422 15 C 5.702623 6.830596 3.157554 10.329341 6.704325 16 C 4.700646 6.391755 1.303979 8.880389 5.958213 17 C 5.980255 7.992149 2.304925 7.760410 7.300751 18 C 5.189654 7.306774 1.376115 6.856586 6.492203 19 C 8.133328 10.263311 6.471873 1.163200 8.976741 20 C 5.554454 7.784801 2.454832 5.389838 6.772976 21 C 6.440161 8.698796 3.724344 4.831487 7.622090 22 C 7.152802 9.406110 4.867707 3.508833 8.222311 23 C 7.085732 9.284311 5.075384 2.592364 8.052050 24 C 6.288141 8.430470 4.238761 3.509921 7.248348 25 C 5.472095 7.641815 2.858099 4.832865 6.568492 26 C 3.967345 4.235143 4.396090 11.257935 4.550653 27 C 4.298816 4.257279 5.160077 11.410080 4.602553 28 C 5.365836 4.786303 6.515090 12.719896 5.417929 29 C 6.066677 5.267334 7.187958 13.816413 6.113404 30 C 5.836939 5.245082 6.664132 13.699682 6.073664 31 C 4.857164 4.749574 5.331943 12.486020 5.343222 32 H 2.100370 2.150389 6.316521 9.512177 1.081578 33 H 3.231201 2.149868 6.099332 12.167833 3.146228 34 H 3.226167 4.967920 1.880402 8.087027 4.335204 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843277 8.883940 3.348751 7.721525 8.153152 37 H 6.802020 9.024333 4.065725 5.637402 8.015152 38 H 7.972958 10.212853 5.828342 3.488893 9.013684 39 H 6.562207 8.578162 4.881148 3.491350 7.393032 40 H 5.092052 7.138163 2.510729 5.649224 6.155586 41 H 4.081901 4.318743 4.905996 10.595725 4.391007 42 H 7.004644 5.974132 8.264396 14.814772 6.922403 43 H 6.641733 5.939038 7.426099 14.617253 6.859186 44 H 3.260948 3.970293 4.054737 10.892418 4.124868 45 H 2.521960 4.199696 2.742487 9.135007 3.758380 46 H 5.586613 6.843779 2.960714 9.583041 6.568124 47 H 6.614493 7.835274 3.473847 10.542463 7.681382 48 H 6.030955 6.810603 4.158690 11.273447 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731841 4.781988 3.914749 4.692564 18 C 6.611853 4.330142 4.227557 3.662338 4.346441 19 C 10.264078 8.881976 8.853048 8.890330 9.230023 20 C 7.309185 5.297184 5.226717 4.916641 5.465134 21 C 8.284085 6.321268 6.463233 6.130109 6.765054 22 C 9.153071 7.397260 7.524138 7.324431 7.873303 23 C 9.153321 7.595889 7.556898 7.515573 7.904612 24 C 8.280355 6.770110 6.534335 6.570257 6.832696 25 C 7.315884 5.579826 5.285405 5.210332 5.525043 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497787 5.047840 4.346676 5.135766 5.140029 30 C 4.211044 4.366357 3.844355 4.425840 4.668438 31 C 3.562089 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849114 3.520935 4.803422 5.819472 34 H 4.344880 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078770 5.685382 5.840865 4.953358 5.698307 37 H 8.525780 6.466328 6.754319 6.299347 7.053580 38 H 9.985309 8.252240 8.484250 8.258640 8.859306 39 H 8.535035 7.239674 6.881939 7.045992 7.166448 40 H 6.780923 5.113686 4.579129 4.582305 4.737393 41 H 3.848323 3.800560 2.722160 3.875281 3.838662 42 H 5.322075 6.092906 5.430977 6.189672 6.111662 43 H 4.878650 5.049174 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206269 6.707143 27 C 4.869413 7.215877 6.518811 10.425981 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577029 8.976720 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513291 6.828556 6.574301 11.409048 7.713493 32 H 6.746700 7.906521 7.008220 8.765006 7.076460 33 H 5.678328 7.567058 7.153447 11.179725 8.001358 34 H 2.419864 4.139246 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611475 2.941900 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112934 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363229 5.083691 4.955441 9.800542 6.064517 45 H 2.555791 3.869169 3.483059 8.044729 4.413091 46 H 2.756332 4.799406 4.170784 8.520721 5.052548 47 H 2.703541 4.533558 4.422009 9.434068 5.597926 48 H 3.435153 5.727327 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952578 7.852899 6.652474 27 C 8.630686 9.525118 9.274492 8.063490 6.994384 28 C 10.016995 10.909605 10.633865 9.402267 8.360060 29 C 10.782029 11.775747 11.626899 10.449277 9.323762 30 C 10.267617 11.364508 11.379546 10.294628 9.076253 31 C 8.911628 10.035006 10.112535 9.078758 7.825608 32 H 7.833495 8.262555 7.985580 7.237007 6.752376 33 H 9.006950 9.962064 10.018091 9.125001 8.078406 34 H 5.034722 5.924454 5.771271 4.663884 3.474739 35 H 6.797651 8.063941 8.384045 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957414 8.575011 7.312902 6.347454 42 H 11.860702 12.842025 12.663807 11.466454 10.364406 43 H 11.002208 12.151963 12.249965 11.210269 9.958379 44 H 7.010197 8.165107 8.485535 7.726564 6.498073 45 H 5.332107 6.430304 6.739187 6.041059 4.859681 46 H 6.416949 7.395895 7.258207 6.091592 4.864246 47 H 6.812167 7.961312 8.093345 7.110863 5.799158 48 H 7.819360 8.911870 8.890890 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518660 5.426517 6.208430 6.996535 7.068758 33 H 3.021509 3.488299 3.856524 3.849265 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271936 8.291476 9.588157 10.018418 9.197712 37 H 8.273034 9.075980 10.449154 11.099934 10.460597 38 H 9.977495 10.544083 11.929470 12.766788 12.311238 39 H 8.079407 8.103770 9.386939 10.526609 10.514690 40 H 5.843029 6.072482 7.416203 8.426695 8.268095 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025623 45 H 3.453068 4.465903 5.684475 6.107764 5.412154 46 H 3.330316 3.686162 4.787793 5.493329 5.259845 47 H 4.009939 4.749543 5.680968 6.004332 5.435864 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379478 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962744 4.917597 0.000000 35 H 2.820978 7.100333 4.723517 3.483238 0.000000 36 H 7.827507 8.709918 8.492814 5.178803 5.218629 37 H 9.080972 8.294909 9.184187 5.563716 6.814668 38 H 10.967075 9.010713 10.799628 6.946765 8.936831 39 H 9.377401 7.290221 9.403190 4.963134 8.061233 40 H 7.075559 6.407529 7.500470 2.706054 5.604039 41 H 3.371138 5.065897 4.067392 3.174848 4.530689 42 H 3.392059 7.756109 4.611529 6.933902 6.070354 43 H 2.137623 7.874471 3.951333 6.553312 4.571486 44 H 2.793324 5.162499 2.691728 3.639878 2.570029 45 H 4.094746 4.608419 3.796234 2.550677 3.053241 46 H 4.261331 7.302312 6.149641 2.621645 3.063677 47 H 4.435081 8.525005 6.747797 3.870364 2.518516 48 H 3.081857 7.766876 5.619698 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325000 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735949 9.997405 7.251275 5.383588 42 H 11.086562 12.184472 13.837499 11.501683 9.447781 43 H 9.711806 11.111835 13.067889 11.482243 9.190488 44 H 5.969985 7.012846 8.966427 8.252740 6.073701 45 H 4.768285 5.425329 7.242687 6.626237 4.572178 46 H 5.815613 6.862952 8.427187 6.311205 3.969923 47 H 5.433504 7.012982 8.901669 7.516338 5.117789 48 H 6.732507 8.112565 9.909021 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504918 0.000000 45 H 4.540653 7.163325 6.065252 1.773537 0.000000 46 H 3.524340 6.457591 6.095051 4.759627 4.398000 47 H 4.917460 6.927964 6.017023 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948299911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404357095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000013 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2723 2577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000186 -0.000003163 -0.000002016 2 9 -0.000000487 -0.000001503 -0.000000892 3 9 0.000002242 0.000002962 0.000001419 4 8 0.000000667 0.000000819 0.000000338 5 7 -0.000002106 0.000000746 0.000000856 6 7 -0.000002245 0.000001401 0.000001618 7 7 -0.000002962 0.000002195 0.000002185 8 7 0.000000454 -0.000000973 -0.000000724 9 7 0.000000014 0.000001711 0.000001123 10 6 -0.000002765 0.000002412 0.000002128 11 6 -0.000002330 0.000001373 0.000001386 12 6 -0.000001511 -0.000000418 0.000000103 13 6 0.000000167 -0.000000131 -0.000000098 14 6 0.000000798 -0.000001302 -0.000001007 15 6 0.000002394 -0.000001071 -0.000001261 16 6 0.000000319 -0.000001641 -0.000001265 17 6 -0.000000415 -0.000002738 -0.000001706 18 6 -0.000000040 -0.000001552 -0.000000915 19 6 0.000000048 0.000001132 0.000000799 20 6 -0.000000026 -0.000000850 -0.000000537 21 6 -0.000000788 -0.000001300 -0.000000722 22 6 -0.000000816 -0.000000630 -0.000000234 23 6 -0.000000047 0.000000502 0.000000299 24 6 0.000000759 0.000000949 0.000000399 25 6 0.000000705 0.000000302 0.000000044 26 6 0.000000575 0.000000308 0.000000086 27 6 0.000001286 0.000001456 0.000000635 28 6 0.000001582 0.000001844 0.000000842 29 6 0.000001243 0.000001131 0.000000465 30 6 0.000000552 -0.000000010 -0.000000154 31 6 0.000000196 -0.000000385 -0.000000319 32 1 -0.000003111 0.000003090 0.000002757 33 1 -0.000002302 0.000000812 0.000001115 34 1 0.000000548 0.000000486 0.000000198 35 1 0.000000395 -0.000001970 -0.000001381 36 1 -0.000000761 -0.000003394 -0.000002059 37 1 -0.000001403 -0.000002166 -0.000001089 38 1 -0.000001364 -0.000001004 -0.000000333 39 1 0.000001354 0.000001814 0.000000893 40 1 0.000001333 0.000000633 0.000000104 41 1 0.000001543 0.000002033 0.000000978 42 1 0.000001501 0.000001470 0.000000619 43 1 0.000000240 -0.000000606 -0.000000453 44 1 -0.000001862 -0.000001009 -0.000000236 45 1 -0.000001761 -0.000000683 -0.000000002 46 1 0.000002816 -0.000000354 -0.000000890 47 1 0.000002836 -0.000001888 -0.000001906 48 1 0.000002721 -0.000000836 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 Search for a local minimum. Step number 41 out of a maximum of 270 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 41 DE= -2.27D-11 DEPred=-1.97D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00245 0.00300 0.00346 0.00469 0.00679 Eigenvalues --- 0.00872 0.00969 0.01468 0.01563 0.01649 Eigenvalues --- 0.01807 0.01904 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02171 0.02178 0.02189 Eigenvalues --- 0.02196 0.02204 0.02216 0.02220 0.02230 Eigenvalues --- 0.02235 0.02241 0.02255 0.02286 0.02435 Eigenvalues --- 0.02485 0.02548 0.03235 0.03544 0.04570 Eigenvalues --- 0.04798 0.04873 0.05137 0.05500 0.05543 Eigenvalues --- 0.05639 0.06001 0.06572 0.06679 0.07222 Eigenvalues --- 0.07607 0.08453 0.08471 0.09442 0.12465 Eigenvalues --- 0.14854 0.15609 0.15747 0.15899 0.15977 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16016 0.16092 0.16117 0.16774 0.18019 Eigenvalues --- 0.19246 0.20180 0.20717 0.22004 0.22112 Eigenvalues --- 0.22681 0.22959 0.23397 0.23641 0.23960 Eigenvalues --- 0.24280 0.24699 0.24923 0.24957 0.25002 Eigenvalues --- 0.25095 0.25701 0.25790 0.25879 0.26601 Eigenvalues --- 0.28023 0.29094 0.30158 0.30332 0.30732 Eigenvalues --- 0.32559 0.33464 0.34391 0.34485 0.34532 Eigenvalues --- 0.34660 0.34708 0.34962 0.35111 0.35298 Eigenvalues --- 0.35360 0.35389 0.35408 0.35433 0.35459 Eigenvalues --- 0.35787 0.35917 0.35973 0.36511 0.37300 Eigenvalues --- 0.40188 0.41160 0.42015 0.42092 0.42305 Eigenvalues --- 0.43074 0.43768 0.45372 0.45892 0.46436 Eigenvalues --- 0.46633 0.46942 0.47037 0.47185 0.47501 Eigenvalues --- 0.47901 0.47982 0.49305 0.49587 0.52101 Eigenvalues --- 0.52485 0.54123 0.54175 0.55861 0.59387 Eigenvalues --- 0.63924 0.67651 1.25869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.35461624D-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= 2.44516171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001538 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.707420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702272 2 9 0 -2.021072 10.794849 2.824870 3 9 0 2.456002 9.486249 0.047735 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085110 11.153080 5.099839 6 7 0 2.101566 10.866822 5.939408 7 7 0 2.715602 12.471330 4.466380 8 7 0 -0.528667 7.361637 6.475026 9 7 0 3.815386 4.272240 11.916710 10 6 0 3.051862 11.684264 5.520917 11 6 0 1.469569 12.101885 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201514 7.295687 8.059296 18 6 0 -0.887685 7.036533 7.763088 19 6 0 3.017359 4.743803 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421218 10.051808 22 6 0 0.857899 5.858342 10.892276 23 6 0 2.035992 5.322357 10.351026 24 6 0 2.253842 5.357320 8.966502 25 6 0 1.297090 5.919457 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807273 0.734077 29 6 0 0.385402 10.606023 0.126389 30 6 0 -0.757882 10.929726 0.851249 31 6 0 -0.900401 10.449181 2.143916 32 1 0 4.021024 11.717455 5.999911 33 1 0 0.817805 12.487737 3.456414 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243731 8.952913 4.122442 36 1 0 -2.739548 7.102789 8.976852 37 1 0 -0.985797 6.855624 10.483151 38 1 0 0.698119 5.838335 11.965389 39 1 0 3.166900 4.942148 8.552158 40 1 0 1.457184 5.942074 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533517 10.963861 -0.886768 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972773 11.058201 4.869081 45 1 0 -0.281768 10.076400 6.174460 46 1 0 -0.494570 6.482808 3.647960 47 1 0 -2.270153 6.489643 3.598490 48 1 0 -1.344986 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411578 3.866805 5.493762 2.823405 0.000000 6 N 5.907174 5.167366 6.061635 3.048717 1.349074 7 N 7.601608 5.285946 5.338775 4.404494 2.190333 8 N 2.553900 5.228561 7.398127 2.731131 4.344014 9 N 9.345494 12.620230 13.034814 8.925614 10.063304 10 C 7.189295 5.813294 5.928072 3.984779 2.080283 11 C 6.561149 3.982409 5.028213 3.741048 1.345160 12 C 4.052705 3.007086 5.792978 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744770 3.804662 5.649729 2.944305 5.024139 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944301 5.868540 18 C 2.542001 6.308368 8.758312 4.030753 5.284957 19 C 8.184973 11.505575 12.144593 7.892483 9.066159 20 C 3.980358 7.582252 9.429883 4.688937 5.977463 21 C 4.701046 8.665371 10.768237 6.001727 6.949242 22 C 6.075625 9.886385 11.546415 6.880402 7.850999 23 C 6.760273 10.151402 11.120801 6.682555 7.904206 24 C 6.290454 9.249933 9.830225 5.534752 7.064549 25 C 4.973134 7.935803 8.914521 4.405280 6.053747 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645774 3.574696 28 C 7.601942 4.082922 1.345633 4.032274 4.575816 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980753 6.887598 6.546447 4.704044 3.122217 33 H 6.737322 3.365107 4.828220 4.230256 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857636 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787053 37 H 4.427398 8.674017 11.298853 6.505019 7.192832 38 H 6.777672 10.747564 12.586815 7.899422 8.690918 39 H 7.115920 9.693864 9.668476 5.729897 7.404595 40 H 4.910860 7.321502 7.922400 3.570897 5.580743 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014942 43 H 7.364747 2.559586 4.513732 5.765777 5.374233 44 H 4.113806 2.312376 6.121512 3.364315 2.072953 45 H 3.469327 3.842018 6.736499 2.721301 2.045092 46 H 4.222536 4.647729 5.539689 2.600252 5.139532 47 H 3.519097 4.381248 6.627523 3.931325 5.937970 48 H 4.645656 3.477943 4.927409 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063875 11.132925 7.617552 0.000000 10 C 1.321517 1.358158 5.693472 9.819737 0.000000 11 C 2.203699 1.321466 5.613858 11.222032 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465221 13 C 3.270288 4.339884 2.937316 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830600 3.157551 10.329336 6.704326 16 C 4.700649 6.391757 1.303979 8.880389 5.958217 17 C 5.980254 7.992144 2.304926 7.760409 7.300749 18 C 5.189658 7.306777 1.376115 6.856585 6.492208 19 C 8.133342 10.263331 6.471872 1.163200 8.976762 20 C 5.554461 7.784809 2.454832 5.389838 6.772986 21 C 6.440150 8.698785 3.724342 4.831487 7.622081 22 C 7.152795 9.406105 4.867706 3.508834 8.222307 23 C 7.085744 9.284328 5.075384 2.592365 8.052069 24 C 6.288172 8.430508 4.238762 3.509921 7.248387 25 C 5.472126 7.641851 2.858100 4.832864 6.568529 26 C 3.967339 4.235141 4.396091 11.257936 4.550648 27 C 4.298805 4.257278 5.160078 11.410080 4.602545 28 C 5.365824 4.786298 6.515091 12.719896 5.417917 29 C 6.066665 5.267326 7.187959 13.816413 6.113391 30 C 5.836930 5.245074 6.664132 13.699683 6.073654 31 C 4.857158 4.749568 5.331943 12.486022 5.343215 32 H 2.100370 2.150389 6.316532 9.512204 1.081578 33 H 3.231201 2.149868 6.099336 12.167846 3.146228 34 H 3.226171 4.967930 1.880403 8.087027 4.335212 35 H 5.083898 6.090364 3.317868 10.925758 6.120401 36 H 6.843274 8.883932 3.348751 7.721524 8.153148 37 H 6.801994 9.024303 4.065721 5.637403 8.015125 38 H 7.972942 10.212835 5.828340 3.488893 9.013668 39 H 6.562253 8.578218 4.881150 3.491349 7.393090 40 H 5.092102 7.138218 2.510732 5.649224 6.155643 41 H 4.081889 4.318746 4.905997 10.595725 4.391000 42 H 7.004632 5.974123 8.264397 14.814773 6.922389 43 H 6.641726 5.939027 7.426100 14.617254 6.859176 44 H 3.260949 3.970291 4.054735 10.892419 4.124868 45 H 2.521963 4.199696 2.742488 9.135008 3.758381 46 H 5.586613 6.843786 2.960710 9.583035 6.568127 47 H 6.614493 7.835277 3.473845 10.542458 7.681384 48 H 6.030952 6.810604 4.158687 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731832 4.781985 3.914749 4.692568 18 C 6.611853 4.330138 4.227555 3.662337 4.346441 19 C 10.264091 8.881978 8.853049 8.890329 9.230019 20 C 7.309190 5.297182 5.226716 4.916640 5.465132 21 C 8.284071 6.321253 6.463225 6.130107 6.765055 22 C 9.153063 7.397248 7.524131 7.324428 7.873303 23 C 9.153332 7.595890 7.556898 7.515572 7.904608 24 C 8.280385 6.770124 6.534342 6.570257 6.832689 25 C 7.315912 5.579840 5.285414 5.210333 5.525037 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557784 2.529088 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211040 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344889 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525749 6.466302 6.754303 6.299342 7.053583 38 H 9.985290 8.252223 8.484239 8.258637 8.859307 39 H 8.535081 7.239697 6.881953 7.045994 7.166439 40 H 6.780969 5.113713 4.579147 4.582309 4.737383 41 H 3.848330 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092905 5.430977 6.189674 6.111666 43 H 4.878644 5.049175 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717029 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815136 9.497482 30 C 5.864281 8.200382 7.933935 12.645334 9.045846 31 C 4.513291 6.828553 6.574300 11.409049 7.713493 32 H 6.746705 7.906522 7.008228 8.765032 7.076473 33 H 5.678326 7.567047 7.153444 11.179737 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763069 8.638180 13.544646 9.826013 44 H 3.363224 5.083679 4.955435 9.800542 6.064513 45 H 2.555790 3.869161 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703542 4.533565 4.422011 9.434064 5.597925 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952578 7.852907 6.652483 27 C 8.630677 9.525111 9.274492 8.063498 6.994393 28 C 10.016987 10.909598 10.633865 9.402275 8.360069 29 C 10.782021 11.775740 11.626899 10.449285 9.323770 30 C 10.267609 11.364501 11.379547 10.294636 9.076261 31 C 8.911620 10.034999 10.112536 9.078765 7.825616 32 H 7.833488 8.262554 7.985602 7.237052 6.752417 33 H 9.006935 9.962054 10.018099 9.125027 8.078430 34 H 5.034714 5.924448 5.771271 4.663892 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575010 7.312910 6.347463 42 H 11.860694 12.842017 12.663807 11.466462 10.364414 43 H 11.002200 12.151957 12.249965 11.210277 9.958386 44 H 7.010180 8.165094 8.485534 7.726575 6.498084 45 H 5.332091 6.430291 6.739187 6.041071 4.859695 46 H 6.416949 7.395894 7.258201 6.091583 4.864237 47 H 6.812173 7.961316 8.093342 7.110853 5.799148 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996520 7.068746 33 H 3.021516 3.488311 3.856535 3.849271 3.420098 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273019 9.075965 10.449140 11.099919 10.460583 38 H 9.977484 10.544071 11.929458 12.766776 12.311227 39 H 8.079421 8.103785 9.386953 10.526623 10.514704 40 H 5.843046 6.072501 7.416220 8.426711 8.268111 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972484 4.902081 4.954012 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686167 4.787799 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962752 4.917606 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827504 8.709917 8.492800 5.178801 5.218629 37 H 9.080957 8.294884 9.184155 5.563702 6.814663 38 H 10.967064 9.010698 10.799608 6.946755 8.936828 39 H 9.377415 7.290286 9.403231 4.963147 8.061237 40 H 7.075574 6.407590 7.500512 2.706077 5.604043 41 H 3.371138 5.065887 4.067406 3.174848 4.530690 42 H 3.392059 7.756091 4.611534 6.933902 6.070354 43 H 2.137623 7.874458 3.951329 6.553312 4.571486 44 H 2.793325 5.162499 2.691723 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550676 3.053244 46 H 4.261333 7.302314 6.149650 2.621643 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735935 9.997393 7.251290 5.383608 42 H 11.086561 12.184457 13.837487 11.501698 9.447796 43 H 9.711803 11.111821 13.067878 11.482256 9.190502 44 H 5.969972 7.012818 8.966408 8.252760 6.073724 45 H 4.768276 5.425300 7.242668 6.626259 4.572205 46 H 5.815617 6.862954 8.427187 6.311193 3.969908 47 H 5.433513 7.012993 8.901676 7.516323 5.117771 48 H 6.732512 8.112566 9.909020 8.020439 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524345 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927967 6.017024 4.916230 4.842946 48 H 3.562377 5.190805 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947959895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404017045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000011 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1102 583. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000284 -0.000003151 -0.000001994 2 9 -0.000000448 -0.000001524 -0.000000862 3 9 0.000002283 0.000002937 0.000001395 4 8 0.000000702 0.000000787 0.000000450 5 7 -0.000002149 0.000000811 0.000001008 6 7 -0.000002289 0.000001439 0.000001484 7 7 -0.000002863 0.000002323 0.000002174 8 7 0.000000418 -0.000000934 -0.000000795 9 7 0.000000047 0.000001690 0.000001151 10 6 -0.000002790 0.000002320 0.000002211 11 6 -0.000002412 0.000001122 0.000001321 12 6 -0.000001433 -0.000000330 0.000000086 13 6 0.000000072 -0.000000087 -0.000000125 14 6 0.000000822 -0.000001231 -0.000001048 15 6 0.000002383 -0.000001077 -0.000001277 16 6 0.000000433 -0.000001721 -0.000001144 17 6 -0.000000397 -0.000002742 -0.000001725 18 6 -0.000000026 -0.000001537 -0.000000974 19 6 -0.000000190 0.000001279 0.000000596 20 6 -0.000000038 -0.000000836 -0.000000612 21 6 -0.000000770 -0.000001335 -0.000000607 22 6 -0.000000702 -0.000000710 -0.000000276 23 6 0.000000080 0.000000436 0.000000360 24 6 0.000000751 0.000000957 0.000000592 25 6 0.000000774 0.000000284 0.000000024 26 6 0.000000557 0.000000298 0.000000065 27 6 0.000001257 0.000001444 0.000000677 28 6 0.000001543 0.000001871 0.000000840 29 6 0.000001255 0.000001122 0.000000442 30 6 0.000000532 -0.000000010 -0.000000111 31 6 0.000000214 -0.000000395 -0.000000313 32 1 -0.000003077 0.000003102 0.000002769 33 1 -0.000002298 0.000000845 0.000001084 34 1 0.000000593 0.000000466 0.000000163 35 1 0.000000387 -0.000001971 -0.000001389 36 1 -0.000000797 -0.000003391 -0.000002044 37 1 -0.000001440 -0.000002194 -0.000001091 38 1 -0.000001400 -0.000001020 -0.000000372 39 1 0.000001333 0.000001869 0.000000880 40 1 0.000001343 0.000000669 0.000000111 41 1 0.000001540 0.000002035 0.000000967 42 1 0.000001501 0.000001470 0.000000611 43 1 0.000000240 -0.000000603 -0.000000450 44 1 -0.000001884 -0.000001013 -0.000000221 45 1 -0.000001752 -0.000000697 -0.000000059 46 1 0.000002819 -0.000000351 -0.000000887 47 1 0.000002841 -0.000001882 -0.000001899 48 1 0.000002721 -0.000000836 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000036 Search for a local minimum. Step number 42 out of a maximum of 270 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 42 DE= 1.82D-11 DEPred=-4.71D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00257 0.00296 0.00305 0.00439 0.00704 Eigenvalues --- 0.00866 0.00962 0.01463 0.01562 0.01651 Eigenvalues --- 0.01807 0.01905 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02153 0.02170 0.02178 0.02188 Eigenvalues --- 0.02196 0.02204 0.02216 0.02220 0.02229 Eigenvalues --- 0.02234 0.02242 0.02255 0.02287 0.02437 Eigenvalues --- 0.02484 0.02547 0.03233 0.03550 0.04572 Eigenvalues --- 0.04795 0.04871 0.05135 0.05510 0.05547 Eigenvalues --- 0.05639 0.05996 0.06568 0.06685 0.07298 Eigenvalues --- 0.07661 0.08446 0.08470 0.09441 0.12512 Eigenvalues --- 0.15042 0.15651 0.15760 0.15900 0.15975 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16020 0.16089 0.16117 0.16841 0.17983 Eigenvalues --- 0.19260 0.20196 0.20605 0.22012 0.22128 Eigenvalues --- 0.22667 0.22962 0.23400 0.23636 0.23971 Eigenvalues --- 0.24299 0.24704 0.24919 0.24959 0.25007 Eigenvalues --- 0.25095 0.25682 0.25785 0.25881 0.26654 Eigenvalues --- 0.28056 0.29105 0.30159 0.30356 0.30750 Eigenvalues --- 0.32558 0.33484 0.34404 0.34482 0.34542 Eigenvalues --- 0.34660 0.34732 0.34962 0.35113 0.35301 Eigenvalues --- 0.35360 0.35389 0.35409 0.35433 0.35461 Eigenvalues --- 0.35792 0.35917 0.35977 0.36511 0.37304 Eigenvalues --- 0.40093 0.41160 0.42089 0.42138 0.42313 Eigenvalues --- 0.43100 0.43752 0.45371 0.46006 0.46461 Eigenvalues --- 0.46630 0.46954 0.47047 0.47186 0.47507 Eigenvalues --- 0.47902 0.47983 0.49296 0.49613 0.52251 Eigenvalues --- 0.52446 0.54119 0.54159 0.55887 0.59412 Eigenvalues --- 0.63983 0.67677 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.79782474D-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= 2.56832945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.229015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995912 7.980898 6.702270 2 9 0 -2.021069 10.794862 2.824877 3 9 0 2.455984 9.486228 0.047722 4 8 0 1.048788 8.394541 4.499216 5 7 0 1.085121 11.153077 5.099839 6 7 0 2.101569 10.866819 5.939418 7 7 0 2.715629 12.471305 4.466375 8 7 0 -0.528668 7.361646 6.475029 9 7 0 3.815391 4.272257 11.916714 10 6 0 3.051875 11.684248 5.520924 11 6 0 1.469594 12.101868 4.227239 12 6 0 -0.145199 10.402457 5.142132 13 6 0 -0.085432 9.167049 4.200852 14 6 0 -1.387758 8.319443 4.369449 15 6 0 -1.374624 7.097063 3.444434 16 6 0 -1.518757 7.871981 5.797060 17 6 0 -2.201520 7.295676 8.059294 18 6 0 -0.887688 7.036532 7.763089 19 6 0 3.017363 4.743817 11.213992 20 6 0 0.112753 6.453841 8.663789 21 6 0 -0.089417 6.421176 10.051805 22 6 0 0.857878 5.858304 10.892273 23 6 0 2.035994 5.322366 10.351029 24 6 0 2.253867 5.357372 8.966509 25 6 0 1.297113 5.919505 8.134991 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199043 9.328117 2.028187 28 6 0 1.343961 9.807260 0.734068 29 6 0 0.385391 10.606015 0.126384 30 6 0 -0.757887 10.929727 0.851249 31 6 0 -0.900403 10.449186 2.143918 32 1 0 4.021034 11.717436 5.999924 33 1 0 0.817840 12.487717 3.456397 34 1 0 0.858015 7.949091 5.349003 35 1 0 -2.243732 8.952924 4.122448 36 1 0 -2.739556 7.102773 8.976847 37 1 0 -0.985839 6.855544 10.483146 38 1 0 0.698080 5.838262 11.965383 39 1 0 3.166943 4.942239 8.552169 40 1 0 1.457224 5.942154 7.062415 41 1 0 1.969904 8.712410 2.474858 42 1 0 0.533504 10.963850 -0.886775 43 1 0 -1.539964 11.550726 0.427234 44 1 0 -0.972764 11.058212 4.869080 45 1 0 -0.281764 10.076407 6.174459 46 1 0 -0.494578 6.482815 3.647957 47 1 0 -2.270162 6.489654 3.598496 48 1 0 -1.344999 7.410132 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889059 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624299 4.241341 4.794557 0.000000 5 N 5.411592 3.866806 5.493773 2.823400 0.000000 6 N 5.907182 5.167367 6.061660 3.048719 1.349074 7 N 7.601623 5.285952 5.338782 4.404480 2.190333 8 N 2.553900 5.228560 7.398126 2.731131 4.344009 9 N 9.345495 12.620227 13.034817 8.925614 10.063292 10 C 7.189305 5.813298 5.928096 3.984773 2.080283 11 C 6.561167 3.982413 5.028210 3.741032 1.345160 12 C 4.052721 3.007082 5.792982 2.422948 1.441841 13 C 4.016832 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900259 2.441155 3.831198 15 C 3.744761 3.804662 5.649719 2.944307 5.024138 16 C 1.735872 4.198741 7.173510 2.923997 4.246397 17 C 1.715255 6.298887 9.522402 4.944305 5.868553 18 C 2.542001 6.308370 8.758312 4.030755 5.284961 19 C 8.184974 11.505573 12.144596 7.892483 9.066148 20 C 3.980358 7.582252 9.429884 4.688938 5.977462 21 C 4.701045 8.665385 10.768253 6.001743 6.949272 22 C 6.075625 9.886396 11.546431 6.880415 7.851022 23 C 6.760274 10.151401 11.120803 6.682555 7.904197 24 C 6.290456 9.249920 9.830212 5.534737 7.064509 25 C 4.973137 7.935789 8.914506 4.405261 6.053707 26 C 5.253769 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645775 3.574704 28 C 7.601942 4.082922 1.345633 4.032275 4.575825 29 C 7.846448 3.620577 2.355306 4.944935 5.052144 30 C 6.923785 2.347130 3.613629 4.795718 4.636495 31 C 5.591259 1.356130 4.072672 3.683523 3.629771 32 H 7.980760 6.887603 6.546478 4.704041 3.122217 33 H 6.737345 3.365112 4.828200 4.230237 2.133918 34 H 4.084739 4.770613 5.746292 0.978242 3.221674 35 H 2.857638 2.264068 6.243007 3.360719 4.108190 36 H 2.451636 7.210720 10.602064 6.005780 6.787069 37 H 4.427396 8.674043 11.298881 6.505047 7.192890 38 H 6.777671 10.747582 12.586839 7.899443 8.690958 39 H 7.115923 9.693840 9.668450 5.729869 7.404531 40 H 4.910865 7.321477 7.922367 3.570855 5.580670 41 H 6.562427 4.515194 2.593464 2.246669 3.691913 42 H 8.885290 4.508963 2.598573 5.989638 6.014951 43 H 7.364750 2.559586 4.513732 5.765777 5.374238 44 H 4.113827 2.312372 6.121514 3.364315 2.072954 45 H 3.469343 3.842012 6.736503 2.721302 2.045092 46 H 4.222529 4.647728 5.539675 2.600253 5.139529 47 H 3.519082 4.381250 6.627512 3.931326 5.937969 48 H 4.645647 3.477943 4.927399 3.334119 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414891 6.377207 0.000000 9 N 9.063857 11.132897 7.617552 0.000000 10 C 1.321517 1.358158 5.693460 9.819710 0.000000 11 C 2.203699 1.321466 5.613850 11.222014 2.086058 12 C 2.428839 3.594595 3.342185 9.957941 3.465220 13 C 3.270291 4.339880 2.937315 9.935288 4.233389 14 C 4.596665 5.838247 2.467565 10.020663 5.688422 15 C 5.702624 6.830594 3.157555 10.329343 6.704325 16 C 4.700647 6.391754 1.303979 8.880389 5.958213 17 C 5.980260 7.992155 2.304925 7.760410 7.300756 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133325 10.263306 6.471873 1.163200 8.976737 20 C 5.554455 7.784800 2.454832 5.389839 6.772975 21 C 6.440178 8.698814 3.724346 4.831487 7.622107 22 C 7.152816 9.406125 4.867709 3.508833 8.222326 23 C 7.085730 9.284308 5.075384 2.592364 8.052047 24 C 6.288122 8.430448 4.238760 3.509920 7.248326 25 C 5.472076 7.641794 2.858097 4.832864 6.568470 26 C 3.967349 4.235142 4.396090 11.257935 4.550656 27 C 4.298824 4.257279 5.160077 11.410081 4.602560 28 C 5.365845 4.786306 6.515090 12.719897 5.417937 29 C 6.066684 5.267337 7.187958 13.816413 6.113411 30 C 5.836943 5.245085 6.664131 13.699682 6.073669 31 C 4.857167 4.749575 5.331943 12.486020 5.343225 32 H 2.100370 2.150389 6.316519 9.512170 1.081578 33 H 3.231201 2.149867 6.099331 12.167829 3.146228 34 H 3.226167 4.967915 1.880403 8.087027 4.335202 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843282 8.883948 3.348751 7.721527 8.153158 37 H 6.802050 9.024365 4.065729 5.637401 8.015183 38 H 7.972981 10.212878 5.828344 3.488892 9.013709 39 H 6.562176 8.578125 4.881145 3.491350 7.392995 40 H 5.092017 7.138124 2.510726 5.649223 6.155546 41 H 4.081910 4.318742 4.905996 10.595727 4.391014 42 H 7.004652 5.974137 8.264395 14.814774 6.922411 43 H 6.641736 5.939040 7.426099 14.617253 6.859190 44 H 3.260947 3.970295 4.054737 10.892417 4.124868 45 H 2.521958 4.199696 2.742487 9.135006 3.758379 46 H 5.586615 6.843774 2.960716 9.583045 6.568123 47 H 6.614494 7.835271 3.473847 10.542464 7.681381 48 H 6.030958 6.810600 4.158691 11.273450 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321440 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809512 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952779 2.505894 1.501818 2.481154 17 C 7.159692 4.731847 4.781991 3.914749 4.692561 18 C 6.611856 4.330145 4.227558 3.662338 4.346441 19 C 10.264074 8.881976 8.853048 8.890330 9.230025 20 C 7.309186 5.297186 5.226718 4.916641 5.465134 21 C 8.284102 6.321281 6.463241 6.130112 6.765052 22 C 9.153085 7.397271 7.524144 7.324433 7.873303 23 C 9.153319 7.595889 7.556899 7.515574 7.904614 24 C 8.280337 6.770100 6.534328 6.570255 6.832700 25 C 7.315865 5.579815 5.285398 5.210330 5.525048 26 C 3.187440 2.502643 1.520224 2.534737 3.002053 27 C 3.550031 3.557787 2.529089 3.631868 3.688783 28 C 4.181297 4.690723 3.804158 4.784546 4.699144 29 C 4.497787 5.047841 4.346676 5.135764 5.140025 30 C 4.211044 4.366357 3.844355 4.425839 4.668435 31 C 3.562088 3.092217 2.557152 3.118703 3.626700 32 H 3.130502 4.452243 5.157926 6.592407 7.549272 33 H 1.080677 2.849115 3.520931 4.803419 5.819467 34 H 4.344875 2.658616 1.921397 2.477939 3.055816 35 H 4.869868 2.746769 2.170311 1.093160 2.158534 36 H 8.078779 5.685389 5.840868 4.953358 5.698303 37 H 8.525810 6.466352 6.754333 6.299352 7.053578 38 H 9.985332 8.252257 8.484260 8.258644 8.859304 39 H 8.535004 7.239656 6.881928 7.045989 7.166454 40 H 6.780889 5.113663 4.579114 4.582302 4.737401 41 H 3.848321 3.800562 2.722161 3.875280 3.838658 42 H 5.322075 6.092907 5.430977 6.189670 6.111657 43 H 4.878651 5.049174 4.694440 5.099551 5.382002 44 H 2.732451 1.090612 2.193259 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980576 4.209301 2.770957 2.165992 1.092338 47 H 6.773333 4.712570 3.507752 2.172817 1.093009 48 H 5.769068 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451318 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217608 5.716913 10.206269 6.707143 27 C 4.869412 7.215877 6.518811 10.425982 7.312503 28 C 6.129792 8.516890 7.878091 11.758722 8.697227 29 C 6.577028 8.976721 8.525327 12.815136 9.497483 30 C 5.864280 8.200384 7.933936 12.645333 9.045847 31 C 4.513291 6.828557 6.574302 11.409048 7.713494 32 H 6.746700 7.906524 7.008221 8.765000 7.076459 33 H 5.678328 7.567065 7.153450 11.179722 8.001359 34 H 2.419865 4.139248 3.115775 7.023864 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941902 37 H 4.824578 2.747118 2.727839 4.584665 2.162945 38 H 6.862841 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882346 4.631279 2.673397 3.409616 40 H 3.765875 4.026436 2.680898 4.594087 2.152632 41 H 4.890205 7.112934 6.240175 9.655018 6.844926 42 H 7.644938 10.048283 9.605402 13.830652 10.570264 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363231 5.083697 4.955445 9.800541 6.064519 45 H 2.555792 3.869176 3.483063 8.044729 4.413094 46 H 2.756332 4.799404 4.170785 8.520724 5.052550 47 H 2.703539 4.533553 4.422007 9.434069 5.597924 48 H 3.435153 5.727325 5.397952 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969657 9.001911 8.952579 7.852893 6.652467 27 C 8.630694 9.525125 9.274493 8.063484 6.994377 28 C 10.017003 10.909613 10.633866 9.402261 8.360054 29 C 10.782037 11.775754 11.626900 10.449271 9.323755 30 C 10.267625 11.364515 11.379547 10.294622 9.076247 31 C 8.911635 10.035012 10.112536 9.078752 7.825602 32 H 7.833512 8.262570 7.985575 7.236982 6.752352 33 H 9.006967 9.962077 10.018089 9.124984 8.078389 34 H 5.034729 5.924460 5.771272 4.663878 3.474731 35 H 6.797653 8.063943 8.384046 7.524713 6.151399 36 H 2.939957 4.261349 5.278647 5.289689 4.289935 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179284 8.957422 8.575012 7.312896 6.347447 42 H 11.860710 12.842032 12.663808 11.466448 10.364399 43 H 11.002215 12.151969 12.249965 11.210263 9.958372 44 H 7.010210 8.165118 8.485536 7.726554 6.498063 45 H 5.332122 6.430315 6.739188 6.041048 4.859668 46 H 6.416948 7.395895 7.258210 6.091598 4.864252 47 H 6.812161 7.961307 8.093346 7.110869 5.799164 48 H 7.819360 8.911870 8.890892 7.766408 6.490080 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518664 5.426525 6.208440 6.996544 7.068764 33 H 3.021503 3.488291 3.856517 3.849260 3.420094 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047147 5.008248 5.060981 4.100759 36 H 7.271938 8.291477 9.588157 10.018418 9.197713 37 H 8.273048 9.075994 10.449168 11.099948 10.460611 38 H 9.977506 10.544094 11.929482 12.766799 12.311248 39 H 8.079396 8.103758 9.386927 10.526598 10.514679 40 H 5.843014 6.072467 7.416188 8.426682 8.268083 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954012 4.025623 45 H 3.453068 4.465904 5.684476 6.107765 5.412154 46 H 3.330313 3.686156 4.787787 5.493324 5.259842 47 H 4.009937 4.749540 5.680963 6.004329 5.435862 48 H 2.665375 3.207372 3.967852 4.285562 3.888862 31 32 33 34 35 31 C 0.000000 32 H 6.379481 0.000000 33 H 2.971627 4.162129 0.000000 34 H 4.428891 4.962742 4.917591 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827508 8.709923 8.492824 5.178805 5.218629 37 H 9.080985 8.294941 9.184217 5.563728 6.814674 38 H 10.967085 9.010738 10.799650 6.946774 8.936834 39 H 9.377390 7.290180 9.403161 4.963122 8.061230 40 H 7.075546 6.407487 7.500439 2.706036 5.604035 41 H 3.371138 5.065906 4.067384 3.174849 4.530687 42 H 3.392059 7.756119 4.611524 6.933902 6.070352 43 H 2.137623 7.874475 3.951331 6.553311 4.571485 44 H 2.793324 5.162499 2.691732 3.639878 2.570030 45 H 4.094745 4.608417 3.796236 2.550676 3.053240 46 H 4.261329 7.302312 6.149633 2.621647 3.063677 47 H 4.435080 8.525005 6.747793 3.870365 2.518517 48 H 3.081856 7.766878 5.619692 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324992 0.000000 38 H 4.727334 2.463224 0.000000 39 H 6.303570 4.963367 4.306760 0.000000 40 H 4.756579 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735963 9.997416 7.251262 5.383572 42 H 11.086562 12.184485 13.837510 11.501672 9.447767 43 H 9.711807 11.111848 13.067899 11.482232 9.190476 44 H 5.969991 7.012869 8.966444 8.252724 6.073681 45 H 4.768293 5.425355 7.242705 6.626219 4.572154 46 H 5.815611 6.862949 8.427186 6.311213 3.969933 47 H 5.433498 7.012972 8.901661 7.516348 5.117802 48 H 6.732504 8.112564 9.909021 8.020452 5.636358 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950429 4.504917 0.000000 45 H 4.540655 7.163325 6.065251 1.773537 0.000000 46 H 3.524334 6.457586 6.095048 4.759628 4.398000 47 H 4.917456 6.927960 6.017022 4.916233 4.842944 48 H 3.562372 5.190796 4.589620 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947556537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403613751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1353 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1610 1393. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000166 -0.000003162 -0.000002036 2 9 -0.000000470 -0.000001499 -0.000000958 3 9 0.000002269 0.000002964 0.000001388 4 8 0.000000622 0.000000872 0.000000188 5 7 -0.000002046 0.000000730 0.000000868 6 7 -0.000002282 0.000001489 0.000001562 7 7 -0.000002868 0.000002304 0.000002216 8 7 0.000000380 -0.000000917 -0.000000695 9 7 -0.000000072 0.000001772 0.000001050 10 6 -0.000002801 0.000002286 0.000002119 11 6 -0.000002379 0.000001292 0.000001495 12 6 -0.000001525 -0.000000555 0.000000108 13 6 0.000000277 -0.000000029 -0.000000121 14 6 0.000000780 -0.000001416 -0.000000931 15 6 0.000002439 -0.000001030 -0.000001204 16 6 0.000000393 -0.000001665 -0.000001243 17 6 -0.000000513 -0.000002706 -0.000001720 18 6 -0.000000003 -0.000001555 -0.000001039 19 6 0.000000234 0.000001006 0.000000947 20 6 0.000000012 -0.000000873 -0.000000433 21 6 -0.000000825 -0.000001273 -0.000000751 22 6 -0.000000738 -0.000000643 -0.000000270 23 6 -0.000000172 0.000000570 0.000000302 24 6 0.000000738 0.000000951 0.000000354 25 6 0.000000742 0.000000271 0.000000022 26 6 0.000000562 0.000000307 0.000000128 27 6 0.000001319 0.000001464 0.000000610 28 6 0.000001537 0.000001824 0.000000940 29 6 0.000001246 0.000001156 0.000000430 30 6 0.000000582 -0.000000018 -0.000000178 31 6 0.000000154 -0.000000372 -0.000000255 32 1 -0.000003100 0.000003116 0.000002739 33 1 -0.000002337 0.000000826 0.000001074 34 1 0.000000483 0.000000479 0.000000279 35 1 0.000000384 -0.000001957 -0.000001376 36 1 -0.000000722 -0.000003414 -0.000002037 37 1 -0.000001413 -0.000002147 -0.000001101 38 1 -0.000001368 -0.000001001 -0.000000319 39 1 0.000001357 0.000001802 0.000000893 40 1 0.000001311 0.000000631 0.000000105 41 1 0.000001541 0.000002033 0.000000976 42 1 0.000001492 0.000001470 0.000000629 43 1 0.000000238 -0.000000606 -0.000000464 44 1 -0.000001849 -0.000000996 -0.000000277 45 1 -0.000001756 -0.000000652 0.000000017 46 1 0.000002785 -0.000000355 -0.000000903 47 1 0.000002812 -0.000001924 -0.000001925 48 1 0.000002717 -0.000000849 -0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000051 Search for a local minimum. Step number 43 out of a maximum of 270 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 43 DE= -2.05D-11 DEPred=-1.23D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00248 0.00302 0.00345 0.00469 0.00681 Eigenvalues --- 0.00869 0.00968 0.01462 0.01562 0.01650 Eigenvalues --- 0.01807 0.01905 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02171 0.02178 0.02189 Eigenvalues --- 0.02196 0.02204 0.02216 0.02221 0.02230 Eigenvalues --- 0.02235 0.02242 0.02257 0.02286 0.02435 Eigenvalues --- 0.02485 0.02549 0.03232 0.03549 0.04572 Eigenvalues --- 0.04797 0.04873 0.05140 0.05503 0.05544 Eigenvalues --- 0.05639 0.06002 0.06569 0.06682 0.07221 Eigenvalues --- 0.07615 0.08450 0.08468 0.09445 0.12488 Eigenvalues --- 0.14935 0.15608 0.15753 0.15897 0.15977 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16018 0.16089 0.16115 0.16807 0.18026 Eigenvalues --- 0.19250 0.20184 0.20717 0.22003 0.22111 Eigenvalues --- 0.22680 0.22961 0.23397 0.23642 0.23960 Eigenvalues --- 0.24285 0.24698 0.24920 0.24957 0.25003 Eigenvalues --- 0.25095 0.25695 0.25798 0.25879 0.26632 Eigenvalues --- 0.28041 0.29085 0.30164 0.30332 0.30721 Eigenvalues --- 0.32591 0.33478 0.34390 0.34481 0.34532 Eigenvalues --- 0.34661 0.34711 0.34961 0.35111 0.35300 Eigenvalues --- 0.35360 0.35389 0.35403 0.35432 0.35460 Eigenvalues --- 0.35792 0.35917 0.35974 0.36507 0.37308 Eigenvalues --- 0.40122 0.41142 0.42033 0.42121 0.42309 Eigenvalues --- 0.43079 0.43758 0.45371 0.45897 0.46467 Eigenvalues --- 0.46628 0.46948 0.47024 0.47161 0.47483 Eigenvalues --- 0.47884 0.47969 0.49287 0.49587 0.52169 Eigenvalues --- 0.52442 0.54100 0.54148 0.55855 0.59384 Eigenvalues --- 0.63921 0.67660 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.80856057D-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= 2.47582774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002707 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00001 0.00001 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00002 0.00002 -0.66866 D19 -2.71805 0.00000 0.00000 0.00002 0.00002 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00001 -0.00001 3.13408 D28 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 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0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.573761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021072 10.794850 2.824870 3 9 0 2.456002 9.486249 0.047735 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085111 11.153079 5.099840 6 7 0 2.101566 10.866821 5.939409 7 7 0 2.715603 12.471329 4.466380 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815386 4.272243 11.916710 10 6 0 3.051863 11.684263 5.520918 11 6 0 1.469570 12.101884 4.227249 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374616 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201515 7.295685 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017359 4.743805 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421218 10.051808 22 6 0 0.857899 5.858343 10.892276 23 6 0 2.035992 5.322358 10.351027 24 6 0 2.253843 5.357321 8.966502 25 6 0 1.297091 5.919457 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807273 0.734077 29 6 0 0.385402 10.606023 0.126389 30 6 0 -0.757882 10.929727 0.851249 31 6 0 -0.900401 10.449181 2.143916 32 1 0 4.021025 11.717453 5.999912 33 1 0 0.817807 12.487736 3.456415 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952913 4.122443 36 1 0 -2.739549 7.102787 8.976852 37 1 0 -0.985797 6.855624 10.483151 38 1 0 0.698119 5.838336 11.965389 39 1 0 3.166901 4.942150 8.552158 40 1 0 1.457184 5.942074 7.062405 41 1 0 1.969914 8.712422 2.474866 42 1 0 0.533517 10.963861 -0.886768 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972773 11.058201 4.869081 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494570 6.482808 3.647959 47 1 0 -2.270154 6.489643 3.598490 48 1 0 -1.344987 7.410123 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866806 5.493762 2.823405 0.000000 6 N 5.907175 5.167367 6.061635 3.048717 1.349074 7 N 7.601610 5.285946 5.338775 4.404494 2.190333 8 N 2.553900 5.228562 7.398127 2.731130 4.344013 9 N 9.345494 12.620230 13.034814 8.925614 10.063302 10 C 7.189296 5.813295 5.928073 3.984779 2.080283 11 C 6.561151 3.982409 5.028213 3.741047 1.345160 12 C 4.052707 3.007086 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649729 2.944305 5.024139 16 C 1.735872 4.198740 7.173513 2.923996 4.246396 17 C 1.715255 6.298883 9.522402 4.944302 5.868541 18 C 2.542001 6.308368 8.758312 4.030753 5.284957 19 C 8.184973 11.505575 12.144593 7.892483 9.066157 20 C 3.980358 7.582252 9.429883 4.688937 5.977463 21 C 4.701046 8.665371 10.768237 6.001727 6.949241 22 C 6.075625 9.886385 11.546415 6.880402 7.850998 23 C 6.760273 10.151402 11.120801 6.682555 7.904204 24 C 6.290454 9.249933 9.830225 5.534752 7.064547 25 C 4.973134 7.935803 8.914521 4.405279 6.053746 26 C 5.253766 2.376527 3.627470 2.356602 2.962339 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082923 1.345633 4.032274 4.575816 29 C 7.846447 3.620577 2.355305 4.944934 5.052136 30 C 6.923783 2.347130 3.613629 4.795718 4.636489 31 C 5.591256 1.356130 4.072672 3.683523 3.629768 32 H 7.980754 6.887599 6.546448 4.704044 3.122217 33 H 6.737324 3.365107 4.828220 4.230255 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264068 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427398 8.674017 11.298853 6.505019 7.192831 38 H 6.777672 10.747564 12.586815 7.899422 8.690916 39 H 7.115920 9.693864 9.668476 5.729897 7.404593 40 H 4.910860 7.321503 7.922399 3.570896 5.580741 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014942 43 H 7.364748 2.559586 4.513732 5.765777 5.374233 44 H 4.113808 2.312377 6.121512 3.364315 2.072953 45 H 3.469329 3.842018 6.736499 2.721301 2.045092 46 H 4.222535 4.647730 5.539688 2.600252 5.139532 47 H 3.519096 4.381248 6.627522 3.931325 5.937970 48 H 4.645655 3.477943 4.927409 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063872 11.132922 7.617552 0.000000 10 C 1.321517 1.358158 5.693470 9.819734 0.000000 11 C 2.203699 1.321466 5.613857 11.222030 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830600 3.157552 10.329336 6.704326 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980254 7.992145 2.304926 7.760409 7.300750 18 C 5.189658 7.306776 1.376115 6.856585 6.492208 19 C 8.133339 10.263328 6.471872 1.163200 8.976759 20 C 5.554460 7.784808 2.454832 5.389838 6.772985 21 C 6.440149 8.698784 3.724342 4.831487 7.622079 22 C 7.152794 9.406103 4.867706 3.508833 8.222305 23 C 7.085742 9.284326 5.075384 2.592364 8.052066 24 C 6.288170 8.430505 4.238762 3.509920 7.248384 25 C 5.472124 7.641849 2.858101 4.832864 6.568527 26 C 3.967339 4.235142 4.396091 11.257935 4.550648 27 C 4.298805 4.257278 5.160078 11.410080 4.602545 28 C 5.365824 4.786299 6.515091 12.719895 5.417917 29 C 6.066666 5.267326 7.187959 13.816412 6.113392 30 C 5.836931 5.245074 6.664132 13.699683 6.073655 31 C 4.857159 4.749569 5.331944 12.486021 5.343216 32 H 2.100370 2.150389 6.316531 9.512200 1.081578 33 H 3.231201 2.149868 6.099336 12.167844 3.146228 34 H 3.226170 4.967930 1.880402 8.087027 4.335212 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843275 8.883933 3.348751 7.721523 8.153149 37 H 6.801993 9.024302 4.065721 5.637403 8.015123 38 H 7.972940 10.212833 5.828340 3.488893 9.013666 39 H 6.562250 8.578215 4.881150 3.491349 7.393087 40 H 5.092100 7.138216 2.510733 5.649224 6.155640 41 H 4.081890 4.318745 4.905996 10.595725 4.391000 42 H 7.004633 5.974124 8.264397 14.814772 6.922390 43 H 6.641726 5.939028 7.426100 14.617254 6.859177 44 H 3.260949 3.970291 4.054735 10.892418 4.124868 45 H 2.521962 4.199696 2.742487 9.135007 3.758381 46 H 5.586613 6.843786 2.960711 9.583036 6.568127 47 H 6.614493 7.835277 3.473846 10.542460 7.681384 48 H 6.030952 6.810604 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159678 4.731833 4.781986 3.914749 4.692567 18 C 6.611853 4.330138 4.227555 3.662337 4.346442 19 C 10.264089 8.881977 8.853048 8.890329 9.230019 20 C 7.309189 5.297181 5.226716 4.916640 5.465133 21 C 8.284070 6.321253 6.463224 6.130107 6.765055 22 C 9.153061 7.397248 7.524130 7.324428 7.873303 23 C 9.153330 7.595889 7.556898 7.515572 7.904609 24 C 8.280383 6.770123 6.534342 6.570258 6.832690 25 C 7.315911 5.579839 5.285414 5.210334 5.525038 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550037 3.557784 2.529088 3.631872 3.688790 28 C 4.181299 4.690720 3.804158 4.784550 4.699153 29 C 4.497785 5.047839 4.346676 5.135768 5.140033 30 C 4.211041 4.366358 3.844356 4.425841 4.668440 31 C 3.562087 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658616 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685374 5.840862 4.953359 5.698311 37 H 8.525748 6.466301 6.754303 6.299342 7.053583 38 H 9.985289 8.252222 8.484239 8.258637 8.859307 39 H 8.535079 7.239696 6.881953 7.045994 7.166440 40 H 6.780968 5.113712 4.579147 4.582309 4.737384 41 H 3.848330 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092905 5.430977 6.189674 6.111666 43 H 4.878645 5.049175 4.694441 5.099553 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525326 12.815135 9.497482 30 C 5.864281 8.200382 7.933935 12.645333 9.045846 31 C 4.513291 6.828554 6.574300 11.409049 7.713493 32 H 6.746705 7.906522 7.008227 8.765028 7.076471 33 H 5.678326 7.567048 7.153444 11.179735 8.001359 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544645 9.826013 44 H 3.363224 5.083680 4.955435 9.800541 6.064513 45 H 2.555790 3.869162 3.483055 8.044729 4.413088 46 H 2.756332 4.799409 4.170784 8.520716 5.052546 47 H 2.703542 4.533564 4.422011 9.434065 5.597926 48 H 3.435154 5.727330 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952578 7.852907 6.652483 27 C 8.630677 9.525110 9.274491 8.063498 6.994393 28 C 10.016987 10.909598 10.633864 9.402274 8.360069 29 C 10.782021 11.775740 11.626899 10.449285 9.323770 30 C 10.267609 11.364501 11.379546 10.294636 9.076261 31 C 8.911620 10.034999 10.112536 9.078765 7.825616 32 H 7.833486 8.262552 7.985599 7.237049 6.752415 33 H 9.006934 9.962053 10.018098 9.125025 8.078429 34 H 5.034714 5.924448 5.771271 4.663892 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939963 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575010 7.312910 6.347463 42 H 11.860694 12.842017 12.663807 11.466462 10.364414 43 H 11.002201 12.151957 12.249965 11.210277 9.958386 44 H 7.010180 8.165094 8.485534 7.726574 6.498084 45 H 5.332090 6.430290 6.739186 6.041070 4.859694 46 H 6.416950 7.395894 7.258203 6.091584 4.864238 47 H 6.812173 7.961317 8.093343 7.110855 5.799149 48 H 7.819360 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208415 6.996520 7.068747 33 H 3.021516 3.488310 3.856535 3.849271 3.420099 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273019 9.075965 10.449139 11.099919 10.460583 38 H 9.977484 10.544071 11.929458 12.766776 12.311227 39 H 8.079421 8.103785 9.386953 10.526623 10.514704 40 H 5.843046 6.072501 7.416220 8.426711 8.268111 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972484 4.902081 4.954012 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686167 4.787799 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962751 4.917606 0.000000 35 H 2.820979 7.100333 4.723514 3.483238 0.000000 36 H 7.827505 8.709918 8.492802 5.178801 5.218629 37 H 9.080957 8.294883 9.184155 5.563702 6.814663 38 H 10.967064 9.010696 10.799606 6.946755 8.936828 39 H 9.377415 7.290283 9.403229 4.963147 8.061237 40 H 7.075575 6.407587 7.500511 2.706077 5.604043 41 H 3.371138 5.065887 4.067406 3.174848 4.530690 42 H 3.392059 7.756092 4.611534 6.933902 6.070355 43 H 2.137623 7.874459 3.951330 6.553312 4.571487 44 H 2.793326 5.162499 2.691723 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550676 3.053244 46 H 4.261333 7.302314 6.149650 2.621643 3.063677 47 H 4.435082 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735934 9.997393 7.251290 5.383608 42 H 11.086561 12.184457 13.837487 11.501697 9.447796 43 H 9.711804 11.111821 13.067878 11.482256 9.190502 44 H 5.969973 7.012817 8.966407 8.252759 6.073723 45 H 4.768277 5.425300 7.242667 6.626258 4.572204 46 H 5.815617 6.862955 8.427188 6.311194 3.969910 47 H 5.433512 7.012993 8.901677 7.516325 5.117772 48 H 6.732511 8.112566 9.909021 8.020440 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524345 6.457596 6.095054 4.759627 4.398000 47 H 4.917464 6.927967 6.017024 4.916231 4.842946 48 H 3.562377 5.190805 4.589625 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947867109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403924285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000026 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2768 395. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3124 1510. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000411 -0.000003133 -0.000001959 2 9 -0.000000392 -0.000001542 -0.000000873 3 9 0.000002335 0.000002923 0.000001359 4 8 0.000000704 0.000000754 0.000000489 5 7 -0.000001989 0.000000729 0.000001194 6 7 -0.000002501 0.000001562 0.000001246 7 7 -0.000002624 0.000002470 0.000002165 8 7 0.000000363 -0.000000975 -0.000000694 9 7 -0.000000013 0.000001725 0.000001096 10 6 -0.000002784 0.000002207 0.000002319 11 6 -0.000002712 0.000000903 0.000001363 12 6 -0.000001333 -0.000000195 0.000000082 13 6 0.000000062 -0.000000066 -0.000000166 14 6 0.000000823 -0.000001197 -0.000001144 15 6 0.000002381 -0.000001061 -0.000001280 16 6 0.000000592 -0.000001780 -0.000001066 17 6 -0.000000378 -0.000002755 -0.000001696 18 6 0.000000072 -0.000001495 -0.000001138 19 6 0.000000074 0.000001126 0.000000835 20 6 -0.000000055 -0.000000845 -0.000000595 21 6 -0.000000816 -0.000001307 -0.000000709 22 6 -0.000000862 -0.000000646 -0.000000220 23 6 0.000000033 0.000000462 0.000000288 24 6 0.000000766 0.000000978 0.000000428 25 6 0.000000676 0.000000346 -0.000000002 26 6 0.000000533 0.000000302 0.000000016 27 6 0.000001210 0.000001447 0.000000729 28 6 0.000001529 0.000001856 0.000000896 29 6 0.000001251 0.000001142 0.000000402 30 6 0.000000493 -0.000000012 -0.000000055 31 6 0.000000211 -0.000000430 -0.000000266 32 1 -0.000003052 0.000003121 0.000002761 33 1 -0.000002298 0.000000888 0.000001039 34 1 0.000000614 0.000000455 0.000000152 35 1 0.000000374 -0.000001961 -0.000001393 36 1 -0.000000808 -0.000003385 -0.000002055 37 1 -0.000001414 -0.000002216 -0.000001083 38 1 -0.000001389 -0.000001034 -0.000000319 39 1 0.000001374 0.000001851 0.000000886 40 1 0.000001354 0.000000665 0.000000148 41 1 0.000001539 0.000002041 0.000000952 42 1 0.000001506 0.000001476 0.000000592 43 1 0.000000240 -0.000000599 -0.000000457 44 1 -0.000001896 -0.000001030 -0.000000217 45 1 -0.000001763 -0.000000699 -0.000000094 46 1 0.000002825 -0.000000351 -0.000000882 47 1 0.000002836 -0.000001883 -0.000001895 48 1 0.000002721 -0.000000837 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000055 Search for a local minimum. Step number 44 out of a maximum of 270 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 44 DE= 8.64D-12 DEPred=-1.57D-11 R=-5.49D-01 Trust test=-5.49D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00260 0.00277 0.00306 0.00437 0.00715 Eigenvalues --- 0.00866 0.00961 0.01458 0.01567 0.01651 Eigenvalues --- 0.01808 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02178 0.02189 Eigenvalues --- 0.02196 0.02204 0.02216 0.02221 0.02229 Eigenvalues --- 0.02234 0.02242 0.02258 0.02288 0.02437 Eigenvalues --- 0.02484 0.02549 0.03232 0.03552 0.04572 Eigenvalues --- 0.04796 0.04871 0.05136 0.05510 0.05547 Eigenvalues --- 0.05639 0.05998 0.06569 0.06689 0.07312 Eigenvalues --- 0.07686 0.08445 0.08486 0.09436 0.12524 Eigenvalues --- 0.15054 0.15662 0.15773 0.15902 0.15977 Eigenvalues --- 0.15998 0.16000 0.16003 0.16008 0.16013 Eigenvalues --- 0.16022 0.16087 0.16124 0.16867 0.17974 Eigenvalues --- 0.19267 0.20201 0.20611 0.22013 0.22125 Eigenvalues --- 0.22657 0.22963 0.23401 0.23637 0.23975 Eigenvalues --- 0.24310 0.24709 0.24921 0.24958 0.25008 Eigenvalues --- 0.25095 0.25678 0.25801 0.25880 0.26682 Eigenvalues --- 0.28049 0.29117 0.30164 0.30390 0.30734 Eigenvalues --- 0.32583 0.33501 0.34405 0.34479 0.34544 Eigenvalues --- 0.34658 0.34722 0.34962 0.35109 0.35300 Eigenvalues --- 0.35361 0.35389 0.35397 0.35431 0.35460 Eigenvalues --- 0.35795 0.35917 0.35986 0.36495 0.37304 Eigenvalues --- 0.40241 0.41149 0.42060 0.42160 0.42304 Eigenvalues --- 0.43099 0.43732 0.45373 0.46011 0.46455 Eigenvalues --- 0.46581 0.46949 0.47097 0.47158 0.47494 Eigenvalues --- 0.47911 0.47970 0.49305 0.49746 0.52196 Eigenvalues --- 0.52508 0.54090 0.54160 0.55914 0.59422 Eigenvalues --- 0.64054 0.67728 1.25921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.06834398D-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= 2.59679312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003852 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83803 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.241751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995914 7.980893 6.702269 2 9 0 -2.021068 10.794867 2.824879 3 9 0 2.455974 9.486220 0.047715 4 8 0 1.048787 8.394542 4.499215 5 7 0 1.085126 11.153073 5.099842 6 7 0 2.101568 10.866815 5.939427 7 7 0 2.715644 12.471290 4.466381 8 7 0 -0.528668 7.361649 6.475029 9 7 0 3.815395 4.272268 11.916716 10 6 0 3.051880 11.684237 5.520935 11 6 0 1.469609 12.101858 4.227239 12 6 0 -0.145197 10.402459 5.142131 13 6 0 -0.085433 9.167051 4.200851 14 6 0 -1.387759 8.319446 4.369449 15 6 0 -1.374628 7.097067 3.444433 16 6 0 -1.518758 7.871983 5.797060 17 6 0 -2.201521 7.295672 8.059291 18 6 0 -0.887688 7.036532 7.763088 19 6 0 3.017366 4.743826 11.213994 20 6 0 0.112753 6.453843 8.663789 21 6 0 -0.089425 6.421162 10.051803 22 6 0 0.857870 5.858292 10.892272 23 6 0 2.035997 5.322373 10.351030 24 6 0 2.253877 5.357395 8.966512 25 6 0 1.297122 5.919525 8.134993 26 6 0 0.058477 9.646034 2.765251 27 6 0 1.199038 9.328114 2.028183 28 6 0 1.343954 9.807256 0.734064 29 6 0 0.385385 10.606012 0.126380 30 6 0 -0.757891 10.929728 0.851249 31 6 0 -0.900404 10.449188 2.143918 32 1 0 4.021036 11.717422 5.999941 33 1 0 0.817860 12.487708 3.456391 34 1 0 0.858015 7.949093 5.349002 35 1 0 -2.243733 8.952929 4.122450 36 1 0 -2.739559 7.102766 8.976843 37 1 0 -0.985855 6.855514 10.483143 38 1 0 0.698066 5.838238 11.965381 39 1 0 3.166961 4.942276 8.552173 40 1 0 1.457240 5.942185 7.062419 41 1 0 1.969899 8.712406 2.474853 42 1 0 0.533495 10.963845 -0.886779 43 1 0 -1.539967 11.550729 0.427235 44 1 0 -0.972759 11.058217 4.869078 45 1 0 -0.281766 10.076409 6.174457 46 1 0 -0.494582 6.482819 3.647954 47 1 0 -2.270166 6.489658 3.598497 48 1 0 -1.345006 7.410136 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889061 0.000000 3 F 8.733395 5.428545 0.000000 4 O 4.624301 4.241341 4.794558 0.000000 5 N 5.411597 3.866808 5.493779 2.823397 0.000000 6 N 5.907181 5.167369 6.061676 3.048720 1.349074 7 N 7.601628 5.285959 5.338790 4.404472 2.190333 8 N 2.553900 5.228560 7.398125 2.731130 4.344004 9 N 9.345496 12.620226 13.034819 8.925614 10.063281 10 C 7.189306 5.813304 5.928113 3.984770 2.080283 11 C 6.561175 3.982419 5.028211 3.741024 1.345160 12 C 4.052727 3.007080 5.792984 2.422947 1.441841 13 C 4.016835 2.879195 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900257 2.441155 3.831198 15 C 3.744758 3.804662 5.649714 2.944308 5.024137 16 C 1.735873 4.198741 7.173509 2.923997 4.246396 17 C 1.715255 6.298889 9.522401 4.944307 5.868555 18 C 2.542001 6.308370 8.758312 4.030756 5.284959 19 C 8.184975 11.505571 12.144598 7.892483 9.066138 20 C 3.980358 7.582252 9.429885 4.688939 5.977457 21 C 4.701045 8.665389 10.768260 6.001749 6.949279 22 C 6.075625 9.886398 11.546437 6.880421 7.851025 23 C 6.760275 10.151399 11.120805 6.682555 7.904189 24 C 6.290457 9.249914 9.830207 5.534731 7.064489 25 C 4.973138 7.935783 8.914501 4.405254 6.053686 26 C 5.253771 2.376527 3.627470 2.356603 2.962345 27 C 6.423371 3.627006 2.350987 2.645776 3.574708 28 C 7.601942 4.082922 1.345633 4.032276 4.575832 29 C 7.846447 3.620577 2.355306 4.944935 5.052151 30 C 6.923786 2.347130 3.613629 4.795718 4.636501 31 C 5.591261 1.356130 4.072671 3.683523 3.629775 32 H 7.980758 6.887608 6.546501 4.704039 3.122217 33 H 6.737356 3.365120 4.828190 4.230226 2.133919 34 H 4.084741 4.770612 5.746293 0.978242 3.221669 35 H 2.857638 2.264068 6.243005 3.360719 4.108191 36 H 2.451635 7.210721 10.602064 6.005781 6.787072 37 H 4.427395 8.674051 11.298892 6.505058 7.192907 38 H 6.777670 10.747587 12.586849 7.899451 8.690968 39 H 7.115924 9.693831 9.668441 5.729858 7.404501 40 H 4.910867 7.321467 7.922356 3.570840 5.580639 41 H 6.562427 4.515194 2.593464 2.246670 3.691916 42 H 8.885290 4.508963 2.598573 5.989639 6.014959 43 H 7.364751 2.559587 4.513733 5.765777 5.374244 44 H 4.113838 2.312369 6.121514 3.364315 2.072955 45 H 3.469347 3.842008 6.736506 2.721303 2.045091 46 H 4.222526 4.647727 5.539669 2.600254 5.139527 47 H 3.519075 4.381251 6.627506 3.931326 5.937968 48 H 4.645644 3.477943 4.927395 3.334121 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414883 6.377199 0.000000 9 N 9.063843 11.132876 7.617553 0.000000 10 C 1.321517 1.358158 5.693451 9.819687 0.000000 11 C 2.203699 1.321466 5.613845 11.221999 2.086059 12 C 2.428839 3.594595 3.342184 9.957939 3.465220 13 C 3.270293 4.339878 2.937315 9.935288 4.233389 14 C 4.596664 5.838247 2.467566 10.020664 5.688421 15 C 5.702625 6.830592 3.157557 10.329347 6.704325 16 C 4.700643 6.391752 1.303979 8.880390 5.958209 17 C 5.980256 7.992156 2.304925 7.760411 7.300752 18 C 5.189649 7.306770 1.376115 6.856587 6.492196 19 C 8.133311 10.263286 6.471873 1.163200 8.976715 20 C 5.554445 7.784790 2.454832 5.389839 6.772962 21 C 6.440180 8.698816 3.724347 4.831487 7.622107 22 C 7.152815 9.406123 4.867710 3.508834 8.222322 23 C 7.085716 9.284290 5.075385 2.592364 8.052027 24 C 6.288096 8.430416 4.238759 3.509921 7.248292 25 C 5.472049 7.641764 2.858096 4.832865 6.568438 26 C 3.967356 4.235145 4.396090 11.257936 4.550663 27 C 4.298835 4.257283 5.160076 11.410083 4.602571 28 C 5.365859 4.786314 6.515089 12.719899 5.417953 29 C 6.066697 5.267350 7.187957 13.816415 6.113427 30 C 5.836953 5.245097 6.664131 13.699682 6.073682 31 C 4.857173 4.749583 5.331942 12.486020 5.343234 32 H 2.100370 2.150389 6.316508 9.512142 1.081578 33 H 3.231201 2.149868 6.099327 12.167817 3.146228 34 H 3.226163 4.967905 1.880403 8.087027 4.335194 35 H 5.083896 6.090367 3.317868 10.925759 6.120402 36 H 6.843279 8.883950 3.348752 7.721528 8.153155 37 H 6.802063 9.024382 4.065731 5.637401 8.015196 38 H 7.972987 10.212884 5.828346 3.488893 9.013713 39 H 6.562139 8.578079 4.881144 3.491350 7.392949 40 H 5.091978 7.138081 2.510723 5.649224 6.155502 41 H 4.081922 4.318742 4.905995 10.595729 4.391023 42 H 7.004666 5.974151 8.264395 14.814775 6.922429 43 H 6.641745 5.939054 7.426098 14.617253 6.859203 44 H 3.260946 3.970297 4.054740 10.892416 4.124868 45 H 2.521956 4.199696 2.742486 9.135006 3.758377 46 H 5.586615 6.843769 2.960719 9.583051 6.568121 47 H 6.614492 7.835270 3.473848 10.542469 7.681380 48 H 6.030962 6.810601 4.158693 11.273455 6.881583 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321437 1.554289 0.000000 14 C 4.742511 2.545573 1.562982 0.000000 15 C 5.809510 3.913988 2.553238 1.532983 0.000000 16 C 5.411702 2.952781 2.505894 1.501818 2.481154 17 C 7.159696 4.731852 4.781993 3.914749 4.692559 18 C 6.611853 4.330147 4.227559 3.662338 4.346441 19 C 10.264061 8.881974 8.853048 8.890331 9.230029 20 C 7.309180 5.297186 5.226719 4.916642 5.465136 21 C 8.284108 6.321291 6.463247 6.130114 6.765052 22 C 9.153087 7.397278 7.524149 7.324435 7.873304 23 C 9.153307 7.595888 7.556899 7.515575 7.904618 24 C 8.280312 6.770090 6.534323 6.570255 6.832706 25 C 7.315842 5.579804 5.285391 5.210329 5.525053 26 C 3.187440 2.502643 1.520224 2.534736 3.002051 27 C 3.550030 3.557788 2.529089 3.631867 3.688779 28 C 4.181299 4.690725 3.804159 4.784544 4.699140 29 C 4.497793 5.047842 4.346676 5.135762 5.140021 30 C 4.211052 4.366358 3.844355 4.425838 4.668433 31 C 3.562093 3.092217 2.557152 3.118702 3.626699 32 H 3.130502 4.452243 5.157927 6.592406 7.549272 33 H 1.080677 2.849115 3.520926 4.803419 5.819464 34 H 4.344866 2.658616 1.921397 2.477940 3.055818 35 H 4.869871 2.746769 2.170311 1.093160 2.158535 36 H 8.078784 5.685394 5.840870 4.953358 5.698301 37 H 8.525829 6.466369 6.754344 6.299355 7.053576 38 H 9.985342 8.252269 8.484267 8.258646 8.859304 39 H 8.534968 7.239640 6.881918 7.045988 7.166462 40 H 6.780853 5.113644 4.579101 4.582300 4.737409 41 H 3.848316 3.800564 2.722161 3.875278 3.838654 42 H 5.322082 6.092908 5.430977 6.189668 6.111653 43 H 4.878660 5.049173 4.694440 5.099550 5.382000 44 H 2.732454 1.090612 2.193259 2.814733 4.228690 45 H 3.310803 1.091172 2.181880 2.751035 4.186151 46 H 5.980571 4.209302 2.770956 2.165992 1.092338 47 H 6.773332 4.712570 3.507752 2.172817 1.093009 48 H 5.769067 4.233953 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726899 6.610662 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717066 3.032461 2.500824 3.717028 1.403043 22 C 5.971975 4.410410 3.771872 2.451319 2.424050 23 C 6.314700 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942726 3.759942 2.451644 2.424511 25 C 4.148157 3.760321 2.481817 3.717762 1.402801 26 C 3.850558 6.217609 5.716914 10.206269 6.707144 27 C 4.869411 7.215878 6.518812 10.425984 7.312503 28 C 6.129791 8.516890 7.878091 11.758724 8.697228 29 C 6.577027 8.976721 8.525327 12.815137 9.497483 30 C 5.864280 8.200385 7.933936 12.645333 9.045847 31 C 4.513291 6.828559 6.574302 11.409048 7.713494 32 H 6.746694 7.906518 7.008210 8.764973 7.076442 33 H 5.678330 7.567073 7.153450 11.179711 8.001355 34 H 2.419866 4.139250 3.115776 7.023864 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824579 2.747115 2.727839 4.584665 2.162945 38 H 6.862842 5.078312 4.648633 2.672354 3.409116 39 H 6.174933 5.882347 4.631279 2.673397 3.409616 40 H 3.765875 4.026439 2.680899 4.594088 2.152632 41 H 4.890204 7.112934 6.240175 9.655020 6.844927 42 H 7.644937 10.048282 9.605402 13.830653 10.570264 43 H 6.509120 8.763073 8.638181 13.544644 9.826014 44 H 3.363236 5.083706 4.955450 9.800541 6.064522 45 H 2.555792 3.869181 3.483065 8.044728 4.413095 46 H 2.756333 4.799403 4.170786 8.520730 5.052553 47 H 2.703538 4.533548 4.422005 9.434073 5.597925 48 H 3.435153 5.727323 5.397953 10.191638 6.504269 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418328 2.792718 2.411088 1.386648 0.000000 26 C 7.969662 9.001916 8.952579 7.852888 6.652462 27 C 8.630700 9.525131 9.274494 8.063479 6.994371 28 C 10.017009 10.909619 10.633868 9.402256 8.360048 29 C 10.782042 11.775759 11.626901 10.449267 9.323750 30 C 10.267630 11.364519 11.379547 10.294617 9.076241 31 C 8.911640 10.035016 10.112535 9.078746 7.825596 32 H 7.833508 8.262562 7.985550 7.236943 6.752316 33 H 9.006975 9.962082 10.018080 9.124962 8.078368 34 H 5.034735 5.924465 5.771272 4.663873 3.474724 35 H 6.797655 8.063945 8.384046 7.524712 6.151398 36 H 2.939954 4.261347 5.278648 5.289691 4.289938 37 H 1.085496 2.135687 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179290 8.957428 8.575014 7.312891 6.347441 42 H 11.860715 12.842037 12.663809 11.466444 10.364394 43 H 11.002220 12.151973 12.249965 11.210258 9.958367 44 H 7.010221 8.165126 8.485536 7.726546 6.498055 45 H 5.332133 6.430323 6.739187 6.041039 4.859658 46 H 6.416949 7.395897 7.258215 6.091606 4.864260 47 H 6.812157 7.961305 8.093349 7.110877 5.799172 48 H 7.819360 8.911872 8.890897 7.766414 6.490085 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391872 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518672 5.426539 6.208459 6.996564 7.068779 33 H 3.021498 3.488282 3.856509 3.849258 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760897 4.047145 5.008246 5.060980 4.100758 36 H 7.271939 8.291477 9.588157 10.018418 9.197714 37 H 8.273058 9.076004 10.449179 11.099958 10.460620 38 H 9.977514 10.544103 11.929491 12.766808 12.311256 39 H 8.079387 8.103749 9.386918 10.526589 10.514670 40 H 5.843003 6.072455 7.416177 8.426671 8.268072 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972486 4.902082 4.954011 4.025622 45 H 3.453068 4.465906 5.684478 6.107766 5.412153 46 H 3.330311 3.686152 4.787782 5.493319 5.259838 47 H 4.009936 4.749536 5.680959 6.004325 5.435860 48 H 2.665374 3.207369 3.967848 4.285558 3.888859 31 32 33 34 35 31 C 0.000000 32 H 6.379491 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962734 4.917582 0.000000 35 H 2.820977 7.100333 4.723521 3.483239 0.000000 36 H 7.827509 8.709917 8.492833 5.178807 5.218628 37 H 9.080995 8.294951 9.184238 5.563738 6.814677 38 H 10.967092 9.010739 10.799662 6.946781 8.936836 39 H 9.377381 7.290126 9.403128 4.963113 8.061228 40 H 7.075536 6.407439 7.500406 2.706020 5.604033 41 H 3.371138 5.065919 4.067372 3.174849 4.530686 42 H 3.392059 7.756141 4.611523 6.933902 6.070350 43 H 2.137623 7.874490 3.951338 6.553311 4.571484 44 H 2.793322 5.162499 2.691736 3.639878 2.570032 45 H 4.094743 4.608415 3.796238 2.550677 3.053237 46 H 4.261327 7.302310 6.149626 2.621649 3.063677 47 H 4.435079 8.525003 6.747792 3.870366 2.518517 48 H 3.081854 7.766882 5.619689 3.722222 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324984 0.000000 38 H 4.727330 2.463223 0.000000 39 H 6.303574 4.963367 4.306760 0.000000 40 H 4.756584 4.301655 4.962478 2.478374 0.000000 41 H 8.188151 8.735974 9.997426 7.251253 5.383558 42 H 11.086562 12.184495 13.837519 11.501663 9.447757 43 H 9.711807 11.111857 13.067905 11.482223 9.190466 44 H 5.970001 7.012889 8.966457 8.252710 6.073666 45 H 4.768298 5.425374 7.242718 6.626204 4.572135 46 H 5.815609 6.862948 8.427187 6.311223 3.969945 47 H 5.433492 7.012964 8.901657 7.516359 5.117815 48 H 6.732501 8.112563 9.909022 8.020460 5.636365 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950428 4.504915 0.000000 45 H 4.540658 7.163326 6.065250 1.773537 0.000000 46 H 3.524329 6.457581 6.095045 4.759629 4.398000 47 H 4.917452 6.927956 6.017020 4.916236 4.842942 48 H 3.562369 5.190792 4.589618 4.422171 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947519065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403576375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000035 -0.000011 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3498 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1690. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000062 -0.000003173 -0.000002079 2 9 -0.000000484 -0.000001479 -0.000000997 3 9 0.000002276 0.000002970 0.000001378 4 8 0.000000598 0.000000918 0.000000063 5 7 -0.000001998 0.000000979 0.000000646 6 7 -0.000002119 0.000001405 0.000001821 7 7 -0.000003128 0.000002319 0.000002166 8 7 0.000000274 -0.000000850 -0.000000708 9 7 -0.000000063 0.000001774 0.000001060 10 6 -0.000002800 0.000002185 0.000002084 11 6 -0.000002272 0.000001373 0.000001468 12 6 -0.000001650 -0.000000800 0.000000089 13 6 0.000000314 0.000000004 -0.000000133 14 6 0.000000756 -0.000001536 -0.000000812 15 6 0.000002472 -0.000000976 -0.000001146 16 6 0.000000401 -0.000001605 -0.000001389 17 6 -0.000000520 -0.000002695 -0.000001740 18 6 0.000000008 -0.000001617 -0.000000897 19 6 0.000000222 0.000000999 0.000000921 20 6 0.000000022 -0.000000881 -0.000000396 21 6 -0.000000776 -0.000001274 -0.000000828 22 6 -0.000000631 -0.000000681 -0.000000299 23 6 -0.000000306 0.000000644 0.000000294 24 6 0.000000728 0.000000949 0.000000360 25 6 0.000000728 0.000000247 0.000000111 26 6 0.000000589 0.000000287 0.000000209 27 6 0.000001407 0.000001470 0.000000531 28 6 0.000001435 0.000001844 0.000001014 29 6 0.000001299 0.000001144 0.000000420 30 6 0.000000646 -0.000000022 -0.000000249 31 6 0.000000075 -0.000000334 -0.000000229 32 1 -0.000003100 0.000003126 0.000002733 33 1 -0.000002287 0.000000785 0.000001157 34 1 0.000000438 0.000000467 0.000000350 35 1 0.000000386 -0.000001957 -0.000001364 36 1 -0.000000696 -0.000003434 -0.000002024 37 1 -0.000001430 -0.000002126 -0.000001085 38 1 -0.000001356 -0.000000995 -0.000000345 39 1 0.000001339 0.000001793 0.000000910 40 1 0.000001312 0.000000621 0.000000069 41 1 0.000001539 0.000002031 0.000000975 42 1 0.000001476 0.000001465 0.000000660 43 1 0.000000235 -0.000000609 -0.000000467 44 1 -0.000001839 -0.000000969 -0.000000311 45 1 -0.000001746 -0.000000628 0.000000081 46 1 0.000002768 -0.000000358 -0.000000915 47 1 0.000002803 -0.000001944 -0.000001939 48 1 0.000002718 -0.000000856 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000087 Search for a local minimum. Step number 45 out of a maximum of 270 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 45 DE= -4.55D-13 DEPred=-2.24D-11 R= 2.03D-02 Trust test= 2.03D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00303 0.00344 0.00466 0.00681 Eigenvalues --- 0.00871 0.00971 0.01456 0.01569 0.01649 Eigenvalues --- 0.01808 0.01905 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02236 0.02242 0.02263 0.02287 0.02434 Eigenvalues --- 0.02485 0.02550 0.03233 0.03551 0.04577 Eigenvalues --- 0.04801 0.04875 0.05141 0.05502 0.05544 Eigenvalues --- 0.05638 0.06008 0.06574 0.06682 0.07232 Eigenvalues --- 0.07620 0.08451 0.08469 0.09444 0.12491 Eigenvalues --- 0.14993 0.15622 0.15764 0.15902 0.15981 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16012 Eigenvalues --- 0.16019 0.16097 0.16117 0.16827 0.18028 Eigenvalues --- 0.19215 0.20165 0.20707 0.22006 0.22116 Eigenvalues --- 0.22682 0.22959 0.23398 0.23640 0.23958 Eigenvalues --- 0.24286 0.24687 0.24917 0.24951 0.25006 Eigenvalues --- 0.25093 0.25711 0.25779 0.25879 0.26669 Eigenvalues --- 0.28043 0.29092 0.30177 0.30354 0.30715 Eigenvalues --- 0.32623 0.33499 0.34388 0.34477 0.34529 Eigenvalues --- 0.34662 0.34709 0.34956 0.35124 0.35300 Eigenvalues --- 0.35360 0.35389 0.35399 0.35436 0.35461 Eigenvalues --- 0.35789 0.35917 0.35982 0.36521 0.37309 Eigenvalues --- 0.40214 0.41175 0.42101 0.42192 0.42303 Eigenvalues --- 0.43113 0.43770 0.45372 0.45763 0.46478 Eigenvalues --- 0.46621 0.46945 0.47057 0.47202 0.47480 Eigenvalues --- 0.47901 0.47990 0.49230 0.49628 0.52134 Eigenvalues --- 0.52507 0.54137 0.54148 0.55846 0.59405 Eigenvalues --- 0.63920 0.67686 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.21154422D-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= 2.50731052D-03 Quartic linear search produced a step of -0.44357. Iteration 1 RMS(Cart)= 0.00001594 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 3.28032 -0.00000 -0.00000 0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 -0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 -0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 -0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 -0.00000 0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 -0.00000 -0.00000 -0.00000 2.89692 R24 2.83803 -0.00000 -0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 -0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 -0.00000 0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 -0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 -0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 -0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 -0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 -0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 0.00000 2.11086 A5 2.25250 -0.00000 -0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 -0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 -0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 -0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 -0.00000 0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 0.00000 1.86513 A18 1.93421 -0.00000 -0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 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0.00000 0.00000 2.09248 A58 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 -0.00000 0.00000 2.09666 A60 2.08873 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 -0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 -0.00000 0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A66 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 -0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A70 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 0.00000 2.07103 A73 2.07688 -0.00000 -0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 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3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 -0.00000 0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 -0.00000 0.00000 -0.00000 -0.00969 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.355902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980899 6.702270 2 9 0 -2.021071 10.794858 2.824872 3 9 0 2.455988 9.486234 0.047725 4 8 0 1.048787 8.394539 4.499214 5 7 0 1.085119 11.153074 5.099843 6 7 0 2.101564 10.866815 5.939423 7 7 0 2.715628 12.471302 4.466384 8 7 0 -0.528668 7.361643 6.475027 9 7 0 3.815394 4.272260 11.916713 10 6 0 3.051872 11.684243 5.520933 11 6 0 1.469594 12.101866 4.227245 12 6 0 -0.145202 10.402455 5.142131 13 6 0 -0.085434 9.167047 4.200850 14 6 0 -1.387759 8.319441 4.369447 15 6 0 -1.374626 7.097061 3.444432 16 6 0 -1.518758 7.871979 5.797059 17 6 0 -2.201518 7.295680 8.059294 18 6 0 -0.887687 7.036533 7.763088 19 6 0 3.017365 4.743819 11.213991 20 6 0 0.112754 6.453842 8.663788 21 6 0 -0.089411 6.421186 10.051805 22 6 0 0.857884 5.858314 10.892273 23 6 0 2.035996 5.322369 10.351028 24 6 0 2.253864 5.357366 8.966507 25 6 0 1.297110 5.919498 8.134989 26 6 0 0.058478 9.646033 2.765251 27 6 0 1.199044 9.328119 2.028188 28 6 0 1.343963 9.807264 0.734070 29 6 0 0.385394 10.606018 0.126384 30 6 0 -0.757887 10.929728 0.851248 31 6 0 -0.900404 10.449185 2.143916 32 1 0 4.021030 11.717430 5.999935 33 1 0 0.817841 12.487717 3.456402 34 1 0 0.858013 7.949090 5.349001 35 1 0 -2.243733 8.952922 4.122447 36 1 0 -2.739553 7.102778 8.976848 37 1 0 -0.985830 6.855560 10.483146 38 1 0 0.698090 5.838280 11.965384 39 1 0 3.166937 4.942225 8.552166 40 1 0 1.457217 5.942140 7.062412 41 1 0 1.969905 8.712413 2.474859 42 1 0 0.533507 10.963854 -0.886774 43 1 0 -1.539963 11.550726 0.427232 44 1 0 -0.972765 11.058210 4.869077 45 1 0 -0.281770 10.076404 6.174457 46 1 0 -0.494580 6.482813 3.647954 47 1 0 -2.270163 6.489651 3.598494 48 1 0 -1.345002 7.410130 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889059 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866811 5.493772 2.823400 0.000000 6 N 5.907173 5.167371 6.061660 3.048719 1.349074 7 N 7.601617 5.285958 5.338782 4.404479 2.190333 8 N 2.553900 5.228562 7.398126 2.731130 4.344005 9 N 9.345495 12.620229 13.034814 8.925614 10.063286 10 C 7.189297 5.813304 5.928096 3.984773 2.080283 11 C 6.561162 3.982419 5.028209 3.741032 1.345160 12 C 4.052716 3.007084 5.792980 2.422948 1.441841 13 C 4.016831 2.879197 4.879462 1.404367 2.474405 14 C 2.853564 2.985714 5.900261 2.441154 3.831198 15 C 3.744763 3.804662 5.649723 2.944307 5.024138 16 C 1.735873 4.198742 7.173511 2.923996 4.246394 17 C 1.715255 6.298887 9.522401 4.944304 5.868545 18 C 2.542001 6.308371 8.758311 4.030754 5.284955 19 C 8.184974 11.505574 12.144593 7.892483 9.066142 20 C 3.980358 7.582253 9.429883 4.688938 5.977456 21 C 4.701045 8.665383 10.768249 6.001740 6.949260 22 C 6.075625 9.886394 11.546426 6.880413 7.851010 23 C 6.760274 10.151402 11.120801 6.682555 7.904191 24 C 6.290456 9.249923 9.830213 5.534739 7.064509 25 C 4.973136 7.935793 8.914508 4.405264 6.053707 26 C 5.253769 2.376527 3.627470 2.356602 2.962344 27 C 6.423371 3.627006 2.350987 2.645774 3.574703 28 C 7.601943 4.082922 1.345633 4.032274 4.575825 29 C 7.846449 3.620577 2.355305 4.944934 5.052146 30 C 6.923786 2.347130 3.613629 4.795718 4.636497 31 C 5.591260 1.356130 4.072672 3.683523 3.629774 32 H 7.980752 6.887608 6.546479 4.704040 3.122217 33 H 6.737342 3.365119 4.828198 4.230236 2.133918 34 H 4.084738 4.770614 5.746291 0.978242 3.221672 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210720 10.602064 6.005778 6.787060 37 H 4.427396 8.674039 11.298875 6.505041 7.192872 38 H 6.777671 10.747579 12.586833 7.899439 8.690942 39 H 7.115922 9.693846 9.668453 5.729874 7.404536 40 H 4.910864 7.321483 7.922372 3.570863 5.580678 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885291 4.508963 2.598573 5.989637 6.014952 43 H 7.364751 2.559586 4.513732 5.765777 5.374242 44 H 4.113825 2.312374 6.121511 3.364315 2.072954 45 H 3.469335 3.842013 6.736503 2.721303 2.045092 46 H 4.222531 4.647728 5.539679 2.600254 5.139529 47 H 3.519085 4.381250 6.627517 3.931326 5.937969 48 H 4.645649 3.477941 4.927406 3.334119 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414886 6.377203 0.000000 9 N 9.063849 11.132887 7.617553 0.000000 10 C 1.321517 1.358158 5.693455 9.819698 0.000000 11 C 2.203699 1.321466 5.613847 11.222006 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270292 4.339880 2.937315 9.935288 4.233389 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830595 3.157555 10.329344 6.704325 16 C 4.700642 6.391752 1.303979 8.880389 5.958209 17 C 5.980249 7.992146 2.304925 7.760410 7.300745 18 C 5.189647 7.306767 1.376115 6.856586 6.492195 19 C 8.133317 10.263296 6.471873 1.163200 8.976725 20 C 5.554445 7.784791 2.454832 5.389839 6.772964 21 C 6.440161 8.698797 3.724345 4.831487 7.622088 22 C 7.152799 9.406108 4.867708 3.508834 8.222307 23 C 7.085721 9.284297 5.075384 2.592364 8.052035 24 C 6.288121 8.430446 4.238760 3.509921 7.248322 25 C 5.472074 7.641792 2.858098 4.832865 6.568468 26 C 3.967351 4.235144 4.396091 11.257935 4.550658 27 C 4.298824 4.257280 5.160077 11.410080 4.602560 28 C 5.365846 4.786307 6.515090 12.719896 5.417939 29 C 6.066686 5.267341 7.187958 13.816412 6.113414 30 C 5.836946 5.245090 6.664132 13.699682 6.073673 31 C 4.857170 4.749580 5.331944 12.486021 5.343229 32 H 2.100370 2.150389 6.316513 9.512156 1.081578 33 H 3.231201 2.149868 6.099329 12.167823 3.146228 34 H 3.226164 4.967912 1.880402 8.087027 4.335199 35 H 5.083896 6.090366 3.317868 10.925758 6.120401 36 H 6.843270 8.883937 3.348751 7.721526 8.153145 37 H 6.802028 9.024343 4.065727 5.637402 8.015159 38 H 7.972961 10.212856 5.828344 3.488893 9.013686 39 H 6.562180 8.578129 4.881146 3.491350 7.392999 40 H 5.092024 7.138131 2.510727 5.649224 6.155553 41 H 4.081909 4.318741 4.905995 10.595725 4.391013 42 H 7.004654 5.974141 8.264396 14.814772 6.922414 43 H 6.641740 5.939047 7.426100 14.617253 6.859196 44 H 3.260947 3.970294 4.054738 10.892417 4.124868 45 H 2.521958 4.199696 2.742485 9.135007 3.758379 46 H 5.586614 6.843775 2.960717 9.583047 6.568123 47 H 6.614493 7.835273 3.473848 10.542466 7.681381 48 H 6.030960 6.810604 4.158692 11.273452 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553239 1.532983 0.000000 16 C 5.411701 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731842 4.781989 3.914749 4.692564 18 C 6.611850 4.330142 4.227557 3.662338 4.346442 19 C 10.264067 8.881975 8.853048 8.890330 9.230026 20 C 7.309179 5.297183 5.226718 4.916641 5.465136 21 C 8.284088 6.321274 6.463238 6.130111 6.765054 22 C 9.153072 7.397264 7.524141 7.324432 7.873305 23 C 9.153311 7.595887 7.556898 7.515574 7.904615 24 C 8.280336 6.770103 6.534331 6.570256 6.832700 25 C 7.315865 5.579817 5.285400 5.210331 5.525048 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550031 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497790 5.047840 4.346676 5.135766 5.140028 30 C 4.211049 4.366358 3.844355 4.425841 4.668437 31 C 3.562093 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592406 7.549272 33 H 1.080677 2.849115 3.520931 4.803421 5.819470 34 H 4.344872 2.658615 1.921397 2.477939 3.055817 35 H 4.869870 2.746769 2.170312 1.093160 2.158535 36 H 8.078770 5.685383 5.840866 4.953358 5.698306 37 H 8.525792 6.466340 6.754327 6.299350 7.053580 38 H 9.985315 8.252249 8.484255 8.258643 8.859306 39 H 8.535009 7.239662 6.881933 7.045991 7.166454 40 H 6.780896 5.113671 4.579120 4.582304 4.737400 41 H 3.848319 3.800560 2.722160 3.875281 3.838661 42 H 5.322078 6.092906 5.430977 6.189672 6.111661 43 H 4.878657 5.049175 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814731 4.228689 45 H 3.310802 1.091172 2.181881 2.751035 4.186151 46 H 5.980577 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869412 7.215876 6.518810 10.425981 7.312502 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976721 8.525327 12.815135 9.497482 30 C 5.864282 8.200385 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713494 32 H 6.746695 7.906512 7.008210 8.764986 7.076446 33 H 5.678328 7.567060 7.153445 11.179716 8.001354 34 H 2.419864 4.139247 3.115773 7.023864 3.712006 35 H 2.120932 4.271650 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747119 2.727838 4.584665 2.162944 38 H 6.862840 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509122 8.763073 8.638182 13.544645 9.826014 44 H 3.363232 5.083695 4.955444 9.800542 6.064519 45 H 2.555789 3.869169 3.483059 8.044729 4.413091 46 H 2.756333 4.799407 4.170787 8.520726 5.052552 47 H 2.703540 4.533556 4.422009 9.434070 5.597926 48 H 3.435153 5.727326 5.397953 10.191635 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952578 7.852895 6.652470 27 C 8.630690 9.525121 9.274492 8.063486 6.994379 28 C 10.016999 10.909609 10.633865 9.402262 8.360056 29 C 10.782033 11.775751 11.626899 10.449273 9.323758 30 C 10.267622 11.364512 11.379547 10.294624 9.076249 31 C 8.911632 10.035009 10.112536 9.078754 7.825605 32 H 7.833491 8.262548 7.985561 7.236978 6.752349 33 H 9.006955 9.962066 10.018083 9.124984 8.078389 34 H 5.034726 5.924458 5.771272 4.663880 3.474734 35 H 6.797652 8.063942 8.384045 7.524714 6.151400 36 H 2.939957 4.261348 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179279 8.957417 8.575010 7.312897 6.347448 42 H 11.860706 12.842028 12.663807 11.466450 10.364401 43 H 11.002213 12.151967 12.249965 11.210266 9.958375 44 H 7.010205 8.165113 8.485535 7.726558 6.498067 45 H 5.332114 6.430309 6.739187 6.041052 4.859672 46 H 6.416951 7.395898 7.258212 6.091599 4.864253 47 H 6.812164 7.961311 8.093347 7.110869 5.799163 48 H 7.819361 8.911872 8.890894 7.766409 6.490081 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518666 5.426526 6.208442 6.996548 7.068769 33 H 3.021505 3.488291 3.856517 3.849262 3.420099 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273042 9.075987 10.449162 11.099942 10.460606 38 H 9.977501 10.544088 11.929476 12.766794 12.311244 39 H 8.079400 8.103762 9.386931 10.526602 10.514684 40 H 5.843020 6.072473 7.416194 8.426687 8.268088 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902080 4.954010 4.025622 45 H 3.453068 4.465904 5.684476 6.107765 5.412154 46 H 3.330315 3.686159 4.787790 5.493326 5.259843 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665377 3.207376 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379485 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962739 4.917589 0.000000 35 H 2.820979 7.100333 4.723519 3.483238 0.000000 36 H 7.827508 8.709908 8.492817 5.178803 5.218628 37 H 9.080980 8.294915 9.184202 5.563723 6.814671 38 H 10.967081 9.010711 10.799636 6.946770 8.936832 39 H 9.377395 7.290183 9.403165 4.963127 8.061232 40 H 7.075552 6.407493 7.500446 2.706043 5.604037 41 H 3.371138 5.065906 4.067382 3.174848 4.530689 42 H 3.392059 7.756123 4.611527 6.933902 6.070355 43 H 2.137623 7.874481 3.951337 6.553311 4.571487 44 H 2.793323 5.162499 2.691730 3.639877 2.570030 45 H 4.094745 4.608418 3.796235 2.550677 3.053237 46 H 4.261329 7.302312 6.149635 2.621648 3.063677 47 H 4.435082 8.525005 6.747797 3.870365 2.518517 48 H 3.081857 7.766881 5.619696 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324994 0.000000 38 H 4.727334 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735957 9.997410 7.251266 5.383577 42 H 11.086562 12.184480 13.837505 11.501676 9.447773 43 H 9.711807 11.111844 13.067895 11.482237 9.190481 44 H 5.969989 7.012860 8.966437 8.252730 6.073690 45 H 4.768285 5.425342 7.242696 6.626227 4.572164 46 H 5.815615 6.862953 8.427189 6.311213 3.969932 47 H 5.433502 7.012976 8.901666 7.516346 5.117798 48 H 6.732506 8.112565 9.909022 8.020453 5.636358 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950427 4.504917 0.000000 45 H 4.540654 7.163325 6.065252 1.773537 0.000000 46 H 3.524337 6.457588 6.095049 4.759628 4.398000 47 H 4.917459 6.927964 6.017024 4.916234 4.842943 48 H 3.562377 5.190801 4.589622 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948808447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404865724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000017 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3132 1474. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000188 -0.000003154 -0.000001982 2 9 -0.000000442 -0.000001526 -0.000000875 3 9 0.000002267 0.000002949 0.000001403 4 8 0.000000659 0.000000797 0.000000378 5 7 -0.000002186 0.000000617 0.000000990 6 7 -0.000002269 0.000001417 0.000001491 7 7 -0.000002805 0.000002207 0.000002300 8 7 0.000000512 -0.000000946 -0.000000771 9 7 -0.000000007 0.000001725 0.000001106 10 6 -0.000002778 0.000002475 0.000002061 11 6 -0.000002332 0.000001319 0.000001390 12 6 -0.000001481 -0.000000350 0.000000119 13 6 0.000000200 -0.000000123 -0.000000087 14 6 0.000000780 -0.000001286 -0.000001038 15 6 0.000002405 -0.000001036 -0.000001251 16 6 0.000000314 -0.000001663 -0.000001200 17 6 -0.000000536 -0.000002748 -0.000001735 18 6 -0.000000050 -0.000001501 -0.000000990 19 6 -0.000000024 0.000001175 0.000000729 20 6 -0.000000014 -0.000000875 -0.000000506 21 6 -0.000000795 -0.000001257 -0.000000627 22 6 -0.000000731 -0.000000695 -0.000000263 23 6 -0.000000005 0.000000480 0.000000339 24 6 0.000000771 0.000000953 0.000000508 25 6 0.000000767 0.000000223 -0.000000019 26 6 0.000000517 0.000000324 0.000000063 27 6 0.000001309 0.000001458 0.000000637 28 6 0.000001577 0.000001848 0.000000850 29 6 0.000001222 0.000001144 0.000000452 30 6 0.000000558 -0.000000015 -0.000000127 31 6 0.000000170 -0.000000389 -0.000000319 32 1 -0.000003130 0.000003090 0.000002750 33 1 -0.000002344 0.000000832 0.000001050 34 1 0.000000571 0.000000459 0.000000206 35 1 0.000000377 -0.000001978 -0.000001401 36 1 -0.000000755 -0.000003411 -0.000002054 37 1 -0.000001413 -0.000002172 -0.000001103 38 1 -0.000001384 -0.000001009 -0.000000346 39 1 0.000001343 0.000001838 0.000000887 40 1 0.000001328 0.000000665 0.000000099 41 1 0.000001542 0.000002032 0.000000976 42 1 0.000001504 0.000001470 0.000000612 43 1 0.000000242 -0.000000607 -0.000000448 44 1 -0.000001897 -0.000001022 -0.000000253 45 1 -0.000001755 -0.000000654 -0.000000016 46 1 0.000002823 -0.000000360 -0.000000882 47 1 0.000002838 -0.000001884 -0.000001912 48 1 0.000002728 -0.000000834 -0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000022 Search for a local minimum. Step number 46 out of a maximum of 270 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 46 DE= -2.68D-11 DEPred=-2.36D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00304 0.00314 0.00450 0.00689 Eigenvalues --- 0.00869 0.00965 0.01463 0.01563 0.01651 Eigenvalues --- 0.01808 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02179 0.02189 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02229 Eigenvalues --- 0.02235 0.02242 0.02260 0.02289 0.02436 Eigenvalues --- 0.02485 0.02550 0.03232 0.03556 0.04575 Eigenvalues --- 0.04801 0.04868 0.05137 0.05508 0.05547 Eigenvalues --- 0.05639 0.06003 0.06575 0.06686 0.07290 Eigenvalues --- 0.07637 0.08444 0.08466 0.09442 0.12519 Eigenvalues --- 0.15095 0.15656 0.15780 0.15903 0.15979 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16021 0.16092 0.16118 0.16874 0.18004 Eigenvalues --- 0.19233 0.20146 0.20657 0.22012 0.22145 Eigenvalues --- 0.22681 0.22963 0.23397 0.23637 0.23969 Eigenvalues --- 0.24311 0.24699 0.24913 0.24956 0.25009 Eigenvalues --- 0.25093 0.25704 0.25783 0.25881 0.26755 Eigenvalues --- 0.28059 0.29125 0.30180 0.30365 0.30751 Eigenvalues --- 0.32613 0.33504 0.34398 0.34474 0.34536 Eigenvalues --- 0.34663 0.34715 0.34967 0.35117 0.35300 Eigenvalues --- 0.35360 0.35389 0.35404 0.35435 0.35463 Eigenvalues --- 0.35792 0.35917 0.35999 0.36513 0.37311 Eigenvalues --- 0.40185 0.41171 0.42116 0.42223 0.42311 Eigenvalues --- 0.43116 0.43772 0.45372 0.45849 0.46460 Eigenvalues --- 0.46609 0.46947 0.47005 0.47236 0.47477 Eigenvalues --- 0.47912 0.48005 0.49262 0.49677 0.52201 Eigenvalues --- 0.52481 0.54098 0.54156 0.55877 0.59382 Eigenvalues --- 0.63956 0.67710 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.22671120D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56494138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 -0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 -0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27211 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 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-0.00000 -3.13823 D30 0.93567 0.00000 0.00000 0.00000 0.00000 0.93567 D31 3.05858 0.00000 0.00000 0.00000 0.00000 3.05859 D32 -1.11153 -0.00000 0.00000 0.00000 0.00000 -1.11152 D33 3.05788 0.00000 0.00000 0.00000 0.00000 3.05788 D34 -1.10239 0.00000 0.00000 0.00000 0.00000 -1.10239 D35 1.01069 -0.00000 0.00000 0.00000 0.00000 1.01069 D36 -1.12690 0.00000 0.00000 0.00000 0.00000 -1.12690 D37 0.99602 0.00000 0.00000 0.00000 0.00000 0.99602 D38 3.10909 0.00000 0.00000 0.00000 0.00000 3.10910 D39 -1.03738 0.00000 0.00000 0.00000 0.00000 -1.03738 D40 1.08202 0.00000 0.00000 0.00000 0.00000 1.08202 D41 -3.13518 0.00000 0.00000 0.00000 0.00000 -3.13518 D42 3.13067 -0.00000 0.00000 0.00000 0.00000 3.13067 D43 -1.03311 -0.00000 0.00000 0.00000 0.00000 -1.03311 D44 1.03288 -0.00000 0.00000 0.00000 0.00000 1.03288 D45 1.03474 0.00000 0.00000 0.00000 0.00000 1.03474 D46 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D47 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D48 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 -0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14259 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 0.00000 0.00000 -0.00000 -0.00000 2.33854 D64 -0.80427 0.00000 0.00000 -0.00000 -0.00000 -0.80427 D65 -1.81028 -0.00000 0.00000 -0.00000 -0.00000 -1.81028 D66 1.33009 -0.00000 0.00000 -0.00000 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0.00000 3.14096 D85 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 -0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.976494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980898 6.702270 2 9 0 -2.021071 10.794855 2.824873 3 9 0 2.455994 9.486241 0.047729 4 8 0 1.048788 8.394538 4.499216 5 7 0 1.085116 11.153076 5.099841 6 7 0 2.101567 10.866816 5.939415 7 7 0 2.715619 12.471313 4.466381 8 7 0 -0.528668 7.361642 6.475027 9 7 0 3.815391 4.272255 11.916712 10 6 0 3.051870 11.684250 5.520924 11 6 0 1.469584 12.101874 4.227246 12 6 0 -0.145202 10.402453 5.142132 13 6 0 -0.085433 9.167046 4.200851 14 6 0 -1.387758 8.319439 4.369447 15 6 0 -1.374622 7.097059 3.444432 16 6 0 -1.518757 7.871977 5.797058 17 6 0 -2.201518 7.295679 8.059294 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017363 4.743815 11.213991 20 6 0 0.112753 6.453841 8.663788 21 6 0 -0.089405 6.421199 10.051806 22 6 0 0.857889 5.858326 10.892274 23 6 0 2.035994 5.322365 10.351028 24 6 0 2.253856 5.357348 8.966505 25 6 0 1.297102 5.919482 8.134988 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328121 2.028190 28 6 0 1.343967 9.807268 0.734073 29 6 0 0.385397 10.606021 0.126386 30 6 0 -0.757885 10.929728 0.851249 31 6 0 -0.900402 10.449184 2.143917 32 1 0 4.021030 11.717438 5.999921 33 1 0 0.817826 12.487726 3.456408 34 1 0 0.858014 7.949088 5.349002 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739553 7.102777 8.976848 37 1 0 -0.985817 6.855585 10.483148 38 1 0 0.698101 5.838303 11.965386 39 1 0 3.166923 4.942196 8.552163 40 1 0 1.457203 5.942114 7.062410 41 1 0 1.969909 8.712417 2.474862 42 1 0 0.533511 10.963858 -0.886771 43 1 0 -1.539962 11.550725 0.427233 44 1 0 -0.972768 11.058207 4.869079 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494576 6.482812 3.647957 47 1 0 -2.270160 6.489649 3.598492 48 1 0 -1.344995 7.410128 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624298 4.241342 4.794557 0.000000 5 N 5.411586 3.866808 5.493767 2.823402 0.000000 6 N 5.907178 5.167368 6.061647 3.048717 1.349074 7 N 7.601617 5.285952 5.338777 4.404486 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344008 9 N 9.345495 12.620228 13.034814 8.925613 10.063291 10 C 7.189300 5.813299 5.928083 3.984775 2.080283 11 C 6.561160 3.982414 5.028210 3.741039 1.345160 12 C 4.052715 3.007084 5.792979 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474405 14 C 2.853564 2.985713 5.900263 2.441154 3.831198 15 C 3.744764 3.804661 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944303 5.868547 18 C 2.542001 6.308369 8.758312 4.030754 5.284957 19 C 8.184974 11.505573 12.144593 7.892482 9.066148 20 C 3.980358 7.582252 9.429883 4.688937 5.977459 21 C 4.701046 8.665378 10.768245 6.001734 6.949253 22 C 6.075625 9.886390 11.546422 6.880408 7.851006 23 C 6.760274 10.151401 11.120801 6.682554 7.904196 24 C 6.290455 9.249926 9.830218 5.534744 7.064524 25 C 4.973135 7.935796 8.914513 4.405270 6.053723 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423372 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575820 29 C 7.846449 3.620577 2.355305 4.944935 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629771 32 H 7.980756 6.887603 6.546462 4.704041 3.122217 33 H 6.737337 3.365113 4.828208 4.230246 2.133918 34 H 4.084738 4.770614 5.746292 0.978242 3.221676 35 H 2.857637 2.264068 6.243010 3.360719 4.108190 36 H 2.451637 7.210718 10.602064 6.005778 6.787061 37 H 4.427397 8.674029 11.298866 6.505032 7.192857 38 H 6.777672 10.747572 12.586826 7.899432 8.690932 39 H 7.115921 9.693852 9.668462 5.729882 7.404558 40 H 4.910862 7.321490 7.922384 3.570876 5.580703 41 H 6.562428 4.515194 2.593464 2.246668 3.691909 42 H 8.885291 4.508963 2.598573 5.989638 6.014947 43 H 7.364750 2.559586 4.513732 5.765777 5.374237 44 H 4.113821 2.312374 6.121511 3.364315 2.072954 45 H 3.469336 3.842015 6.736501 2.721303 2.045092 46 H 4.222531 4.647728 5.539683 2.600252 5.139530 47 H 3.519088 4.381248 6.627519 3.931325 5.937969 48 H 4.645651 3.477942 4.927407 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414891 6.377209 0.000000 9 N 9.063858 11.132901 7.617552 0.000000 10 C 1.321517 1.358158 5.693462 9.819712 0.000000 11 C 2.203699 1.321466 5.613852 11.222015 2.086058 12 C 2.428840 3.594595 3.342183 9.957940 3.465220 13 C 3.270289 4.339882 2.937315 9.935287 4.233388 14 C 4.596664 5.838249 2.467565 10.020662 5.688422 15 C 5.702622 6.830597 3.157554 10.329341 6.704325 16 C 4.700646 6.391755 1.303979 8.880389 5.958213 17 C 5.980255 7.992149 2.304925 7.760410 7.300751 18 C 5.189653 7.306773 1.376115 6.856586 6.492202 19 C 8.133325 10.263309 6.471873 1.163200 8.976739 20 C 5.554453 7.784800 2.454832 5.389838 6.772974 21 C 6.440158 8.698794 3.724344 4.831487 7.622087 22 C 7.152798 9.406107 4.867707 3.508833 8.222308 23 C 7.085730 9.284310 5.075384 2.592364 8.052048 24 C 6.288140 8.430471 4.238761 3.509921 7.248348 25 C 5.472095 7.641816 2.858099 4.832864 6.568493 26 C 3.967345 4.235143 4.396090 11.257934 4.550652 27 C 4.298814 4.257278 5.160077 11.410079 4.602552 28 C 5.365835 4.786302 6.515090 12.719895 5.417927 29 C 6.066675 5.267333 7.187958 13.816412 6.113402 30 C 5.836938 5.245082 6.664132 13.699681 6.073664 31 C 4.857164 4.749574 5.331943 12.486020 5.343222 32 H 2.100370 2.150388 6.316521 9.512174 1.081578 33 H 3.231201 2.149868 6.099332 12.167831 3.146228 34 H 3.226166 4.967920 1.880402 8.087026 4.335204 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843277 8.883940 3.348751 7.721525 8.153152 37 H 6.802017 9.024329 4.065725 5.637402 8.015148 38 H 7.972954 10.212849 5.828342 3.488893 9.013680 39 H 6.562207 8.578164 4.881148 3.491349 7.393033 40 H 5.092054 7.138166 2.510729 5.649224 6.155588 41 H 4.081899 4.318742 4.905996 10.595725 4.391005 42 H 7.004643 5.974131 8.264396 14.814772 6.922401 43 H 6.641733 5.939037 7.426099 14.617253 6.859186 44 H 3.260948 3.970293 4.054736 10.892417 4.124868 45 H 2.521961 4.199696 2.742486 9.135005 3.758380 46 H 5.586612 6.843779 2.960714 9.583042 6.568124 47 H 6.614492 7.835274 3.473848 10.542464 7.681382 48 H 6.030955 6.810603 4.158690 11.273448 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731841 4.781988 3.914749 4.692564 18 C 6.611852 4.330141 4.227557 3.662338 4.346442 19 C 10.264076 8.881975 8.853048 8.890330 9.230024 20 C 7.309184 5.297183 5.226717 4.916641 5.465135 21 C 8.284082 6.321266 6.463232 6.130109 6.765055 22 C 9.153068 7.397257 7.524137 7.324430 7.873304 23 C 9.153319 7.595887 7.556897 7.515573 7.904613 24 C 8.280355 6.770110 6.534335 6.570257 6.832696 25 C 7.315884 5.579826 5.285405 5.210332 5.525044 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688787 28 C 4.181298 4.690720 3.804158 4.784548 4.699150 29 C 4.497787 5.047839 4.346676 5.135767 5.140030 30 C 4.211044 4.366357 3.844355 4.425841 4.668438 31 C 3.562090 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592407 7.549270 33 H 1.080677 2.849114 3.520936 4.803422 5.819473 34 H 4.344880 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078770 5.685382 5.840866 4.953359 5.698307 37 H 8.525776 6.466325 6.754317 6.299347 7.053581 38 H 9.985305 8.252238 8.484248 8.258640 8.859307 39 H 8.535037 7.239675 6.881940 7.045992 7.166449 40 H 6.780925 5.113687 4.579130 4.582306 4.737394 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322075 6.092905 5.430977 6.189673 6.111663 43 H 4.878651 5.049174 4.694441 5.099552 5.382004 44 H 2.732448 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797475 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206268 6.707143 27 C 4.869413 7.215877 6.518811 10.425981 7.312502 28 C 6.129793 8.516890 7.878091 11.758720 8.697226 29 C 6.577030 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645332 9.045847 31 C 4.513291 6.828556 6.574301 11.409047 7.713493 32 H 6.746700 7.906521 7.008219 8.765003 7.076459 33 H 5.678328 7.567057 7.153446 11.179724 8.001357 34 H 2.419864 4.139247 3.115773 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611474 2.941900 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673396 3.409616 40 H 3.765877 4.026433 2.680897 4.594088 2.152632 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830650 10.570263 43 H 6.509121 8.763072 8.638181 13.544644 9.826014 44 H 3.363229 5.083691 4.955441 9.800540 6.064516 45 H 2.555791 3.869169 3.483059 8.044728 4.413090 46 H 2.756332 4.799406 4.170785 8.520722 5.052549 47 H 2.703541 4.533558 4.422009 9.434069 5.597927 48 H 3.435153 5.727327 5.397953 10.191631 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001903 8.952578 7.852899 6.652475 27 C 8.630685 9.525117 9.274491 8.063490 6.994385 28 C 10.016994 10.909604 10.633865 9.402267 8.360061 29 C 10.782028 11.775746 11.626899 10.449278 9.323763 30 C 10.267616 11.364507 11.379546 10.294628 9.076254 31 C 8.911627 10.035005 10.112535 9.078758 7.825609 32 H 7.833492 8.262552 7.985577 7.237007 6.752376 33 H 9.006947 9.962061 10.018089 9.125001 8.078406 34 H 5.034721 5.924453 5.771271 4.663884 3.474739 35 H 6.797650 8.063941 8.384045 7.524715 6.151401 36 H 2.939961 4.261350 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179275 8.957413 8.575010 7.312903 6.347454 42 H 11.860701 12.842024 12.663807 11.466454 10.364406 43 H 11.002207 12.151962 12.249965 11.210269 9.958379 44 H 7.010195 8.165105 8.485534 7.726564 6.498074 45 H 5.332105 6.430301 6.739186 6.041059 4.859681 46 H 6.416950 7.395896 7.258208 6.091593 4.864247 47 H 6.812168 7.961314 8.093346 7.110864 5.799158 48 H 7.819361 8.911870 8.890891 7.766405 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208427 6.996533 7.068757 33 H 3.021510 3.488300 3.856525 3.849266 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273033 9.075979 10.449153 11.099933 10.460596 38 H 9.977494 10.544081 11.929469 12.766787 12.311237 39 H 8.079408 8.103771 9.386940 10.526610 10.514691 40 H 5.843030 6.072484 7.416205 8.426697 8.268097 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954010 4.025623 45 H 3.453068 4.465902 5.684474 6.107764 5.412154 46 H 3.330316 3.686162 4.787794 5.493329 5.259845 47 H 4.009939 4.749544 5.680969 6.004333 5.435865 48 H 2.665376 3.207376 3.967858 4.285568 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379477 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962743 4.917597 0.000000 35 H 2.820978 7.100332 4.723517 3.483238 0.000000 36 H 7.827507 8.709918 8.492814 5.178803 5.218629 37 H 9.080971 8.294905 9.184183 5.563714 6.814668 38 H 10.967073 9.010708 10.799624 6.946764 8.936830 39 H 9.377402 7.290222 9.403191 4.963134 8.061234 40 H 7.075561 6.407531 7.500473 2.706056 5.604040 41 H 3.371138 5.065895 4.067393 3.174849 4.530689 42 H 3.392059 7.756107 4.611530 6.933902 6.070354 43 H 2.137623 7.874470 3.951334 6.553312 4.571486 44 H 2.793324 5.162500 2.691727 3.639877 2.570029 45 H 4.094746 4.608419 3.796234 2.550677 3.053241 46 H 4.261331 7.302311 6.149642 2.621646 3.063677 47 H 4.435081 8.525005 6.747798 3.870365 2.518517 48 H 3.081857 7.766875 5.619699 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188150 8.735948 9.997404 7.251276 5.383590 42 H 11.086563 12.184470 13.837498 11.501684 9.447782 43 H 9.711806 11.111834 13.067887 11.482244 9.190489 44 H 5.969985 7.012843 8.966425 8.252741 6.073703 45 H 4.768285 5.425325 7.242684 6.626238 4.572180 46 H 5.815614 6.862953 8.427189 6.311206 3.969923 47 H 5.433504 7.012983 8.901671 7.516338 5.117788 48 H 6.732507 8.112565 9.909022 8.020448 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950427 4.504918 0.000000 45 H 4.540653 7.163324 6.065252 1.773537 0.000000 46 H 3.524341 6.457592 6.095051 4.759627 4.398000 47 H 4.917461 6.927965 6.017023 4.916232 4.842945 48 H 3.562376 5.190802 4.589623 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948530982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404588167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000009 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2921 2758. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2117 319. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000228 -0.000003170 -0.000001961 2 9 -0.000000444 -0.000001526 -0.000000904 3 9 0.000002249 0.000002953 0.000001416 4 8 0.000000699 0.000000823 0.000000365 5 7 -0.000002171 0.000000693 0.000000951 6 7 -0.000002232 0.000001410 0.000001578 7 7 -0.000002923 0.000002144 0.000002256 8 7 0.000000558 -0.000001004 -0.000000693 9 7 -0.000000040 0.000001741 0.000001074 10 6 -0.000002819 0.000002459 0.000002094 11 6 -0.000002277 0.000001372 0.000001305 12 6 -0.000001432 -0.000000346 0.000000111 13 6 0.000000154 -0.000000151 -0.000000070 14 6 0.000000823 -0.000001261 -0.000001096 15 6 0.000002397 -0.000001106 -0.000001279 16 6 0.000000280 -0.000001671 -0.000001174 17 6 -0.000000410 -0.000002725 -0.000001748 18 6 -0.000000112 -0.000001519 -0.000000994 19 6 0.000000168 0.000001064 0.000000914 20 6 -0.000000022 -0.000000843 -0.000000561 21 6 -0.000000803 -0.000001312 -0.000000644 22 6 -0.000000862 -0.000000616 -0.000000237 23 6 -0.000000051 0.000000512 0.000000251 24 6 0.000000758 0.000000958 0.000000401 25 6 0.000000753 0.000000295 -0.000000003 26 6 0.000000543 0.000000336 0.000000065 27 6 0.000001293 0.000001428 0.000000670 28 6 0.000001625 0.000001839 0.000000802 29 6 0.000001199 0.000001148 0.000000466 30 6 0.000000532 -0.000000022 -0.000000108 31 6 0.000000156 -0.000000334 -0.000000325 32 1 -0.000003108 0.000003082 0.000002776 33 1 -0.000002337 0.000000822 0.000001074 34 1 0.000000542 0.000000487 0.000000183 35 1 0.000000382 -0.000001965 -0.000001379 36 1 -0.000000766 -0.000003387 -0.000002064 37 1 -0.000001423 -0.000002189 -0.000001102 38 1 -0.000001380 -0.000001027 -0.000000326 39 1 0.000001369 0.000001838 0.000000885 40 1 0.000001335 0.000000657 0.000000113 41 1 0.000001548 0.000002027 0.000000983 42 1 0.000001510 0.000001469 0.000000607 43 1 0.000000252 -0.000000610 -0.000000451 44 1 -0.000001879 -0.000001006 -0.000000241 45 1 -0.000001770 -0.000000707 -0.000000009 46 1 0.000002815 -0.000000351 -0.000000887 47 1 0.000002829 -0.000001883 -0.000001898 48 1 0.000002722 -0.000000829 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000024 Search for a local minimum. Step number 47 out of a maximum of 270 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 47 DE= 1.14D-11 DEPred=-1.98D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00293 0.00306 0.00442 0.00704 Eigenvalues --- 0.00869 0.00964 0.01457 0.01569 0.01652 Eigenvalues --- 0.01808 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02235 0.02242 0.02261 0.02288 0.02436 Eigenvalues --- 0.02485 0.02549 0.03232 0.03556 0.04571 Eigenvalues --- 0.04800 0.04866 0.05133 0.05515 0.05549 Eigenvalues --- 0.05639 0.06005 0.06579 0.06689 0.07319 Eigenvalues --- 0.07646 0.08449 0.08472 0.09444 0.12520 Eigenvalues --- 0.15069 0.15622 0.15782 0.15901 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16020 0.16090 0.16119 0.16849 0.18022 Eigenvalues --- 0.19273 0.20163 0.20667 0.22015 0.22139 Eigenvalues --- 0.22681 0.22964 0.23400 0.23636 0.23964 Eigenvalues --- 0.24304 0.24713 0.24912 0.24960 0.25006 Eigenvalues --- 0.25094 0.25690 0.25782 0.25878 0.26705 Eigenvalues --- 0.28105 0.29160 0.30184 0.30380 0.30762 Eigenvalues --- 0.32672 0.33494 0.34409 0.34475 0.34542 Eigenvalues --- 0.34664 0.34728 0.34972 0.35129 0.35302 Eigenvalues --- 0.35361 0.35388 0.35404 0.35434 0.35465 Eigenvalues --- 0.35797 0.35917 0.36019 0.36514 0.37319 Eigenvalues --- 0.40303 0.41184 0.42077 0.42208 0.42310 Eigenvalues --- 0.43083 0.43812 0.45372 0.45923 0.46464 Eigenvalues --- 0.46617 0.46940 0.46984 0.47239 0.47470 Eigenvalues --- 0.47900 0.48000 0.49287 0.49722 0.52251 Eigenvalues --- 0.52477 0.54122 0.54141 0.55878 0.59374 Eigenvalues --- 0.63927 0.67723 1.26004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.15839565D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55432492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001069 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 -0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27211 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 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0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.142071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995912 7.980899 6.702271 2 9 0 -2.021071 10.794859 2.824873 3 9 0 2.455987 9.486232 0.047725 4 8 0 1.048787 8.394540 4.499215 5 7 0 1.085119 11.153075 5.099841 6 7 0 2.101566 10.866817 5.939421 7 7 0 2.715629 12.471303 4.466381 8 7 0 -0.528668 7.361645 6.475028 9 7 0 3.815393 4.272258 11.916712 10 6 0 3.051873 11.684245 5.520929 11 6 0 1.469594 12.101867 4.227242 12 6 0 -0.145201 10.402456 5.142131 13 6 0 -0.085434 9.167048 4.200851 14 6 0 -1.387759 8.319442 4.369448 15 6 0 -1.374625 7.097062 3.444433 16 6 0 -1.518758 7.871980 5.797060 17 6 0 -2.201519 7.295678 8.059294 18 6 0 -0.887687 7.036533 7.763088 19 6 0 3.017365 4.743817 11.213991 20 6 0 0.112753 6.453842 8.663789 21 6 0 -0.089413 6.421182 10.051805 22 6 0 0.857882 5.858310 10.892273 23 6 0 2.035996 5.322367 10.351028 24 6 0 2.253865 5.357368 8.966507 25 6 0 1.297111 5.919501 8.134990 26 6 0 0.058479 9.646033 2.765251 27 6 0 1.199044 9.328118 2.028188 28 6 0 1.343963 9.807263 0.734070 29 6 0 0.385393 10.606017 0.126384 30 6 0 -0.757887 10.929727 0.851248 31 6 0 -0.900403 10.449185 2.143916 32 1 0 4.021031 11.717433 5.999931 33 1 0 0.817841 12.487717 3.456399 34 1 0 0.858014 7.949091 5.349002 35 1 0 -2.243733 8.952923 4.122448 36 1 0 -2.739555 7.102776 8.976848 37 1 0 -0.985833 6.855554 10.483147 38 1 0 0.698087 5.838272 11.965384 39 1 0 3.166940 4.942230 8.552166 40 1 0 1.457219 5.942146 7.062413 41 1 0 1.969905 8.712412 2.474859 42 1 0 0.533506 10.963852 -0.886774 43 1 0 -1.539963 11.550725 0.427232 44 1 0 -0.972765 11.058211 4.869077 45 1 0 -0.281769 10.076406 6.174458 46 1 0 -0.494580 6.482814 3.647957 47 1 0 -2.270163 6.489652 3.598495 48 1 0 -1.345000 7.410131 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889059 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624299 4.241342 4.794557 0.000000 5 N 5.411589 3.866809 5.493771 2.823400 0.000000 6 N 5.907177 5.167370 6.061659 3.048719 1.349074 7 N 7.601620 5.285956 5.338782 4.404479 2.190333 8 N 2.553900 5.228562 7.398126 2.731130 4.344006 9 N 9.345496 12.620229 13.034814 8.925614 10.063289 10 C 7.189300 5.813302 5.928095 3.984773 2.080283 11 C 6.561165 3.982418 5.028209 3.741032 1.345160 12 C 4.052719 3.007084 5.792981 2.422948 1.441841 13 C 4.016831 2.879197 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900261 2.441155 3.831198 15 C 3.744762 3.804662 5.649722 2.944307 5.024138 16 C 1.735873 4.198742 7.173511 2.923996 4.246395 17 C 1.715255 6.298888 9.522402 4.944304 5.868549 18 C 2.542001 6.308371 8.758312 4.030755 5.284957 19 C 8.184975 11.505574 12.144593 7.892483 9.066145 20 C 3.980358 7.582254 9.429883 4.688938 5.977459 21 C 4.701045 8.665385 10.768251 6.001741 6.949265 22 C 6.075625 9.886396 11.546427 6.880414 7.851015 23 C 6.760274 10.151402 11.120801 6.682555 7.904194 24 C 6.290456 9.249922 9.830211 5.534738 7.064510 25 C 4.973136 7.935792 8.914506 4.405263 6.053707 26 C 5.253769 2.376527 3.627470 2.356603 2.962343 27 C 6.423372 3.627006 2.350987 2.645774 3.574703 28 C 7.601943 4.082923 1.345633 4.032274 4.575825 29 C 7.846449 3.620577 2.355306 4.944934 5.052145 30 C 6.923786 2.347130 3.613629 4.795718 4.636497 31 C 5.591260 1.356130 4.072672 3.683523 3.629773 32 H 7.980755 6.887607 6.546478 4.704040 3.122217 33 H 6.737344 3.365117 4.828199 4.230237 2.133919 34 H 4.084738 4.770613 5.746292 0.978242 3.221673 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210721 10.602064 6.005779 6.787064 37 H 4.427397 8.674042 11.298877 6.505044 7.192879 38 H 6.777671 10.747581 12.586835 7.899441 8.690949 39 H 7.115923 9.693844 9.668450 5.729871 7.404534 40 H 4.910864 7.321480 7.922370 3.570860 5.580675 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885291 4.508963 2.598573 5.989638 6.014952 43 H 7.364751 2.559586 4.513732 5.765777 5.374241 44 H 4.113827 2.312373 6.121511 3.364315 2.072954 45 H 3.469338 3.842013 6.736503 2.721303 2.045092 46 H 4.222529 4.647728 5.539679 2.600253 5.139529 47 H 3.519084 4.381249 6.627515 3.931326 5.937969 48 H 4.645649 3.477942 4.927403 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414888 6.377204 0.000000 9 N 9.063853 11.132891 7.617553 0.000000 10 C 1.321517 1.358158 5.693457 9.819703 0.000000 11 C 2.203699 1.321466 5.613849 11.222010 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465220 13 C 3.270291 4.339880 2.937315 9.935288 4.233389 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830595 3.157555 10.329343 6.704325 16 C 4.700644 6.391753 1.303979 8.880390 5.958211 17 C 5.980253 7.992150 2.304925 7.760411 7.300749 18 C 5.189651 7.306771 1.376115 6.856586 6.492199 19 C 8.133321 10.263300 6.471873 1.163200 8.976730 20 C 5.554449 7.784795 2.454832 5.389839 6.772969 21 C 6.440168 8.698804 3.724345 4.831487 7.622096 22 C 7.152806 9.406115 4.867709 3.508834 8.222314 23 C 7.085725 9.284301 5.075384 2.592365 8.052040 24 C 6.288122 8.430447 4.238760 3.509921 7.248324 25 C 5.472075 7.641793 2.858097 4.832865 6.568469 26 C 3.967351 4.235144 4.396091 11.257935 4.550657 27 C 4.298823 4.257280 5.160077 11.410080 4.602560 28 C 5.365845 4.786306 6.515090 12.719896 5.417938 29 C 6.066685 5.267340 7.187958 13.816412 6.113413 30 C 5.836945 5.245089 6.664132 13.699682 6.073672 31 C 4.857169 4.749578 5.331943 12.486021 5.343228 32 H 2.100370 2.150388 6.316515 9.512162 1.081578 33 H 3.231202 2.149868 6.099330 12.167826 3.146228 34 H 3.226165 4.967913 1.880402 8.087027 4.335200 35 H 5.083896 6.090366 3.317868 10.925759 6.120401 36 H 6.843275 8.883942 3.348751 7.721527 8.153151 37 H 6.802037 9.024352 4.065728 5.637402 8.015169 38 H 7.972969 10.212865 5.828344 3.488893 9.013695 39 H 6.562179 8.578127 4.881146 3.491350 7.392997 40 H 5.092021 7.138128 2.510726 5.649224 6.155550 41 H 4.081909 4.318741 4.905995 10.595725 4.391012 42 H 7.004653 5.974139 8.264396 14.814772 6.922413 43 H 6.641739 5.939045 7.426099 14.617254 6.859194 44 H 3.260947 3.970295 4.054738 10.892419 4.124868 45 H 2.521959 4.199696 2.742486 9.135008 3.758379 46 H 5.586614 6.843775 2.960716 9.583045 6.568123 47 H 6.614493 7.835273 3.473848 10.542465 7.681381 48 H 6.030959 6.810602 4.158691 11.273450 6.881581 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159689 4.731844 4.781990 3.914749 4.692562 18 C 6.611853 4.330144 4.227558 3.662338 4.346442 19 C 10.264071 8.881976 8.853049 8.890330 9.230025 20 C 7.309182 5.297185 5.226718 4.916641 5.465135 21 C 8.284094 6.321278 6.463239 6.130112 6.765053 22 C 9.153077 7.397268 7.524143 7.324433 7.873303 23 C 9.153315 7.595889 7.556898 7.515574 7.904614 24 C 8.280337 6.770102 6.534330 6.570256 6.832699 25 C 7.315866 5.579817 5.285399 5.210331 5.525047 26 C 3.187442 2.502643 1.520224 2.534738 3.002054 27 C 3.550031 3.557786 2.529089 3.631870 3.688785 28 C 4.181297 4.690722 3.804158 4.784547 4.699147 29 C 4.497789 5.047840 4.346676 5.135766 5.140028 30 C 4.211048 4.366358 3.844356 4.425840 4.668437 31 C 3.562092 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592406 7.549271 33 H 1.080677 2.849115 3.520931 4.803421 5.819469 34 H 4.344874 2.658616 1.921397 2.477939 3.055816 35 H 4.869870 2.746769 2.170312 1.093160 2.158535 36 H 8.078775 5.685386 5.840867 4.953358 5.698304 37 H 8.525800 6.466346 6.754330 6.299351 7.053579 38 H 9.985323 8.252253 8.484257 8.258643 8.859305 39 H 8.535007 7.239660 6.881930 7.045990 7.166453 40 H 6.780893 5.113668 4.579117 4.582303 4.737399 41 H 3.848319 3.800560 2.722160 3.875281 3.838660 42 H 5.322077 6.092906 5.430977 6.189672 6.111660 43 H 4.878655 5.049174 4.694441 5.099552 5.382003 44 H 2.732451 1.090612 2.193258 2.814731 4.228689 45 H 3.310802 1.091172 2.181881 2.751036 4.186151 46 H 5.980578 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032463 2.500824 3.717029 1.403042 22 C 5.971974 4.410411 3.771872 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429165 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217608 5.716913 10.206269 6.707143 27 C 4.869413 7.215877 6.518811 10.425981 7.312502 28 C 6.129793 8.516890 7.878091 11.758721 8.697227 29 C 6.577029 8.976721 8.525328 12.815135 9.497482 30 C 5.864281 8.200385 7.933937 12.645333 9.045847 31 C 4.513292 6.828558 6.574303 11.409049 7.713494 32 H 6.746697 7.906517 7.008214 8.764992 7.076451 33 H 5.678328 7.567063 7.153447 11.179719 8.001356 34 H 2.419864 4.139247 3.115774 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747119 2.727839 4.584666 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765875 4.026436 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509122 8.763073 8.638182 13.544645 9.826015 44 H 3.363232 5.083697 4.955445 9.800543 6.064520 45 H 2.555790 3.869173 3.483061 8.044730 4.413093 46 H 2.756332 4.799405 4.170785 8.520724 5.052550 47 H 2.703540 4.533555 4.422008 9.434070 5.597926 48 H 3.435153 5.727326 5.397952 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969655 9.001909 8.952579 7.852894 6.652469 27 C 8.630691 9.525123 9.274492 8.063484 6.994378 28 C 10.017001 10.909610 10.633865 9.402261 8.360054 29 C 10.782035 11.775752 11.626899 10.449272 9.323756 30 C 10.267623 11.364513 11.379547 10.294623 9.076248 31 C 8.911634 10.035011 10.112536 9.078753 7.825604 32 H 7.833499 8.262557 7.985566 7.236979 6.752350 33 H 9.006960 9.962071 10.018086 9.124984 8.078390 34 H 5.034727 5.924459 5.771272 4.663879 3.474733 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179281 8.957418 8.575010 7.312896 6.347447 42 H 11.860708 12.842029 12.663807 11.466449 10.364400 43 H 11.002214 12.151968 12.249966 11.210265 9.958374 44 H 7.010208 8.165117 8.485537 7.726557 6.498066 45 H 5.332118 6.430313 6.739188 6.041052 4.859672 46 H 6.416949 7.395895 7.258210 6.091597 4.864251 47 H 6.812163 7.961310 8.093347 7.110869 5.799164 48 H 7.819360 8.911870 8.890892 7.766407 6.490079 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518666 5.426525 6.208441 6.996547 7.068767 33 H 3.021504 3.488291 3.856517 3.849262 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060983 4.100761 36 H 7.271938 8.291476 9.588157 10.018419 9.197714 37 H 8.273045 9.075990 10.449165 11.099945 10.460608 38 H 9.977503 10.544090 11.929478 12.766796 12.311246 39 H 8.079398 8.103760 9.386928 10.526599 10.514682 40 H 5.843018 6.072470 7.416191 8.426684 8.268085 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972484 4.902080 4.954010 4.025622 45 H 3.453068 4.465904 5.684476 6.107765 5.412154 46 H 3.330315 3.686159 4.787791 5.493326 5.259843 47 H 4.009938 4.749542 5.680966 6.004331 5.435864 48 H 2.665376 3.207374 3.967855 4.285565 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379484 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962740 4.917590 0.000000 35 H 2.820979 7.100333 4.723519 3.483238 0.000000 36 H 7.827508 8.709914 8.492821 5.178804 5.218629 37 H 9.080983 8.294925 9.184209 5.563725 6.814673 38 H 10.967083 9.010722 10.799642 6.946771 8.936834 39 H 9.377393 7.290182 9.403164 4.963125 8.061231 40 H 7.075549 6.407491 7.500443 2.706040 5.604036 41 H 3.371138 5.065905 4.067383 3.174848 4.530688 42 H 3.392059 7.756121 4.611526 6.933902 6.070354 43 H 2.137623 7.874479 3.951336 6.553311 4.571487 44 H 2.793323 5.162499 2.691731 3.639877 2.570030 45 H 4.094745 4.608418 3.796235 2.550677 3.053238 46 H 4.261330 7.302312 6.149635 2.621647 3.063677 47 H 4.435081 8.525005 6.747796 3.870365 2.518517 48 H 3.081856 7.766879 5.619695 3.722219 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324994 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756578 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735959 9.997412 7.251264 5.383575 42 H 11.086563 12.184482 13.837507 11.501673 9.447770 43 H 9.711808 11.111846 13.067897 11.482234 9.190479 44 H 5.969991 7.012865 8.966442 8.252728 6.073687 45 H 4.768289 5.425348 7.242701 6.626225 4.572161 46 H 5.815612 6.862950 8.427187 6.311212 3.969931 47 H 5.433500 7.012975 8.901664 7.516346 5.117799 48 H 6.732505 8.112564 9.909021 8.020451 5.636356 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950427 4.504917 0.000000 45 H 4.540654 7.163325 6.065252 1.773537 0.000000 46 H 3.524337 6.457588 6.095049 4.759628 4.398000 47 H 4.917458 6.927962 6.017023 4.916234 4.842943 48 H 3.562374 5.190799 4.589621 4.422169 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947567556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403624821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000012 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000196 -0.000003143 -0.000002113 2 9 -0.000000507 -0.000001498 -0.000000866 3 9 0.000002247 0.000002966 0.000001409 4 8 0.000000595 0.000000837 0.000000366 5 7 -0.000001978 0.000000852 0.000000868 6 7 -0.000002363 0.000001424 0.000001473 7 7 -0.000002930 0.000002409 0.000002060 8 7 0.000000258 -0.000000901 -0.000000771 9 7 0.000000086 0.000001672 0.000001188 10 6 -0.000002742 0.000002228 0.000002306 11 6 -0.000002535 0.000001156 0.000001450 12 6 -0.000001501 -0.000000429 0.000000119 13 6 0.000000174 -0.000000045 -0.000000161 14 6 0.000000779 -0.000001313 -0.000000905 15 6 0.000002410 -0.000001056 -0.000001241 16 6 0.000000439 -0.000001667 -0.000001244 17 6 -0.000000389 -0.000002763 -0.000001678 18 6 0.000000096 -0.000001580 -0.000000948 19 6 -0.000000179 0.000001262 0.000000593 20 6 -0.000000025 -0.000000854 -0.000000532 21 6 -0.000000769 -0.000001300 -0.000000764 22 6 -0.000000678 -0.000000693 -0.000000253 23 6 -0.000000010 0.000000477 0.000000384 24 6 0.000000737 0.000000946 0.000000481 25 6 0.000000691 0.000000291 0.000000069 26 6 0.000000600 0.000000282 0.000000090 27 6 0.000001228 0.000001497 0.000000632 28 6 0.000001529 0.000001853 0.000000893 29 6 0.000001293 0.000001111 0.000000451 30 6 0.000000575 0.000000001 -0.000000198 31 6 0.000000287 -0.000000475 -0.000000257 32 1 -0.000003046 0.000003115 0.000002760 33 1 -0.000002258 0.000000811 0.000001142 34 1 0.000000584 0.000000462 0.000000206 35 1 0.000000404 -0.000001991 -0.000001387 36 1 -0.000000774 -0.000003412 -0.000002008 37 1 -0.000001420 -0.000002148 -0.000001089 38 1 -0.000001371 -0.000000992 -0.000000359 39 1 0.000001328 0.000001821 0.000000893 40 1 0.000001323 0.000000632 0.000000118 41 1 0.000001528 0.000002047 0.000000963 42 1 0.000001493 0.000001473 0.000000625 43 1 0.000000223 -0.000000594 -0.000000462 44 1 -0.000001844 -0.000001031 -0.000000231 45 1 -0.000001745 -0.000000641 -0.000000060 46 1 0.000002793 -0.000000352 -0.000000905 47 1 0.000002839 -0.000001900 -0.000001920 48 1 0.000002722 -0.000000849 -0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 Search for a local minimum. Step number 48 out of a maximum of 270 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 48 DE= 3.46D-11 DEPred=-2.14D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00302 0.00342 0.00466 0.00683 Eigenvalues --- 0.00872 0.00968 0.01458 0.01568 0.01651 Eigenvalues --- 0.01808 0.01906 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02179 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02235 0.02242 0.02263 0.02288 0.02435 Eigenvalues --- 0.02486 0.02552 0.03230 0.03555 0.04569 Eigenvalues --- 0.04803 0.04871 0.05137 0.05508 0.05543 Eigenvalues --- 0.05639 0.06007 0.06587 0.06682 0.07248 Eigenvalues --- 0.07618 0.08449 0.08464 0.09442 0.12496 Eigenvalues --- 0.14957 0.15605 0.15766 0.15899 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16019 0.16091 0.16115 0.16830 0.18020 Eigenvalues --- 0.19262 0.20144 0.20707 0.22006 0.22122 Eigenvalues --- 0.22685 0.22964 0.23397 0.23637 0.23961 Eigenvalues --- 0.24299 0.24699 0.24910 0.24957 0.25006 Eigenvalues --- 0.25094 0.25688 0.25776 0.25877 0.26708 Eigenvalues --- 0.28062 0.29149 0.30176 0.30361 0.30780 Eigenvalues --- 0.32618 0.33502 0.34391 0.34474 0.34537 Eigenvalues --- 0.34663 0.34709 0.34963 0.35139 0.35301 Eigenvalues --- 0.35360 0.35389 0.35404 0.35433 0.35463 Eigenvalues --- 0.35794 0.35917 0.36010 0.36515 0.37322 Eigenvalues --- 0.40178 0.41201 0.42110 0.42155 0.42309 Eigenvalues --- 0.43092 0.43752 0.45373 0.45921 0.46463 Eigenvalues --- 0.46606 0.46956 0.47017 0.47195 0.47486 Eigenvalues --- 0.47905 0.47991 0.49298 0.49634 0.52218 Eigenvalues --- 0.52472 0.54127 0.54141 0.55859 0.59373 Eigenvalues --- 0.63933 0.67708 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.73616852D-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= 2.49345093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.062513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980902 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456001 9.486249 0.047734 4 8 0 1.048789 8.394538 4.499216 5 7 0 1.085112 11.153078 5.099840 6 7 0 2.101567 10.866819 5.939409 7 7 0 2.715606 12.471326 4.466381 8 7 0 -0.528667 7.361638 6.475025 9 7 0 3.815387 4.272246 11.916711 10 6 0 3.051864 11.684259 5.520919 11 6 0 1.469572 12.101882 4.227249 12 6 0 -0.145203 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374617 7.097055 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201516 7.295683 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017360 4.743808 11.213990 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089396 6.421216 10.051807 22 6 0 0.857898 5.858342 10.892275 23 6 0 2.035992 5.322360 10.351027 24 6 0 2.253845 5.357325 8.966503 25 6 0 1.297092 5.919460 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028193 28 6 0 1.343972 9.807273 0.734076 29 6 0 0.385401 10.606024 0.126389 30 6 0 -0.757882 10.929728 0.851250 31 6 0 -0.900401 10.449182 2.143917 32 1 0 4.021026 11.717449 5.999913 33 1 0 0.817810 12.487735 3.456415 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243731 8.952914 4.122443 36 1 0 -2.739550 7.102784 8.976851 37 1 0 -0.985800 6.855620 10.483150 38 1 0 0.698117 5.838333 11.965389 39 1 0 3.166904 4.942156 8.552159 40 1 0 1.457186 5.942079 7.062406 41 1 0 1.969913 8.712421 2.474865 42 1 0 0.533516 10.963862 -0.886768 43 1 0 -1.539960 11.550723 0.427233 44 1 0 -0.972772 11.058202 4.869081 45 1 0 -0.281768 10.076400 6.174460 46 1 0 -0.494572 6.482808 3.647958 47 1 0 -2.270155 6.489644 3.598490 48 1 0 -1.344988 7.410123 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411581 3.866806 5.493763 2.823404 0.000000 6 N 5.907176 5.167367 6.061636 3.048716 1.349074 7 N 7.601611 5.285947 5.338775 4.404493 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344012 9 N 9.345494 12.620229 13.034814 8.925614 10.063299 10 C 7.189297 5.813295 5.928073 3.984778 2.080283 11 C 6.561153 3.982410 5.028212 3.741046 1.345160 12 C 4.052708 3.007086 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744768 3.804662 5.649729 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298883 9.522402 4.944302 5.868542 18 C 2.542001 6.308368 8.758312 4.030753 5.284957 19 C 8.184973 11.505574 12.144593 7.892483 9.066154 20 C 3.980358 7.582252 9.429883 4.688937 5.977461 21 C 4.701046 8.665371 10.768238 6.001727 6.949242 22 C 6.075625 9.886384 11.546416 6.880402 7.850998 23 C 6.760273 10.151401 11.120801 6.682554 7.904202 24 C 6.290454 9.249932 9.830224 5.534751 7.064543 25 C 4.973134 7.935802 8.914521 4.405278 6.053742 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575816 29 C 7.846448 3.620577 2.355305 4.944934 5.052136 30 C 6.923783 2.347130 3.613629 4.795718 4.636489 31 C 5.591256 1.356130 4.072672 3.683523 3.629768 32 H 7.980755 6.887599 6.546449 4.704043 3.122217 33 H 6.737326 3.365108 4.828218 4.230254 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427397 8.674017 11.298854 6.505020 7.192833 38 H 6.777672 10.747563 12.586816 7.899423 8.690917 39 H 7.115920 9.693862 9.668475 5.729895 7.404587 40 H 4.910860 7.321501 7.922398 3.570894 5.580736 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364748 2.559586 4.513732 5.765777 5.374233 44 H 4.113811 2.312376 6.121511 3.364315 2.072953 45 H 3.469331 3.842017 6.736499 2.721302 2.045092 46 H 4.222534 4.647729 5.539688 2.600252 5.139531 47 H 3.519094 4.381247 6.627522 3.931325 5.937970 48 H 4.645654 3.477943 4.927409 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063868 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693469 9.819728 0.000000 11 C 2.203699 1.321466 5.613856 11.222026 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465220 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830600 3.157552 10.329338 6.704326 16 C 4.700648 6.391756 1.303979 8.880388 5.958216 17 C 5.980255 7.992145 2.304925 7.760409 7.300750 18 C 5.189657 7.306775 1.376115 6.856585 6.492207 19 C 8.133335 10.263324 6.471872 1.163200 8.976754 20 C 5.554458 7.784806 2.454832 5.389838 6.772982 21 C 6.440149 8.698784 3.724342 4.831487 7.622079 22 C 7.152793 9.406102 4.867706 3.508833 8.222304 23 C 7.085739 9.284322 5.075384 2.592364 8.052062 24 C 6.288164 8.430500 4.238762 3.509920 7.248378 25 C 5.472119 7.641844 2.858100 4.832864 6.568522 26 C 3.967340 4.235142 4.396091 11.257935 4.550648 27 C 4.298806 4.257278 5.160078 11.410080 4.602546 28 C 5.365825 4.786299 6.515091 12.719895 5.417918 29 C 6.066666 5.267327 7.187959 13.816412 6.113393 30 C 5.836932 5.245076 6.664132 13.699682 6.073656 31 C 4.857159 4.749570 5.331943 12.486020 5.343217 32 H 2.100370 2.150389 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099335 12.167840 3.146228 34 H 3.226169 4.967928 1.880402 8.087027 4.335210 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843275 8.883935 3.348751 7.721523 8.153150 37 H 6.801995 9.024304 4.065721 5.637403 8.015125 38 H 7.972940 10.212834 5.828340 3.488893 9.013666 39 H 6.562243 8.578208 4.881150 3.491349 7.393078 40 H 5.092093 7.138209 2.510733 5.649224 6.155633 41 H 4.081890 4.318745 4.905997 10.595725 4.391000 42 H 7.004633 5.974124 8.264397 14.814772 6.922391 43 H 6.641727 5.939030 7.426099 14.617253 6.859178 44 H 3.260949 3.970291 4.054735 10.892417 4.124868 45 H 2.521962 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843785 2.960712 9.583037 6.568127 47 H 6.614493 7.835277 3.473847 10.542461 7.681383 48 H 6.030952 6.810604 4.158688 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692567 18 C 6.611853 4.330138 4.227555 3.662337 4.346442 19 C 10.264086 8.881976 8.853048 8.890329 9.230021 20 C 7.309187 5.297181 5.226716 4.916640 5.465133 21 C 8.284071 6.321253 6.463225 6.130107 6.765055 22 C 9.153061 7.397248 7.524131 7.324428 7.873304 23 C 9.153328 7.595888 7.556897 7.515572 7.904610 24 C 8.280378 6.770121 6.534341 6.570258 6.832691 25 C 7.315907 5.579837 5.285412 5.210333 5.525039 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557783 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497785 5.047839 4.346676 5.135768 5.140033 30 C 4.211041 4.366357 3.844356 4.425841 4.668440 31 C 3.562087 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344887 2.658616 1.921397 2.477939 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525751 6.466303 6.754304 6.299342 7.053583 38 H 9.985289 8.252223 8.484239 8.258637 8.859307 39 H 8.535072 7.239693 6.881951 7.045994 7.166442 40 H 6.780962 5.113709 4.579145 4.582309 4.737385 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092905 5.430977 6.189674 6.111666 43 H 4.878646 5.049174 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525326 12.815135 9.497482 30 C 5.864281 8.200382 7.933935 12.645333 9.045846 31 C 4.513291 6.828554 6.574300 11.409048 7.713492 32 H 6.746704 7.906522 7.008225 8.765022 7.076469 33 H 5.678326 7.567049 7.153444 11.179732 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544645 9.826013 44 H 3.363225 5.083682 4.955436 9.800540 6.064513 45 H 2.555790 3.869163 3.483055 8.044728 4.413088 46 H 2.756332 4.799408 4.170784 8.520717 5.052547 47 H 2.703542 4.533563 4.422011 9.434066 5.597927 48 H 3.435153 5.727330 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952578 7.852905 6.652482 27 C 8.630678 9.525111 9.274491 8.063497 6.994392 28 C 10.016988 10.909598 10.633864 9.402274 8.360068 29 C 10.782021 11.775740 11.626899 10.449284 9.323769 30 C 10.267610 11.364501 11.379546 10.294634 9.076260 31 C 8.911620 10.034999 10.112535 9.078764 7.825615 32 H 7.833486 8.262550 7.985594 7.237041 6.752409 33 H 9.006935 9.962052 10.018096 9.125021 8.078426 34 H 5.034714 5.924448 5.771271 4.663890 3.474747 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261351 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575010 7.312909 6.347462 42 H 11.860694 12.842018 12.663807 11.466461 10.364413 43 H 11.002201 12.151957 12.249965 11.210275 9.958385 44 H 7.010181 8.165094 8.485533 7.726572 6.498082 45 H 5.332092 6.430291 6.739185 6.041068 4.859692 46 H 6.416950 7.395895 7.258204 6.091586 4.864240 47 H 6.812173 7.961317 8.093344 7.110857 5.799151 48 H 7.819360 8.911869 8.890887 7.766400 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208416 6.996522 7.068748 33 H 3.021516 3.488309 3.856533 3.849271 3.420099 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273020 9.075966 10.449141 11.099920 10.460583 38 H 9.977485 10.544072 11.929459 12.766777 12.311227 39 H 8.079420 8.103783 9.386952 10.526622 10.514702 40 H 5.843044 6.072499 7.416219 8.426710 8.268109 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412154 46 H 3.330319 3.686167 4.787799 5.493333 5.259848 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827505 8.709918 8.492804 5.178801 5.218629 37 H 9.080958 8.294884 9.184157 5.563703 6.814663 38 H 10.967064 9.010696 10.799607 6.946756 8.936828 39 H 9.377413 7.290273 9.403224 4.963145 8.061237 40 H 7.075573 6.407579 7.500506 2.706074 5.604043 41 H 3.371138 5.065888 4.067404 3.174848 4.530690 42 H 3.392059 7.756093 4.611534 6.933902 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571486 44 H 2.793325 5.162499 2.691723 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550676 3.053243 46 H 4.261333 7.302313 6.149649 2.621644 3.063677 47 H 4.435081 8.525007 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619703 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735936 9.997394 7.251289 5.383606 42 H 11.086562 12.184458 13.837488 11.501696 9.447795 43 H 9.711804 11.111821 13.067878 11.482254 9.190501 44 H 5.969976 7.012820 8.966409 8.252757 6.073721 45 H 4.768279 5.425302 7.242669 6.626255 4.572201 46 H 5.815616 6.862955 8.427189 6.311197 3.969912 47 H 5.433511 7.012992 8.901677 7.516327 5.117775 48 H 6.732511 8.112566 9.909021 8.020441 5.636346 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540650 7.163324 6.065253 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759626 4.398000 47 H 4.917464 6.927967 6.017024 4.916231 4.842946 48 H 3.562377 5.190805 4.589625 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948517498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404574645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3335 926. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000327 -0.000003158 -0.000001903 2 9 -0.000000453 -0.000001519 -0.000000879 3 9 0.000002291 0.000002933 0.000001397 4 8 0.000000734 0.000000772 0.000000430 5 7 -0.000002197 0.000000675 0.000001104 6 7 -0.000002303 0.000001483 0.000001469 7 7 -0.000002745 0.000002266 0.000002251 8 7 0.000000525 -0.000000972 -0.000000758 9 7 0.000000018 0.000001706 0.000001125 10 6 -0.000002819 0.000002394 0.000002120 11 6 -0.000002369 0.000001177 0.000001325 12 6 -0.000001408 -0.000000303 0.000000072 13 6 0.000000068 -0.000000104 -0.000000105 14 6 0.000000851 -0.000001206 -0.000001136 15 6 0.000002380 -0.000001085 -0.000001290 16 6 0.000000441 -0.000001754 -0.000001119 17 6 -0.000000420 -0.000002731 -0.000001721 18 6 -0.000000132 -0.000001491 -0.000001032 19 6 -0.000000135 0.000001247 0.000000650 20 6 -0.000000046 -0.000000836 -0.000000617 21 6 -0.000000790 -0.000001334 -0.000000543 22 6 -0.000000731 -0.000000698 -0.000000279 23 6 0.000000102 0.000000423 0.000000357 24 6 0.000000765 0.000000952 0.000000602 25 6 0.000000806 0.000000285 -0.000000014 26 6 0.000000531 0.000000296 0.000000077 27 6 0.000001276 0.000001424 0.000000690 28 6 0.000001564 0.000001873 0.000000808 29 6 0.000001223 0.000001135 0.000000453 30 6 0.000000516 -0.000000016 -0.000000084 31 6 0.000000195 -0.000000358 -0.000000359 32 1 -0.000003115 0.000003097 0.000002759 33 1 -0.000002343 0.000000871 0.000001036 34 1 0.000000569 0.000000475 0.000000155 35 1 0.000000373 -0.000001959 -0.000001389 36 1 -0.000000780 -0.000003374 -0.000002096 37 1 -0.000001428 -0.000002201 -0.000001099 38 1 -0.000001402 -0.000001019 -0.000000369 39 1 0.000001334 0.000001868 0.000000874 40 1 0.000001340 0.000000670 0.000000104 41 1 0.000001558 0.000002022 0.000000977 42 1 0.000001505 0.000001469 0.000000609 43 1 0.000000250 -0.000000611 -0.000000445 44 1 -0.000001894 -0.000001003 -0.000000221 45 1 -0.000001765 -0.000000719 -0.000000036 46 1 0.000002834 -0.000000355 -0.000000877 47 1 0.000002831 -0.000001879 -0.000001890 48 1 0.000002722 -0.000000827 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000038 Search for a local minimum. Step number 49 out of a maximum of 270 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 49 DE= -1.00D-11 DEPred=-1.06D-11 R= 9.42D-01 Trust test= 9.42D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00287 0.00306 0.00439 0.00711 Eigenvalues --- 0.00868 0.00963 0.01459 0.01568 0.01652 Eigenvalues --- 0.01808 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02229 Eigenvalues --- 0.02235 0.02242 0.02262 0.02288 0.02438 Eigenvalues --- 0.02485 0.02551 0.03232 0.03555 0.04570 Eigenvalues --- 0.04801 0.04870 0.05133 0.05517 0.05548 Eigenvalues --- 0.05639 0.06005 0.06586 0.06688 0.07318 Eigenvalues --- 0.07670 0.08446 0.08477 0.09440 0.12523 Eigenvalues --- 0.15069 0.15640 0.15774 0.15900 0.15976 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16023 0.16086 0.16116 0.16857 0.18006 Eigenvalues --- 0.19282 0.20176 0.20637 0.22013 0.22128 Eigenvalues --- 0.22664 0.22967 0.23404 0.23636 0.23965 Eigenvalues --- 0.24320 0.24713 0.24910 0.24960 0.25006 Eigenvalues --- 0.25095 0.25695 0.25785 0.25876 0.26764 Eigenvalues --- 0.28088 0.29171 0.30176 0.30394 0.30779 Eigenvalues --- 0.32660 0.33496 0.34408 0.34473 0.34544 Eigenvalues --- 0.34663 0.34726 0.34967 0.35138 0.35303 Eigenvalues --- 0.35360 0.35389 0.35408 0.35434 0.35468 Eigenvalues --- 0.35801 0.35917 0.36029 0.36515 0.37334 Eigenvalues --- 0.40090 0.41188 0.42126 0.42195 0.42319 Eigenvalues --- 0.43106 0.43781 0.45373 0.46023 0.46455 Eigenvalues --- 0.46620 0.46962 0.46998 0.47230 0.47485 Eigenvalues --- 0.47912 0.47991 0.49305 0.49707 0.52240 Eigenvalues --- 0.52475 0.54104 0.54148 0.55888 0.59372 Eigenvalues --- 0.63985 0.67739 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.99839564D-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= 2.58125242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002994 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83803 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.442228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980897 6.702270 2 9 0 -2.021069 10.794863 2.824876 3 9 0 2.455982 9.486225 0.047720 4 8 0 1.048787 8.394541 4.499215 5 7 0 1.085122 11.153075 5.099841 6 7 0 2.101567 10.866817 5.939423 7 7 0 2.715636 12.471297 4.466379 8 7 0 -0.528668 7.361647 6.475029 9 7 0 3.815394 4.272262 11.916713 10 6 0 3.051876 11.684242 5.520931 11 6 0 1.469601 12.101863 4.227240 12 6 0 -0.145199 10.402458 5.142131 13 6 0 -0.085433 9.167050 4.200851 14 6 0 -1.387759 8.319444 4.369449 15 6 0 -1.374627 7.097065 3.444434 16 6 0 -1.518758 7.871982 5.797060 17 6 0 -2.201520 7.295675 8.059293 18 6 0 -0.887688 7.036532 7.763088 19 6 0 3.017365 4.743821 11.213992 20 6 0 0.112753 6.453842 8.663789 21 6 0 -0.089420 6.421171 10.051804 22 6 0 0.857876 5.858299 10.892272 23 6 0 2.035996 5.322370 10.351029 24 6 0 2.253871 5.357382 8.966510 25 6 0 1.297116 5.919513 8.134992 26 6 0 0.058478 9.646033 2.765251 27 6 0 1.199041 9.328116 2.028186 28 6 0 1.343959 9.807259 0.734067 29 6 0 0.385390 10.606014 0.126382 30 6 0 -0.757888 10.929727 0.851248 31 6 0 -0.900404 10.449186 2.143917 32 1 0 4.021034 11.717428 5.999934 33 1 0 0.817850 12.487713 3.456395 34 1 0 0.858014 7.949092 5.349002 35 1 0 -2.243733 8.952926 4.122449 36 1 0 -2.739557 7.102771 8.976846 37 1 0 -0.985844 6.855532 10.483145 38 1 0 0.698076 5.838253 11.965382 39 1 0 3.166951 4.942254 8.552170 40 1 0 1.457230 5.942167 7.062416 41 1 0 1.969902 8.712409 2.474857 42 1 0 0.533502 10.963848 -0.886776 43 1 0 -1.539965 11.550727 0.427233 44 1 0 -0.972762 11.058214 4.869078 45 1 0 -0.281767 10.076408 6.174458 46 1 0 -0.494581 6.482816 3.647956 47 1 0 -2.270165 6.489655 3.598497 48 1 0 -1.345003 7.410134 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889061 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624300 4.241341 4.794557 0.000000 5 N 5.411593 3.866809 5.493775 2.823399 0.000000 6 N 5.907180 5.167370 6.061667 3.048720 1.349074 7 N 7.601625 5.285957 5.338785 4.404476 2.190333 8 N 2.553900 5.228561 7.398125 2.731130 4.344006 9 N 9.345496 12.620227 13.034815 8.925614 10.063286 10 C 7.189304 5.813303 5.928103 3.984772 2.080283 11 C 6.561170 3.982418 5.028209 3.741028 1.345160 12 C 4.052723 3.007082 5.792982 2.422948 1.441841 13 C 4.016833 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900259 2.441155 3.831198 15 C 3.744760 3.804662 5.649718 2.944307 5.024138 16 C 1.735873 4.198742 7.173510 2.923997 4.246396 17 C 1.715255 6.298889 9.522401 4.944306 5.868552 18 C 2.542001 6.308371 8.758312 4.030756 5.284959 19 C 8.184974 11.505573 12.144594 7.892483 9.066142 20 C 3.980358 7.582253 9.429884 4.688938 5.977459 21 C 4.701045 8.665388 10.768255 6.001745 6.949274 22 C 6.075625 9.886398 11.546432 6.880417 7.851022 23 C 6.760275 10.151401 11.120802 6.682555 7.904192 24 C 6.290457 9.249918 9.830208 5.534734 7.064500 25 C 4.973137 7.935787 8.914503 4.405258 6.053697 26 C 5.253770 2.376527 3.627470 2.356603 2.962344 27 C 6.423372 3.627006 2.350987 2.645775 3.574705 28 C 7.601943 4.082923 1.345633 4.032275 4.575828 29 C 7.846448 3.620577 2.355306 4.944935 5.052148 30 C 6.923786 2.347130 3.613629 4.795718 4.636498 31 C 5.591261 1.356130 4.072672 3.683523 3.629774 32 H 7.980757 6.887607 6.546488 4.704040 3.122217 33 H 6.737350 3.365118 4.828194 4.230232 2.133919 34 H 4.084739 4.770613 5.746292 0.978242 3.221671 35 H 2.857638 2.264069 6.243007 3.360719 4.108190 36 H 2.451635 7.210721 10.602064 6.005780 6.787068 37 H 4.427396 8.674048 11.298885 6.505051 7.192895 38 H 6.777671 10.747585 12.586842 7.899446 8.690960 39 H 7.115923 9.693837 9.668444 5.729864 7.404517 40 H 4.910866 7.321473 7.922361 3.570849 5.580656 41 H 6.562427 4.515194 2.593464 2.246669 3.691914 42 H 8.885291 4.508963 2.598573 5.989638 6.014955 43 H 7.364752 2.559586 4.513732 5.765777 5.374242 44 H 4.113832 2.312372 6.121513 3.364315 2.072954 45 H 3.469343 3.842011 6.736505 2.721303 2.045092 46 H 4.222528 4.647728 5.539673 2.600254 5.139528 47 H 3.519080 4.381250 6.627511 3.931326 5.937968 48 H 4.645646 3.477942 4.927399 3.334120 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414886 6.377202 0.000000 9 N 9.063849 11.132885 7.617552 0.000000 10 C 1.321517 1.358158 5.693455 9.819697 0.000000 11 C 2.203699 1.321466 5.613847 11.222005 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270292 4.339879 2.937315 9.935287 4.233389 14 C 4.596664 5.838247 2.467566 10.020663 5.688422 15 C 5.702625 6.830593 3.157556 10.329344 6.704325 16 C 4.700644 6.391753 1.303979 8.880389 5.958211 17 C 5.980256 7.992154 2.304925 7.760411 7.300752 18 C 5.189651 7.306771 1.376115 6.856586 6.492199 19 C 8.133317 10.263294 6.471873 1.163200 8.976724 20 C 5.554448 7.784794 2.454832 5.389839 6.772967 21 C 6.440176 8.698812 3.724347 4.831487 7.622104 22 C 7.152813 9.406121 4.867709 3.508833 8.222320 23 C 7.085722 9.284297 5.075385 2.592364 8.052036 24 C 6.288109 8.430432 4.238759 3.509920 7.248309 25 C 5.472063 7.641779 2.858096 4.832864 6.568455 26 C 3.967353 4.235144 4.396090 11.257935 4.550659 27 C 4.298829 4.257281 5.160076 11.410081 4.602564 28 C 5.365852 4.786309 6.515090 12.719897 5.417944 29 C 6.066690 5.267343 7.187958 13.816413 6.113418 30 C 5.836948 5.245092 6.664132 13.699682 6.073676 31 C 4.857171 4.749580 5.331943 12.486020 5.343230 32 H 2.100370 2.150389 6.316512 9.512154 1.081578 33 H 3.231201 2.149868 6.099329 12.167822 3.146228 34 H 3.226165 4.967909 1.880402 8.087027 4.335198 35 H 5.083896 6.090366 3.317868 10.925758 6.120402 36 H 6.843278 8.883947 3.348752 7.721528 8.153154 37 H 6.802053 9.024370 4.065730 5.637401 8.015186 38 H 7.972981 10.212877 5.828345 3.488892 9.013707 39 H 6.562159 8.578104 4.881145 3.491350 7.392973 40 H 5.092000 7.138104 2.510724 5.649223 6.155526 41 H 4.081915 4.318741 4.905995 10.595726 4.391017 42 H 7.004658 5.974143 8.264395 14.814773 6.922420 43 H 6.641741 5.939048 7.426099 14.617253 6.859198 44 H 3.260946 3.970296 4.054739 10.892417 4.124868 45 H 2.521957 4.199697 2.742486 9.135007 3.758378 46 H 5.586615 6.843772 2.960717 9.583047 6.568122 47 H 6.614493 7.835271 3.473848 10.542466 7.681381 48 H 6.030960 6.810601 4.158692 11.273452 6.881581 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321439 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809512 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952779 2.505894 1.501818 2.481154 17 C 7.159693 4.731848 4.781991 3.914749 4.692561 18 C 6.611854 4.330146 4.227559 3.662338 4.346442 19 C 10.264066 8.881975 8.853048 8.890330 9.230027 20 C 7.309182 5.297186 5.226719 4.916641 5.465135 21 C 8.284103 6.321285 6.463244 6.130113 6.765053 22 C 9.153084 7.397274 7.524146 7.324434 7.873303 23 C 9.153312 7.595889 7.556898 7.515574 7.904616 24 C 8.280325 6.770096 6.534326 6.570255 6.832702 25 C 7.315854 5.579810 5.285395 5.210330 5.525050 26 C 3.187441 2.502643 1.520225 2.534737 3.002053 27 C 3.550030 3.557787 2.529089 3.631868 3.688782 28 C 4.181298 4.690723 3.804159 4.784546 4.699144 29 C 4.497790 5.047841 4.346676 5.135764 5.140024 30 C 4.211049 4.366358 3.844355 4.425839 4.668435 31 C 3.562092 3.092217 2.557153 3.118703 3.626700 32 H 3.130502 4.452243 5.157926 6.592406 7.549272 33 H 1.080677 2.849115 3.520929 4.803420 5.819466 34 H 4.344870 2.658616 1.921397 2.477939 3.055817 35 H 4.869870 2.746769 2.170311 1.093160 2.158535 36 H 8.078780 5.685390 5.840868 4.953358 5.698303 37 H 8.525817 6.466359 6.754338 6.299354 7.053578 38 H 9.985334 8.252262 8.484263 8.258645 8.859304 39 H 8.534988 7.239650 6.881924 7.045988 7.166457 40 H 6.780873 5.113655 4.579108 4.582301 4.737404 41 H 3.848317 3.800562 2.722161 3.875279 3.838658 42 H 5.322079 6.092907 5.430977 6.189670 6.111657 43 H 4.878657 5.049174 4.694440 5.099551 5.382002 44 H 2.732452 1.090612 2.193259 2.814731 4.228689 45 H 3.310803 1.091172 2.181881 2.751036 4.186151 46 H 5.980574 4.209301 2.770957 2.165992 1.092338 47 H 6.773333 4.712570 3.507752 2.172817 1.093009 48 H 5.769068 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032462 2.500825 3.717028 1.403043 22 C 5.971975 4.410411 3.771872 2.451318 2.424050 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942726 3.759942 2.451644 2.424511 25 C 4.148157 3.760321 2.481817 3.717762 1.402801 26 C 3.850558 6.217608 5.716914 10.206269 6.707144 27 C 4.869412 7.215877 6.518811 10.425982 7.312503 28 C 6.129792 8.516890 7.878091 11.758721 8.697227 29 C 6.577028 8.976721 8.525328 12.815135 9.497483 30 C 5.864281 8.200385 7.933937 12.645333 9.045848 31 C 4.513292 6.828559 6.574303 11.409048 7.713494 32 H 6.746696 7.906519 7.008213 8.764984 7.076448 33 H 5.678329 7.567068 7.153449 11.179716 8.001357 34 H 2.419865 4.139249 3.115775 7.023864 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824579 2.747117 2.727839 4.584665 2.162945 38 H 6.862842 5.078314 4.648633 2.672354 3.409116 39 H 6.174933 5.882347 4.631279 2.673397 3.409616 40 H 3.765875 4.026438 2.680899 4.594087 2.152632 41 H 4.890205 7.112934 6.240175 9.655017 6.844926 42 H 7.644938 10.048283 9.605402 13.830651 10.570264 43 H 6.509121 8.763074 8.638182 13.544645 9.826015 44 H 3.363234 5.083701 4.955448 9.800542 6.064521 45 H 2.555791 3.869177 3.483064 8.044729 4.413094 46 H 2.756333 4.799404 4.170785 8.520726 5.052551 47 H 2.703539 4.533551 4.422007 9.434070 5.597925 48 H 3.435153 5.727324 5.397953 10.191635 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969659 9.001913 8.952579 7.852890 6.652465 27 C 8.630696 9.525127 9.274492 8.063481 6.994374 28 C 10.017005 10.909615 10.633866 9.402258 8.360051 29 C 10.782039 11.775756 11.626900 10.449269 9.323753 30 C 10.267627 11.364517 11.379547 10.294620 9.076244 31 C 8.911638 10.035014 10.112536 9.078750 7.825600 32 H 7.833506 8.262562 7.985560 7.236962 6.752334 33 H 9.006969 9.962078 10.018084 9.124973 8.078379 34 H 5.034731 5.924462 5.771272 4.663876 3.474728 35 H 6.797654 8.063944 8.384046 7.524713 6.151399 36 H 2.939956 4.261348 5.278647 5.289690 4.289936 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179286 8.957423 8.575011 7.312893 6.347443 42 H 11.860712 12.842033 12.663808 11.466446 10.364396 43 H 11.002218 12.151972 12.249965 11.210261 9.958370 44 H 7.010215 8.165122 8.485536 7.726552 6.498061 45 H 5.332127 6.430319 6.739188 6.041045 4.859665 46 H 6.416949 7.395896 7.258212 6.091601 4.864256 47 H 6.812160 7.961307 8.093347 7.110873 5.799168 48 H 7.819360 8.911871 8.890894 7.766410 6.490082 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518668 5.426531 6.208449 6.996554 7.068772 33 H 3.021501 3.488286 3.856513 3.849259 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047147 5.008248 5.060982 4.100760 36 H 7.271938 8.291477 9.588157 10.018419 9.197714 37 H 8.273052 9.075998 10.449172 11.099952 10.460616 38 H 9.977509 10.544097 11.929485 12.766802 12.311252 39 H 8.079392 8.103753 9.386922 10.526593 10.514675 40 H 5.843009 6.072461 7.416183 8.426677 8.268078 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972485 4.902081 4.954011 4.025622 45 H 3.453068 4.465905 5.684477 6.107766 5.412154 46 H 3.330313 3.686155 4.787786 5.493322 5.259840 47 H 4.009937 4.749539 5.680963 6.004328 5.435862 48 H 2.665375 3.207372 3.967852 4.285562 3.888861 31 32 33 34 35 31 C 0.000000 32 H 6.379487 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962738 4.917586 0.000000 35 H 2.820978 7.100333 4.723519 3.483238 0.000000 36 H 7.827509 8.709917 8.492827 5.178805 5.218628 37 H 9.080990 8.294941 9.184225 5.563732 6.814676 38 H 10.967088 9.010734 10.799654 6.946776 8.936835 39 H 9.377387 7.290155 9.403145 4.963118 8.061229 40 H 7.075542 6.407465 7.500424 2.706029 5.604034 41 H 3.371138 5.065911 4.067377 3.174848 4.530687 42 H 3.392059 7.756129 4.611524 6.933902 6.070352 43 H 2.137623 7.874484 3.951336 6.553311 4.571486 44 H 2.793323 5.162499 2.691734 3.639878 2.570031 45 H 4.094745 4.608416 3.796237 2.550677 3.053238 46 H 4.261328 7.302311 6.149630 2.621648 3.063677 47 H 4.435080 8.525004 6.747794 3.870365 2.518517 48 H 3.081855 7.766880 5.619691 3.722221 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324989 0.000000 38 H 4.727333 2.463223 0.000000 39 H 6.303572 4.963367 4.306760 0.000000 40 H 4.756581 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735967 9.997419 7.251257 5.383565 42 H 11.086562 12.184490 13.837514 11.501667 9.447762 43 H 9.711808 11.111853 13.067902 11.482228 9.190472 44 H 5.969996 7.012878 8.966450 8.252718 6.073676 45 H 4.768294 5.425362 7.242711 6.626214 4.572147 46 H 5.815611 6.862949 8.427186 6.311217 3.969938 47 H 5.433496 7.012969 8.901660 7.516352 5.117807 48 H 6.732503 8.112564 9.909021 8.020455 5.636361 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950428 4.504917 0.000000 45 H 4.540656 7.163326 6.065251 1.773537 0.000000 46 H 3.524333 6.457584 6.095047 4.759628 4.398000 47 H 4.917455 6.927959 6.017022 4.916234 4.842943 48 H 3.562372 5.190795 4.589619 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947443692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403500978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1716. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2581. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000003138 -0.000002166 2 9 -0.000000460 -0.000001502 -0.000000939 3 9 0.000002272 0.000002967 0.000001379 4 8 0.000000594 0.000000883 0.000000222 5 7 -0.000001924 0.000001029 0.000000691 6 7 -0.000002244 0.000001415 0.000001633 7 7 -0.000003107 0.000002409 0.000002070 8 7 0.000000204 -0.000000870 -0.000000735 9 7 -0.000000004 0.000001734 0.000001110 10 6 -0.000002739 0.000002119 0.000002288 11 6 -0.000002481 0.000001193 0.000001460 12 6 -0.000001571 -0.000000621 0.000000102 13 6 0.000000252 0.000000001 -0.000000171 14 6 0.000000736 -0.000001453 -0.000000810 15 6 0.000002452 -0.000001009 -0.000001180 16 6 0.000000413 -0.000001616 -0.000001318 17 6 -0.000000438 -0.000002726 -0.000001729 18 6 0.000000170 -0.000001640 -0.000000896 19 6 0.000000118 0.000001071 0.000000843 20 6 0.000000008 -0.000000867 -0.000000458 21 6 -0.000000795 -0.000001265 -0.000000871 22 6 -0.000000696 -0.000000659 -0.000000276 23 6 -0.000000167 0.000000568 0.000000327 24 6 0.000000708 0.000000963 0.000000347 25 6 0.000000662 0.000000282 0.000000096 26 6 0.000000609 0.000000293 0.000000114 27 6 0.000001302 0.000001494 0.000000588 28 6 0.000001481 0.000001821 0.000001016 29 6 0.000001314 0.000001134 0.000000405 30 6 0.000000592 -0.000000006 -0.000000210 31 6 0.000000162 -0.000000420 -0.000000185 32 1 -0.000003044 0.000003129 0.000002754 33 1 -0.000002247 0.000000788 0.000001174 34 1 0.000000521 0.000000455 0.000000291 35 1 0.000000400 -0.000001975 -0.000001377 36 1 -0.000000752 -0.000003435 -0.000001971 37 1 -0.000001428 -0.000002136 -0.000001086 38 1 -0.000001369 -0.000000994 -0.000000321 39 1 0.000001350 0.000001798 0.000000895 40 1 0.000001316 0.000000625 0.000000108 41 1 0.000001517 0.000002053 0.000000955 42 1 0.000001483 0.000001474 0.000000631 43 1 0.000000223 -0.000000597 -0.000000471 44 1 -0.000001840 -0.000001004 -0.000000280 45 1 -0.000001739 -0.000000629 0.000000005 46 1 0.000002767 -0.000000352 -0.000000917 47 1 0.000002823 -0.000001927 -0.000001936 48 1 0.000002720 -0.000000858 -0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000064 Search for a local minimum. Step number 50 out of a maximum of 270 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 50 DE= 1.32D-11 DEPred=-1.44D-11 R=-9.14D-01 Trust test=-9.14D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00301 0.00352 0.00473 0.00680 Eigenvalues --- 0.00871 0.00970 0.01458 0.01569 0.01651 Eigenvalues --- 0.01808 0.01906 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02179 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02235 0.02242 0.02266 0.02288 0.02435 Eigenvalues --- 0.02486 0.02556 0.03231 0.03554 0.04569 Eigenvalues --- 0.04804 0.04874 0.05138 0.05509 0.05542 Eigenvalues --- 0.05639 0.06011 0.06591 0.06680 0.07236 Eigenvalues --- 0.07621 0.08448 0.08464 0.09443 0.12496 Eigenvalues --- 0.14937 0.15596 0.15764 0.15896 0.15977 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16021 0.16087 0.16113 0.16818 0.18029 Eigenvalues --- 0.19271 0.20152 0.20715 0.22002 0.22111 Eigenvalues --- 0.22687 0.22967 0.23403 0.23639 0.23955 Eigenvalues --- 0.24300 0.24700 0.24907 0.24956 0.25005 Eigenvalues --- 0.25096 0.25688 0.25770 0.25875 0.26742 Eigenvalues --- 0.28074 0.29155 0.30172 0.30357 0.30782 Eigenvalues --- 0.32624 0.33506 0.34388 0.34472 0.34535 Eigenvalues --- 0.34664 0.34710 0.34962 0.35144 0.35303 Eigenvalues --- 0.35360 0.35389 0.35402 0.35433 0.35465 Eigenvalues --- 0.35795 0.35917 0.36018 0.36520 0.37335 Eigenvalues --- 0.40101 0.41177 0.42052 0.42190 0.42310 Eigenvalues --- 0.43101 0.43755 0.45373 0.45948 0.46469 Eigenvalues --- 0.46606 0.46957 0.47030 0.47184 0.47487 Eigenvalues --- 0.47904 0.47979 0.49299 0.49618 0.52167 Eigenvalues --- 0.52485 0.54124 0.54139 0.55845 0.59378 Eigenvalues --- 0.63906 0.67708 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.30145202D-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= 2.46119448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83803 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00001 0.00001 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00001 -0.00001 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58209 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00002 0.00002 1.47101 D18 -0.66868 0.00000 0.00000 0.00002 0.00002 -0.66866 D19 -2.71805 0.00000 0.00000 0.00002 0.00002 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00001 -0.00001 3.13408 D28 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 D29 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0.00775 D84 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.489471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021072 10.794849 2.824871 3 9 0 2.456003 9.486251 0.047735 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085111 11.153079 5.099839 6 7 0 2.101567 10.866821 5.939407 7 7 0 2.715601 12.471331 4.466380 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815385 4.272242 11.916711 10 6 0 3.051862 11.684264 5.520917 11 6 0 1.469568 12.101885 4.227249 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369445 15 6 0 -1.374615 7.097054 3.444431 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295685 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017359 4.743804 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421222 10.051808 22 6 0 0.857900 5.858346 10.892276 23 6 0 2.035991 5.322358 10.351027 24 6 0 2.253841 5.357317 8.966502 25 6 0 1.297089 5.919453 8.134984 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807274 0.734077 29 6 0 0.385403 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021024 11.717455 5.999910 33 1 0 0.817804 12.487738 3.456416 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952912 4.122442 36 1 0 -2.739548 7.102786 8.976851 37 1 0 -0.985794 6.855630 10.483151 38 1 0 0.698122 5.838342 11.965390 39 1 0 3.166898 4.942143 8.552158 40 1 0 1.457181 5.942068 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533518 10.963863 -0.886767 43 1 0 -1.539960 11.550722 0.427233 44 1 0 -0.972773 11.058200 4.869082 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494570 6.482807 3.647959 47 1 0 -2.270153 6.489643 3.598489 48 1 0 -1.344986 7.410122 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866805 5.493761 2.823405 0.000000 6 N 5.907175 5.167366 6.061633 3.048717 1.349074 7 N 7.601610 5.285945 5.338775 4.404495 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344013 9 N 9.345494 12.620230 13.034814 8.925614 10.063302 10 C 7.189297 5.813294 5.928071 3.984780 2.080283 11 C 6.561150 3.982408 5.028213 3.741049 1.345160 12 C 4.052706 3.007086 5.792977 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649729 2.944305 5.024139 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868541 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505574 12.144593 7.892483 9.066158 20 C 3.980358 7.582252 9.429883 4.688937 5.977463 21 C 4.701046 8.665369 10.768236 6.001725 6.949239 22 C 6.075625 9.886383 11.546414 6.880401 7.850996 23 C 6.760272 10.151401 11.120801 6.682554 7.904204 24 C 6.290453 9.249934 9.830227 5.534753 7.064550 25 C 4.973134 7.935804 8.914523 4.405281 6.053749 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082923 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980755 6.887598 6.546445 4.704045 3.122217 33 H 6.737323 3.365106 4.828221 4.230257 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427398 8.674013 11.298851 6.505016 7.192827 38 H 6.777672 10.747561 12.586813 7.899421 8.690913 39 H 7.115919 9.693865 9.668479 5.729899 7.404597 40 H 4.910859 7.321504 7.922403 3.570900 5.580747 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014941 43 H 7.364747 2.559586 4.513732 5.765777 5.374232 44 H 4.113807 2.312376 6.121512 3.364315 2.072953 45 H 3.469329 3.842018 6.736499 2.721301 2.045092 46 H 4.222535 4.647730 5.539690 2.600252 5.139532 47 H 3.519096 4.381248 6.627523 3.931325 5.937970 48 H 4.645655 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377218 0.000000 9 N 9.063874 11.132924 7.617551 0.000000 10 C 1.321517 1.358158 5.693472 9.819736 0.000000 11 C 2.203699 1.321466 5.613858 11.222032 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465221 13 C 3.270288 4.339885 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830601 3.157552 10.329336 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958217 17 C 5.980255 7.992145 2.304926 7.760409 7.300751 18 C 5.189658 7.306777 1.376115 6.856585 6.492209 19 C 8.133340 10.263330 6.471872 1.163200 8.976761 20 C 5.554461 7.784809 2.454832 5.389838 6.772986 21 C 6.440148 8.698782 3.724341 4.831487 7.622078 22 C 7.152792 9.406102 4.867705 3.508833 8.222304 23 C 7.085743 9.284328 5.075383 2.592364 8.052068 24 C 6.288174 8.430511 4.238762 3.509920 7.248390 25 C 5.472128 7.641854 2.858101 4.832864 6.568532 26 C 3.967338 4.235142 4.396091 11.257935 4.550647 27 C 4.298803 4.257278 5.160078 11.410080 4.602544 28 C 5.365822 4.786298 6.515091 12.719896 5.417916 29 C 6.066664 5.267325 7.187959 13.816413 6.113390 30 C 5.836930 5.245073 6.664132 13.699682 6.073653 31 C 4.857158 4.749568 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316532 9.512203 1.081578 33 H 3.231201 2.149868 6.099336 12.167845 3.146228 34 H 3.226170 4.967931 1.880402 8.087027 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843276 8.883934 3.348751 7.721522 8.153150 37 H 6.801989 9.024298 4.065720 5.637403 8.015120 38 H 7.972937 10.212830 5.828339 3.488893 9.013664 39 H 6.562256 8.578223 4.881150 3.491349 7.393095 40 H 5.092107 7.138224 2.510733 5.649224 6.155649 41 H 4.081888 4.318746 4.905997 10.595725 4.390999 42 H 7.004631 5.974122 8.264397 14.814772 6.922388 43 H 6.641725 5.939027 7.426099 14.617254 6.859175 44 H 3.260949 3.970291 4.054734 10.892418 4.124867 45 H 2.521963 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843787 2.960711 9.583035 6.568128 47 H 6.614493 7.835277 3.473846 10.542459 7.681384 48 H 6.030951 6.810605 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692567 18 C 6.611853 4.330137 4.227555 3.662337 4.346442 19 C 10.264090 8.881977 8.853048 8.890328 9.230019 20 C 7.309189 5.297181 5.226716 4.916640 5.465133 21 C 8.284068 6.321250 6.463223 6.130106 6.765055 22 C 9.153060 7.397246 7.524129 7.324428 7.873304 23 C 9.153331 7.595888 7.556898 7.515572 7.904609 24 C 8.280387 6.770124 6.534343 6.570258 6.832689 25 C 7.315915 5.579841 5.285415 5.210334 5.525037 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550038 3.557783 2.529089 3.631872 3.688791 28 C 4.181300 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211040 4.366357 3.844356 4.425841 4.668441 31 C 3.562086 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520941 4.803423 5.819478 34 H 4.344890 2.658616 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685373 5.840862 4.953359 5.698311 37 H 8.525744 6.466297 6.754301 6.299341 7.053584 38 H 9.985286 8.252219 8.484237 8.258636 8.859307 39 H 8.535085 7.239699 6.881955 7.045995 7.166439 40 H 6.780974 5.113716 4.579150 4.582310 4.737383 41 H 3.848331 3.800557 2.722160 3.875283 3.838666 42 H 5.322072 6.092905 5.430977 6.189674 6.111666 43 H 4.878644 5.049175 4.694441 5.099552 5.382007 44 H 2.732445 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980590 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497482 30 C 5.864281 8.200382 7.933934 12.645333 9.045846 31 C 4.513291 6.828554 6.574300 11.409048 7.713492 32 H 6.746706 7.906524 7.008229 8.765031 7.076474 33 H 5.678326 7.567047 7.153444 11.179736 8.001359 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763069 8.638180 13.544645 9.826013 44 H 3.363223 5.083679 4.955434 9.800541 6.064512 45 H 2.555790 3.869161 3.483055 8.044728 4.413088 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703542 4.533565 4.422011 9.434065 5.597926 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001896 8.952578 7.852908 6.652484 27 C 8.630676 9.525110 9.274492 8.063500 6.994394 28 C 10.016986 10.909597 10.633865 9.402276 8.360070 29 C 10.782019 11.775738 11.626899 10.449286 9.323771 30 C 10.267608 11.364500 11.379546 10.294637 9.076262 31 C 8.911618 10.034998 10.112535 9.078766 7.825617 32 H 7.833486 8.262552 7.985602 7.237055 6.752421 33 H 9.006932 9.962051 10.018099 9.125029 8.078432 34 H 5.034713 5.924447 5.771271 4.663893 3.474750 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957406 8.575011 7.312912 6.347465 42 H 11.860693 12.842016 12.663807 11.466463 10.364415 43 H 11.002199 12.151955 12.249965 11.210277 9.958387 44 H 7.010177 8.165091 8.485533 7.726575 6.498085 45 H 5.332088 6.430288 6.739186 6.041072 4.859696 46 H 6.416950 7.395894 7.258202 6.091583 4.864237 47 H 6.812175 7.961318 8.093343 7.110854 5.799148 48 H 7.819360 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208413 6.996518 7.068745 33 H 3.021517 3.488312 3.856536 3.849272 3.420098 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273016 9.075963 10.449137 11.099917 10.460580 38 H 9.977482 10.544069 11.929457 12.766774 12.311225 39 H 8.079423 8.103787 9.386956 10.526625 10.514706 40 H 5.843049 6.072504 7.416223 8.426714 8.268113 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954012 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330320 3.686168 4.787800 5.493335 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962752 4.917607 0.000000 35 H 2.820978 7.100334 4.723513 3.483238 0.000000 36 H 7.827504 8.709919 8.492801 5.178801 5.218629 37 H 9.080954 8.294879 9.184150 5.563700 6.814662 38 H 10.967062 9.010694 10.799603 6.946754 8.936827 39 H 9.377417 7.290292 9.403235 4.963149 8.061238 40 H 7.075577 6.407596 7.500517 2.706080 5.604044 41 H 3.371138 5.065886 4.067408 3.174848 4.530690 42 H 3.392059 7.756089 4.611535 6.933902 6.070354 43 H 2.137623 7.874457 3.951329 6.553312 4.571486 44 H 2.793325 5.162499 2.691722 3.639877 2.570028 45 H 4.094747 4.608421 3.796231 2.550676 3.053245 46 H 4.261334 7.302315 6.149651 2.621643 3.063677 47 H 4.435081 8.525008 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325012 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735933 9.997391 7.251293 5.383611 42 H 11.086561 12.184454 13.837485 11.501700 9.447799 43 H 9.711804 11.111818 13.067876 11.482258 9.190504 44 H 5.969972 7.012813 8.966404 8.252762 6.073727 45 H 4.768277 5.425295 7.242664 6.626260 4.572208 46 H 5.815617 6.862955 8.427188 6.311193 3.969908 47 H 5.433513 7.012995 8.901678 7.516323 5.117770 48 H 6.732512 8.112566 9.909021 8.020439 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.398000 47 H 4.917464 6.927968 6.017024 4.916230 4.842947 48 H 3.562377 5.190806 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948066125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404123277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000031 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000316 -0.000003152 -0.000001926 2 9 -0.000000425 -0.000001530 -0.000000877 3 9 0.000002330 0.000002923 0.000001371 4 8 0.000000755 0.000000746 0.000000464 5 7 -0.000002259 0.000000698 0.000001137 6 7 -0.000002326 0.000001505 0.000001432 7 7 -0.000002650 0.000002318 0.000002295 8 7 0.000000435 -0.000000927 -0.000000869 9 7 -0.000000008 0.000001722 0.000001100 10 6 -0.000002786 0.000002399 0.000002092 11 6 -0.000002419 0.000001057 0.000001350 12 6 -0.000001405 -0.000000303 0.000000052 13 6 -0.000000000 -0.000000078 -0.000000138 14 6 0.000000842 -0.000001189 -0.000001087 15 6 0.000002367 -0.000001062 -0.000001276 16 6 0.000000508 -0.000001780 -0.000001117 17 6 -0.000000463 -0.000002724 -0.000001720 18 6 -0.000000048 -0.000001521 -0.000000970 19 6 -0.000000023 0.000001184 0.000000750 20 6 -0.000000041 -0.000000839 -0.000000617 21 6 -0.000000812 -0.000001330 -0.000000594 22 6 -0.000000794 -0.000000671 -0.000000253 23 6 0.000000073 0.000000436 0.000000328 24 6 0.000000775 0.000000957 0.000000535 25 6 0.000000762 0.000000321 -0.000000024 26 6 0.000000536 0.000000282 0.000000059 27 6 0.000001257 0.000001430 0.000000703 28 6 0.000001504 0.000001891 0.000000858 29 6 0.000001253 0.000001128 0.000000427 30 6 0.000000517 -0.000000019 -0.000000072 31 6 0.000000189 -0.000000378 -0.000000322 32 1 -0.000003117 0.000003099 0.000002751 33 1 -0.000002343 0.000000892 0.000001028 34 1 0.000000598 0.000000464 0.000000150 35 1 0.000000386 -0.000001964 -0.000001391 36 1 -0.000000794 -0.000003374 -0.000002075 37 1 -0.000001411 -0.000002205 -0.000001088 38 1 -0.000001392 -0.000001018 -0.000000345 39 1 0.000001350 0.000001852 0.000000876 40 1 0.000001345 0.000000658 0.000000116 41 1 0.000001554 0.000002028 0.000000970 42 1 0.000001502 0.000001472 0.000000608 43 1 0.000000244 -0.000000606 -0.000000448 44 1 -0.000001895 -0.000001004 -0.000000215 45 1 -0.000001755 -0.000000713 -0.000000061 46 1 0.000002835 -0.000000358 -0.000000882 47 1 0.000002842 -0.000001881 -0.000001897 48 1 0.000002722 -0.000000836 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000039 Search for a local minimum. Step number 51 out of a maximum of 270 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 51 DE= -3.87D-11 DEPred=-2.49D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00300 0.00307 0.00444 0.00706 Eigenvalues --- 0.00867 0.00965 0.01463 0.01567 0.01652 Eigenvalues --- 0.01808 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02229 Eigenvalues --- 0.02235 0.02242 0.02265 0.02289 0.02437 Eigenvalues --- 0.02486 0.02554 0.03232 0.03555 0.04569 Eigenvalues --- 0.04802 0.04872 0.05134 0.05516 0.05546 Eigenvalues --- 0.05639 0.06007 0.06589 0.06686 0.07308 Eigenvalues --- 0.07661 0.08445 0.08464 0.09438 0.12525 Eigenvalues --- 0.15062 0.15647 0.15766 0.15898 0.15975 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16084 0.16117 0.16867 0.17993 Eigenvalues --- 0.19282 0.20165 0.20657 0.22009 0.22124 Eigenvalues --- 0.22667 0.22970 0.23410 0.23641 0.23963 Eigenvalues --- 0.24326 0.24712 0.24906 0.24960 0.25007 Eigenvalues --- 0.25097 0.25684 0.25787 0.25875 0.26816 Eigenvalues --- 0.28069 0.29176 0.30172 0.30389 0.30801 Eigenvalues --- 0.32640 0.33509 0.34399 0.34471 0.34543 Eigenvalues --- 0.34663 0.34717 0.34967 0.35139 0.35303 Eigenvalues --- 0.35360 0.35389 0.35400 0.35433 0.35469 Eigenvalues --- 0.35802 0.35917 0.36036 0.36515 0.37342 Eigenvalues --- 0.40102 0.41166 0.42091 0.42211 0.42314 Eigenvalues --- 0.43117 0.43761 0.45374 0.46049 0.46436 Eigenvalues --- 0.46584 0.46956 0.46996 0.47218 0.47479 Eigenvalues --- 0.47915 0.47985 0.49303 0.49693 0.52228 Eigenvalues --- 0.52490 0.54086 0.54161 0.55893 0.59371 Eigenvalues --- 0.64021 0.67742 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.72269894D-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= 2.57691681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002656 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.212774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995912 7.980898 6.702270 2 9 0 -2.021070 10.794859 2.824875 3 9 0 2.455986 9.486232 0.047724 4 8 0 1.048787 8.394540 4.499216 5 7 0 1.085120 11.153075 5.099841 6 7 0 2.101566 10.866817 5.939420 7 7 0 2.715629 12.471303 4.466381 8 7 0 -0.528668 7.361644 6.475028 9 7 0 3.815393 4.272259 11.916713 10 6 0 3.051873 11.684245 5.520929 11 6 0 1.469595 12.101867 4.227242 12 6 0 -0.145200 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387759 8.319442 4.369448 15 6 0 -1.374625 7.097062 3.444433 16 6 0 -1.518758 7.871980 5.797059 17 6 0 -2.201519 7.295677 8.059293 18 6 0 -0.887688 7.036532 7.763088 19 6 0 3.017365 4.743819 11.213991 20 6 0 0.112753 6.453842 8.663788 21 6 0 -0.089414 6.421182 10.051805 22 6 0 0.857881 5.858310 10.892273 23 6 0 2.035996 5.322368 10.351028 24 6 0 2.253865 5.357368 8.966508 25 6 0 1.297110 5.919501 8.134990 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199043 9.328118 2.028188 28 6 0 1.343962 9.807263 0.734069 29 6 0 0.385393 10.606017 0.126384 30 6 0 -0.757887 10.929728 0.851249 31 6 0 -0.900403 10.449185 2.143917 32 1 0 4.021031 11.717432 5.999931 33 1 0 0.817841 12.487717 3.456399 34 1 0 0.858014 7.949090 5.349003 35 1 0 -2.243733 8.952923 4.122447 36 1 0 -2.739555 7.102775 8.976847 37 1 0 -0.985833 6.855554 10.483147 38 1 0 0.698086 5.838273 11.965384 39 1 0 3.166939 4.942230 8.552167 40 1 0 1.457219 5.942145 7.062413 41 1 0 1.969905 8.712412 2.474859 42 1 0 0.533505 10.963852 -0.886774 43 1 0 -1.539964 11.550726 0.427233 44 1 0 -0.972765 11.058211 4.869078 45 1 0 -0.281768 10.076406 6.174458 46 1 0 -0.494579 6.482814 3.647956 47 1 0 -2.270163 6.489652 3.598494 48 1 0 -1.345000 7.410131 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624299 4.241341 4.794557 0.000000 5 N 5.411590 3.866808 5.493772 2.823400 0.000000 6 N 5.907178 5.167369 6.061659 3.048719 1.349074 7 N 7.601621 5.285955 5.338782 4.404479 2.190333 8 N 2.553900 5.228560 7.398126 2.731130 4.344007 9 N 9.345495 12.620227 13.034814 8.925613 10.063287 10 C 7.189301 5.813301 5.928096 3.984773 2.080283 11 C 6.561166 3.982417 5.028209 3.741032 1.345160 12 C 4.052719 3.007083 5.792981 2.422948 1.441841 13 C 4.016831 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900260 2.441155 3.831198 15 C 3.744762 3.804661 5.649721 2.944307 5.024138 16 C 1.735873 4.198741 7.173511 2.923997 4.246396 17 C 1.715255 6.298887 9.522402 4.944304 5.868549 18 C 2.542001 6.308370 8.758312 4.030755 5.284958 19 C 8.184974 11.505572 12.144593 7.892482 9.066144 20 C 3.980358 7.582252 9.429883 4.688938 5.977459 21 C 4.701045 8.665383 10.768251 6.001741 6.949265 22 C 6.075625 9.886394 11.546428 6.880413 7.851015 23 C 6.760274 10.151400 11.120802 6.682554 7.904193 24 C 6.290456 9.249921 9.830212 5.534738 7.064509 25 C 4.973136 7.935790 8.914507 4.405262 6.053707 26 C 5.253769 2.376527 3.627470 2.356603 2.962343 27 C 6.423371 3.627006 2.350987 2.645775 3.574703 28 C 7.601943 4.082923 1.345633 4.032275 4.575825 29 C 7.846448 3.620577 2.355306 4.944935 5.052145 30 C 6.923785 2.347130 3.613629 4.795718 4.636496 31 C 5.591259 1.356130 4.072672 3.683523 3.629773 32 H 7.980756 6.887605 6.546479 4.704040 3.122217 33 H 6.737344 3.365116 4.828198 4.230237 2.133919 34 H 4.084739 4.770613 5.746292 0.978242 3.221673 35 H 2.857637 2.264068 6.243008 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005779 6.787064 37 H 4.427397 8.674040 11.298877 6.505043 7.192879 38 H 6.777671 10.747579 12.586835 7.899440 8.690948 39 H 7.115923 9.693842 9.668451 5.729871 7.404533 40 H 4.910864 7.321479 7.922370 3.570859 5.580675 41 H 6.562427 4.515194 2.593464 2.246669 3.691912 42 H 8.885290 4.508963 2.598573 5.989638 6.014952 43 H 7.364750 2.559586 4.513732 5.765777 5.374240 44 H 4.113827 2.312372 6.121512 3.364315 2.072954 45 H 3.469339 3.842012 6.736503 2.721303 2.045092 46 H 4.222529 4.647727 5.539677 2.600253 5.139528 47 H 3.519084 4.381249 6.627514 3.931326 5.937969 48 H 4.645648 3.477942 4.927402 3.334119 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414888 6.377205 0.000000 9 N 9.063852 11.132890 7.617552 0.000000 10 C 1.321517 1.358158 5.693457 9.819702 0.000000 11 C 2.203699 1.321466 5.613849 11.222008 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270291 4.339880 2.937315 9.935287 4.233389 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830594 3.157555 10.329343 6.704325 16 C 4.700645 6.391753 1.303979 8.880389 5.958211 17 C 5.980254 7.992151 2.304925 7.760411 7.300750 18 C 5.189651 7.306771 1.376115 6.856586 6.492199 19 C 8.133320 10.263299 6.471873 1.163200 8.976729 20 C 5.554449 7.784795 2.454832 5.389839 6.772969 21 C 6.440168 8.698804 3.724346 4.831487 7.622096 22 C 7.152806 9.406114 4.867709 3.508833 8.222314 23 C 7.085724 9.284301 5.075384 2.592364 8.052040 24 C 6.288121 8.430447 4.238760 3.509920 7.248324 25 C 5.472075 7.641793 2.858097 4.832864 6.568469 26 C 3.967350 4.235143 4.396090 11.257934 4.550657 27 C 4.298823 4.257280 5.160077 11.410080 4.602560 28 C 5.365845 4.786306 6.515090 12.719895 5.417938 29 C 6.066685 5.267340 7.187958 13.816412 6.113413 30 C 5.836945 5.245088 6.664131 13.699681 6.073672 31 C 4.857168 4.749578 5.331943 12.486019 5.343227 32 H 2.100370 2.150389 6.316516 9.512160 1.081578 33 H 3.231201 2.149868 6.099330 12.167825 3.146228 34 H 3.226165 4.967913 1.880402 8.087026 4.335200 35 H 5.083896 6.090366 3.317868 10.925758 6.120402 36 H 6.843276 8.883943 3.348752 7.721527 8.153152 37 H 6.802037 9.024352 4.065728 5.637401 8.015169 38 H 7.972969 10.212865 5.828344 3.488892 9.013695 39 H 6.562178 8.578127 4.881146 3.491350 7.392997 40 H 5.092022 7.138129 2.510726 5.649224 6.155551 41 H 4.081909 4.318741 4.905995 10.595725 4.391013 42 H 7.004653 5.974139 8.264395 14.814772 6.922413 43 H 6.641738 5.939044 7.426099 14.617252 6.859193 44 H 3.260947 3.970295 4.054738 10.892417 4.124868 45 H 2.521958 4.199697 2.742487 9.135006 3.758379 46 H 5.586614 6.843775 2.960716 9.583045 6.568123 47 H 6.614493 7.835272 3.473847 10.542465 7.681381 48 H 6.030958 6.810602 4.158691 11.273450 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809513 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159689 4.731845 4.781990 3.914749 4.692562 18 C 6.611853 4.330144 4.227557 3.662338 4.346442 19 C 10.264069 8.881975 8.853047 8.890330 9.230025 20 C 7.309182 5.297185 5.226718 4.916641 5.465135 21 C 8.284094 6.321277 6.463239 6.130112 6.765054 22 C 9.153077 7.397267 7.524142 7.324432 7.873304 23 C 9.153314 7.595888 7.556898 7.515574 7.904614 24 C 8.280336 6.770102 6.534329 6.570256 6.832700 25 C 7.315866 5.579817 5.285399 5.210331 5.525047 26 C 3.187442 2.502643 1.520224 2.534737 3.002053 27 C 3.550031 3.557786 2.529089 3.631869 3.688784 28 C 4.181297 4.690722 3.804158 4.784547 4.699146 29 C 4.497788 5.047840 4.346676 5.135765 5.140026 30 C 4.211047 4.366357 3.844355 4.425839 4.668436 31 C 3.562091 3.092217 2.557152 3.118703 3.626700 32 H 3.130502 4.452243 5.157926 6.592406 7.549271 33 H 1.080677 2.849115 3.520931 4.803421 5.819468 34 H 4.344874 2.658616 1.921397 2.477939 3.055817 35 H 4.869869 2.746769 2.170312 1.093160 2.158534 36 H 8.078775 5.685386 5.840867 4.953358 5.698305 37 H 8.525800 6.466345 6.754329 6.299351 7.053579 38 H 9.985322 8.252252 8.484257 8.258643 8.859305 39 H 8.535007 7.239660 6.881930 7.045989 7.166453 40 H 6.780893 5.113668 4.579117 4.582303 4.737400 41 H 3.848319 3.800561 2.722160 3.875280 3.838660 42 H 5.322077 6.092906 5.430977 6.189671 6.111659 43 H 4.878654 5.049174 4.694440 5.099551 5.382002 44 H 2.732451 1.090612 2.193258 2.814731 4.228689 45 H 3.310802 1.091172 2.181881 2.751036 4.186152 46 H 5.980577 4.209301 2.770957 2.165992 1.092338 47 H 6.773334 4.712570 3.507752 2.172817 1.093009 48 H 5.769069 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771872 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206268 6.707143 27 C 4.869412 7.215877 6.518811 10.425981 7.312502 28 C 6.129792 8.516890 7.878091 11.758720 8.697227 29 C 6.577029 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645332 9.045847 31 C 4.513291 6.828557 6.574302 11.409047 7.713493 32 H 6.746697 7.906518 7.008215 8.764990 7.076451 33 H 5.678329 7.567064 7.153448 11.179718 8.001356 34 H 2.419865 4.139248 3.115774 7.023863 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611476 2.941902 37 H 4.824577 2.747119 2.727839 4.584665 2.162945 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026436 2.680898 4.594088 2.152632 41 H 4.890205 7.112934 6.240174 9.655016 6.844925 42 H 7.644938 10.048283 9.605401 13.830650 10.570263 43 H 6.509121 8.763072 8.638181 13.544644 9.826014 44 H 3.363232 5.083697 4.955445 9.800541 6.064519 45 H 2.555791 3.869173 3.483061 8.044729 4.413093 46 H 2.756332 4.799405 4.170785 8.520724 5.052550 47 H 2.703540 4.533555 4.422008 9.434070 5.597926 48 H 3.435153 5.727326 5.397953 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001908 8.952578 7.852894 6.652469 27 C 8.630691 9.525123 9.274492 8.063485 6.994378 28 C 10.017001 10.909610 10.633865 9.402261 8.360055 29 C 10.782034 11.775751 11.626899 10.449272 9.323756 30 C 10.267622 11.364512 11.379546 10.294623 9.076248 31 C 8.911633 10.035010 10.112535 9.078752 7.825603 32 H 7.833499 8.262556 7.985566 7.236979 6.752350 33 H 9.006960 9.962071 10.018085 9.124984 8.078390 34 H 5.034727 5.924458 5.771271 4.663879 3.474732 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278647 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179281 8.957419 8.575011 7.312896 6.347447 42 H 11.860707 12.842029 12.663807 11.466449 10.364400 43 H 11.002213 12.151967 12.249965 11.210264 9.958373 44 H 7.010207 8.165115 8.485535 7.726557 6.498066 45 H 5.332118 6.430312 6.739187 6.041051 4.859672 46 H 6.416949 7.395896 7.258210 6.091598 4.864252 47 H 6.812163 7.961310 8.093347 7.110869 5.799164 48 H 7.819360 8.911871 8.890892 7.766408 6.490080 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518665 5.426526 6.208441 6.996547 7.068767 33 H 3.021504 3.488291 3.856516 3.849261 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047147 5.008249 5.060982 4.100760 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273044 9.075990 10.449164 11.099944 10.460607 38 H 9.977502 10.544090 11.929478 12.766795 12.311245 39 H 8.079398 8.103760 9.386929 10.526599 10.514681 40 H 5.843018 6.072470 7.416191 8.426684 8.268085 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954010 4.025622 45 H 3.453068 4.465904 5.684476 6.107765 5.412153 46 H 3.330314 3.686158 4.787789 5.493325 5.259842 47 H 4.009938 4.749541 5.680965 6.004330 5.435863 48 H 2.665375 3.207373 3.967854 4.285564 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379483 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962740 4.917590 0.000000 35 H 2.820978 7.100333 4.723518 3.483239 0.000000 36 H 7.827508 8.709915 8.492821 5.178804 5.218629 37 H 9.080982 8.294925 9.184208 5.563725 6.814673 38 H 10.967082 9.010721 10.799641 6.946771 8.936833 39 H 9.377392 7.290181 9.403163 4.963124 8.061231 40 H 7.075549 6.407491 7.500443 2.706040 5.604036 41 H 3.371138 5.065905 4.067382 3.174848 4.530688 42 H 3.392059 7.756121 4.611525 6.933902 6.070353 43 H 2.137623 7.874479 3.951335 6.553312 4.571485 44 H 2.793323 5.162499 2.691732 3.639878 2.570030 45 H 4.094745 4.608417 3.796236 2.550677 3.053239 46 H 4.261329 7.302311 6.149634 2.621647 3.063677 47 H 4.435080 8.525004 6.747795 3.870365 2.518517 48 H 3.081856 7.766878 5.619694 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324994 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756578 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735959 9.997412 7.251264 5.383575 42 H 11.086562 12.184482 13.837507 11.501674 9.447770 43 H 9.711806 11.111845 13.067896 11.482234 9.190478 44 H 5.969991 7.012864 8.966440 8.252728 6.073687 45 H 4.768289 5.425347 7.242700 6.626224 4.572161 46 H 5.815613 6.862951 8.427187 6.311212 3.969931 47 H 5.433500 7.012975 8.901664 7.516346 5.117799 48 H 6.732505 8.112565 9.909021 8.020452 5.636357 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950427 4.504916 0.000000 45 H 4.540655 7.163325 6.065251 1.773537 0.000000 46 H 3.524336 6.457587 6.095048 4.759628 4.398000 47 H 4.917458 6.927961 6.017022 4.916234 4.842944 48 H 3.562374 5.190798 4.589620 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948566110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404623322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000023 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000180 -0.000003140 -0.000002087 2 9 -0.000000472 -0.000001496 -0.000000943 3 9 0.000002262 0.000002965 0.000001392 4 8 0.000000611 0.000000894 0.000000222 5 7 -0.000001896 0.000001002 0.000000723 6 7 -0.000002216 0.000001377 0.000001677 7 7 -0.000003141 0.000002345 0.000002043 8 7 0.000000328 -0.000000934 -0.000000621 9 7 -0.000000000 0.000001726 0.000001115 10 6 -0.000002806 0.000002153 0.000002279 11 6 -0.000002440 0.000001280 0.000001402 12 6 -0.000001543 -0.000000575 0.000000108 13 6 0.000000260 -0.000000042 -0.000000132 14 6 0.000000784 -0.000001424 -0.000000908 15 6 0.000002437 -0.000001034 -0.000001213 16 6 0.000000363 -0.000001632 -0.000001271 17 6 -0.000000370 -0.000002737 -0.000001743 18 6 0.000000047 -0.000001596 -0.000000950 19 6 0.000000118 0.000001077 0.000000844 20 6 -0.000000012 -0.000000848 -0.000000498 21 6 -0.000000775 -0.000001280 -0.000000819 22 6 -0.000000729 -0.000000646 -0.000000264 23 6 -0.000000168 0.000000571 0.000000298 24 6 0.000000715 0.000000960 0.000000351 25 6 0.000000689 0.000000273 0.000000095 26 6 0.000000604 0.000000296 0.000000113 27 6 0.000001319 0.000001471 0.000000596 28 6 0.000001508 0.000001829 0.000000953 29 6 0.000001285 0.000001139 0.000000426 30 6 0.000000583 -0.000000009 -0.000000189 31 6 0.000000147 -0.000000385 -0.000000251 32 1 -0.000003045 0.000003120 0.000002767 33 1 -0.000002251 0.000000791 0.000001170 34 1 0.000000488 0.000000471 0.000000268 35 1 0.000000388 -0.000001965 -0.000001379 36 1 -0.000000744 -0.000003419 -0.000002018 37 1 -0.000001429 -0.000002147 -0.000001088 38 1 -0.000001367 -0.000001004 -0.000000334 39 1 0.000001349 0.000001808 0.000000900 40 1 0.000001323 0.000000630 0.000000110 41 1 0.000001526 0.000002043 0.000000965 42 1 0.000001488 0.000001470 0.000000632 43 1 0.000000232 -0.000000603 -0.000000464 44 1 -0.000001846 -0.000001006 -0.000000264 45 1 -0.000001746 -0.000000649 0.000000018 46 1 0.000002785 -0.000000351 -0.000000904 47 1 0.000002818 -0.000001919 -0.000001923 48 1 0.000002719 -0.000000848 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000055 Search for a local minimum. Step number 52 out of a maximum of 270 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 52 DE= 1.00D-11 DEPred=-1.21D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00302 0.00353 0.00473 0.00682 Eigenvalues --- 0.00870 0.00970 0.01463 0.01569 0.01651 Eigenvalues --- 0.01808 0.01906 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02236 0.02242 0.02267 0.02288 0.02435 Eigenvalues --- 0.02486 0.02556 0.03232 0.03555 0.04571 Eigenvalues --- 0.04803 0.04873 0.05139 0.05510 0.05543 Eigenvalues --- 0.05639 0.06012 0.06592 0.06680 0.07235 Eigenvalues --- 0.07620 0.08447 0.08467 0.09442 0.12503 Eigenvalues --- 0.14975 0.15608 0.15759 0.15894 0.15976 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16021 0.16085 0.16116 0.16826 0.18036 Eigenvalues --- 0.19276 0.20163 0.20706 0.22003 0.22118 Eigenvalues --- 0.22687 0.22969 0.23411 0.23644 0.23953 Eigenvalues --- 0.24310 0.24702 0.24906 0.24956 0.25005 Eigenvalues --- 0.25098 0.25692 0.25767 0.25873 0.26806 Eigenvalues --- 0.28070 0.29163 0.30171 0.30360 0.30773 Eigenvalues --- 0.32629 0.33508 0.34391 0.34470 0.34535 Eigenvalues --- 0.34665 0.34714 0.34962 0.35144 0.35303 Eigenvalues --- 0.35360 0.35389 0.35397 0.35433 0.35467 Eigenvalues --- 0.35797 0.35917 0.36028 0.36523 0.37341 Eigenvalues --- 0.40122 0.41164 0.42041 0.42188 0.42309 Eigenvalues --- 0.43113 0.43767 0.45374 0.45967 0.46476 Eigenvalues --- 0.46595 0.46951 0.47022 0.47187 0.47478 Eigenvalues --- 0.47906 0.47968 0.49293 0.49617 0.52178 Eigenvalues --- 0.52509 0.54101 0.54153 0.55847 0.59387 Eigenvalues --- 0.63916 0.67718 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.72852781D-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= 2.47127815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.504205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980905 6.702272 2 9 0 -2.021072 10.794849 2.824870 3 9 0 2.456003 9.486250 0.047736 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085110 11.153080 5.099839 6 7 0 2.101567 10.866822 5.939407 7 7 0 2.715600 12.471332 4.466379 8 7 0 -0.528667 7.361637 6.475026 9 7 0 3.815385 4.272240 11.916710 10 6 0 3.051862 11.684265 5.520916 11 6 0 1.469567 12.101886 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085431 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201514 7.295686 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017358 4.743803 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421220 10.051808 22 6 0 0.857900 5.858344 10.892276 23 6 0 2.035991 5.322357 10.351027 24 6 0 2.253841 5.357317 8.966502 25 6 0 1.297089 5.919454 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807274 0.734077 29 6 0 0.385403 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143916 32 1 0 4.021024 11.717457 5.999909 33 1 0 0.817803 12.487738 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739548 7.102788 8.976852 37 1 0 -0.985795 6.855628 10.483151 38 1 0 0.698121 5.838339 11.965390 39 1 0 3.166898 4.942144 8.552158 40 1 0 1.457182 5.942069 7.062405 41 1 0 1.969915 8.712422 2.474867 42 1 0 0.533518 10.963862 -0.886767 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972773 11.058201 4.869082 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494569 6.482807 3.647960 47 1 0 -2.270152 6.489642 3.598490 48 1 0 -1.344985 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411578 3.866805 5.493761 2.823405 0.000000 6 N 5.907175 5.167366 6.061633 3.048717 1.349074 7 N 7.601609 5.285945 5.338774 4.404495 2.190333 8 N 2.553900 5.228562 7.398128 2.731131 4.344014 9 N 9.345494 12.620230 13.034814 8.925615 10.063304 10 C 7.189296 5.813294 5.928070 3.984780 2.080283 11 C 6.561149 3.982408 5.028213 3.741049 1.345160 12 C 4.052705 3.007086 5.792977 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744770 3.804662 5.649729 2.944305 5.024139 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944301 5.868541 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505575 12.144593 7.892483 9.066159 20 C 3.980358 7.582252 9.429883 4.688937 5.977464 21 C 4.701046 8.665371 10.768237 6.001726 6.949241 22 C 6.075625 9.886384 11.546415 6.880401 7.850998 23 C 6.760273 10.151402 11.120801 6.682555 7.904206 24 C 6.290453 9.249934 9.830226 5.534753 7.064551 25 C 4.973134 7.935804 8.914523 4.405281 6.053749 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980755 6.887598 6.546444 4.704045 3.122217 33 H 6.737322 3.365105 4.828221 4.230257 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787054 37 H 4.427398 8.674015 11.298852 6.505017 7.192829 38 H 6.777672 10.747563 12.586814 7.899421 8.690916 39 H 7.115920 9.693865 9.668478 5.729899 7.404598 40 H 4.910860 7.321504 7.922402 3.570899 5.580747 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014941 43 H 7.364747 2.559586 4.513732 5.765777 5.374232 44 H 4.113806 2.312377 6.121512 3.364315 2.072953 45 H 3.469328 3.842019 6.736499 2.721301 2.045092 46 H 4.222536 4.647730 5.539690 2.600252 5.139532 47 H 3.519097 4.381248 6.627523 3.931325 5.937970 48 H 4.645656 3.477943 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063876 11.132927 7.617551 0.000000 10 C 1.321517 1.358158 5.693473 9.819739 0.000000 11 C 2.203700 1.321466 5.613858 11.222034 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270288 4.339885 2.937316 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830600 3.157551 10.329335 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958218 17 C 5.980255 7.992144 2.304926 7.760409 7.300751 18 C 5.189659 7.306778 1.376115 6.856585 6.492210 19 C 8.133343 10.263333 6.471872 1.163200 8.976764 20 C 5.554463 7.784810 2.454832 5.389838 6.772988 21 C 6.440150 8.698785 3.724341 4.831487 7.622081 22 C 7.152795 9.406105 4.867705 3.508833 8.222307 23 C 7.085745 9.284330 5.075383 2.592364 8.052071 24 C 6.288175 8.430512 4.238762 3.509920 7.248391 25 C 5.472129 7.641854 2.858101 4.832864 6.568533 26 C 3.967338 4.235141 4.396091 11.257936 4.550647 27 C 4.298803 4.257278 5.160078 11.410080 4.602544 28 C 5.365822 4.786298 6.515091 12.719896 5.417915 29 C 6.066664 5.267325 7.187959 13.816413 6.113389 30 C 5.836929 5.245072 6.664132 13.699683 6.073653 31 C 4.857158 4.749568 5.331944 12.486021 5.343214 32 H 2.100370 2.150389 6.316533 9.512207 1.081578 33 H 3.231201 2.149868 6.099336 12.167847 3.146228 34 H 3.226171 4.967932 1.880402 8.087027 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843276 8.883933 3.348751 7.721523 8.153150 37 H 6.801992 9.024301 4.065721 5.637403 8.015123 38 H 7.972940 10.212834 5.828340 3.488893 9.013667 39 H 6.562257 8.578224 4.881150 3.491349 7.393095 40 H 5.092107 7.138223 2.510733 5.649224 6.155648 41 H 4.081888 4.318746 4.905997 10.595725 4.390999 42 H 7.004630 5.974121 8.264397 14.814773 6.922387 43 H 6.641725 5.939026 7.426100 14.617254 6.859175 44 H 3.260949 3.970291 4.054734 10.892419 4.124867 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586613 6.843787 2.960710 9.583034 6.568128 47 H 6.614494 7.835277 3.473846 10.542458 7.681384 48 H 6.030952 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692568 18 C 6.611854 4.330137 4.227555 3.662337 4.346441 19 C 10.264092 8.881978 8.853049 8.890328 9.230018 20 C 7.309190 5.297182 5.226716 4.916640 5.465132 21 C 8.284070 6.321251 6.463224 6.130106 6.765055 22 C 9.153062 7.397247 7.524130 7.324428 7.873303 23 C 9.153333 7.595889 7.556898 7.515572 7.904608 24 C 8.280388 6.770125 6.534343 6.570258 6.832689 25 C 7.315915 5.579841 5.285415 5.210334 5.525036 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550038 3.557783 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211039 4.366357 3.844356 4.425841 4.668441 31 C 3.562086 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055813 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525746 6.466299 6.754302 6.299341 7.053583 38 H 9.985288 8.252220 8.484238 8.258636 8.859307 39 H 8.535085 7.239699 6.881955 7.045994 7.166439 40 H 6.780974 5.113716 4.579149 4.582309 4.737382 41 H 3.848331 3.800557 2.722160 3.875283 3.838666 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878643 5.049175 4.694441 5.099553 5.382007 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815136 9.497482 30 C 5.864281 8.200382 7.933935 12.645334 9.045846 31 C 4.513291 6.828554 6.574300 11.409049 7.713493 32 H 6.746706 7.906524 7.008229 8.765034 7.076475 33 H 5.678326 7.567046 7.153444 11.179737 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763070 8.638180 13.544646 9.826013 44 H 3.363223 5.083678 4.955434 9.800542 6.064513 45 H 2.555790 3.869161 3.483055 8.044729 4.413088 46 H 2.756332 4.799409 4.170783 8.520714 5.052546 47 H 2.703542 4.533565 4.422011 9.434064 5.597926 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952579 7.852908 6.652484 27 C 8.630677 9.525110 9.274492 8.063499 6.994394 28 C 10.016986 10.909597 10.633865 9.402276 8.360070 29 C 10.782020 11.775739 11.626899 10.449286 9.323771 30 C 10.267609 11.364501 11.379547 10.294637 9.076262 31 C 8.911619 10.034999 10.112536 9.078766 7.825617 32 H 7.833488 8.262555 7.985605 7.237057 6.752422 33 H 9.006933 9.962053 10.018100 9.125029 8.078433 34 H 5.034713 5.924448 5.771272 4.663893 3.474750 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278642 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575011 7.312912 6.347464 42 H 11.860693 12.842017 12.663807 11.466463 10.364415 43 H 11.002200 12.151956 12.249966 11.210277 9.958387 44 H 7.010178 8.165093 8.485534 7.726575 6.498085 45 H 5.332089 6.430289 6.739186 6.041072 4.859696 46 H 6.416949 7.395894 7.258201 6.091583 4.864237 47 H 6.812174 7.961317 8.093342 7.110853 5.799148 48 H 7.819360 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208412 6.996518 7.068745 33 H 3.021517 3.488312 3.856536 3.849272 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273018 9.075964 10.449138 11.099918 10.460581 38 H 9.977483 10.544070 11.929457 12.766775 12.311226 39 H 8.079423 8.103787 9.386955 10.526625 10.514706 40 H 5.843048 6.072503 7.416222 8.426713 8.268112 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954012 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330320 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962753 4.917607 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827504 8.709919 8.492800 5.178801 5.218629 37 H 9.080956 8.294883 9.184152 5.563701 6.814663 38 H 10.967063 9.010698 10.799605 6.946754 8.936827 39 H 9.377416 7.290293 9.403235 4.963149 8.061237 40 H 7.075576 6.407596 7.500516 2.706079 5.604044 41 H 3.371138 5.065886 4.067408 3.174848 4.530690 42 H 3.392059 7.756089 4.611535 6.933902 6.070355 43 H 2.137623 7.874457 3.951329 6.553312 4.571486 44 H 2.793326 5.162499 2.691722 3.639877 2.570028 45 H 4.094748 4.608421 3.796231 2.550676 3.053245 46 H 4.261334 7.302315 6.149651 2.621642 3.063677 47 H 4.435082 8.525008 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735933 9.997392 7.251292 5.383610 42 H 11.086561 12.184455 13.837486 11.501699 9.447798 43 H 9.711804 11.111819 13.067877 11.482257 9.190504 44 H 5.969971 7.012814 8.966406 8.252762 6.073726 45 H 4.768276 5.425297 7.242666 6.626260 4.572207 46 H 5.815617 6.862955 8.427188 6.311192 3.969908 47 H 5.433513 7.012994 8.901677 7.516322 5.117769 48 H 6.732512 8.112566 9.909020 8.020438 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927968 6.017024 4.916230 4.842947 48 H 3.562377 5.190806 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947793983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403851139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2961 2759. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000293 -0.000003154 -0.000001957 2 9 -0.000000427 -0.000001534 -0.000000864 3 9 0.000002311 0.000002929 0.000001381 4 8 0.000000742 0.000000750 0.000000473 5 7 -0.000002283 0.000000680 0.000001110 6 7 -0.000002324 0.000001513 0.000001415 7 7 -0.000002666 0.000002312 0.000002298 8 7 0.000000426 -0.000000928 -0.000000870 9 7 -0.000000003 0.000001721 0.000001104 10 6 -0.000002760 0.000002409 0.000002103 11 6 -0.000002396 0.000001073 0.000001365 12 6 -0.000001414 -0.000000305 0.000000058 13 6 0.000000025 -0.000000080 -0.000000135 14 6 0.000000814 -0.000001199 -0.000001073 15 6 0.000002373 -0.000001066 -0.000001272 16 6 0.000000478 -0.000001745 -0.000001144 17 6 -0.000000466 -0.000002726 -0.000001715 18 6 -0.000000024 -0.000001524 -0.000000968 19 6 -0.000000024 0.000001182 0.000000749 20 6 -0.000000032 -0.000000848 -0.000000587 21 6 -0.000000809 -0.000001322 -0.000000622 22 6 -0.000000797 -0.000000668 -0.000000246 23 6 0.000000063 0.000000442 0.000000331 24 6 0.000000775 0.000000955 0.000000512 25 6 0.000000748 0.000000316 -0.000000016 26 6 0.000000531 0.000000292 0.000000057 27 6 0.000001256 0.000001438 0.000000691 28 6 0.000001523 0.000001883 0.000000855 29 6 0.000001251 0.000001124 0.000000433 30 6 0.000000527 -0.000000017 -0.000000091 31 6 0.000000196 -0.000000387 -0.000000304 32 1 -0.000003119 0.000003099 0.000002747 33 1 -0.000002342 0.000000879 0.000001034 34 1 0.000000616 0.000000456 0.000000160 35 1 0.000000385 -0.000001967 -0.000001390 36 1 -0.000000792 -0.000003382 -0.000002061 37 1 -0.000001412 -0.000002200 -0.000001090 38 1 -0.000001389 -0.000001018 -0.000000341 39 1 0.000001354 0.000001849 0.000000879 40 1 0.000001344 0.000000660 0.000000115 41 1 0.000001549 0.000002031 0.000000969 42 1 0.000001502 0.000001472 0.000000608 43 1 0.000000241 -0.000000604 -0.000000449 44 1 -0.000001897 -0.000001007 -0.000000222 45 1 -0.000001758 -0.000000710 -0.000000063 46 1 0.000002829 -0.000000358 -0.000000886 47 1 0.000002843 -0.000001880 -0.000001898 48 1 0.000002722 -0.000000837 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000037 Search for a local minimum. Step number 53 out of a maximum of 270 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 53 DE= -3.64D-11 DEPred=-1.50D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00304 0.00310 0.00447 0.00703 Eigenvalues --- 0.00867 0.00966 0.01468 0.01568 0.01652 Eigenvalues --- 0.01809 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02229 Eigenvalues --- 0.02235 0.02242 0.02266 0.02290 0.02437 Eigenvalues --- 0.02486 0.02554 0.03232 0.03555 0.04570 Eigenvalues --- 0.04802 0.04872 0.05135 0.05517 0.05547 Eigenvalues --- 0.05639 0.06008 0.06592 0.06685 0.07308 Eigenvalues --- 0.07651 0.08445 0.08459 0.09437 0.12526 Eigenvalues --- 0.15071 0.15648 0.15762 0.15896 0.15974 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16024 0.16083 0.16118 0.16872 0.17995 Eigenvalues --- 0.19286 0.20162 0.20671 0.22008 0.22127 Eigenvalues --- 0.22671 0.22971 0.23417 0.23648 0.23961 Eigenvalues --- 0.24329 0.24712 0.24905 0.24960 0.25007 Eigenvalues --- 0.25100 0.25677 0.25789 0.25874 0.26858 Eigenvalues --- 0.28069 0.29186 0.30171 0.30389 0.30792 Eigenvalues --- 0.32636 0.33516 0.34398 0.34470 0.34543 Eigenvalues --- 0.34664 0.34716 0.34967 0.35139 0.35303 Eigenvalues --- 0.35360 0.35389 0.35396 0.35433 0.35470 Eigenvalues --- 0.35802 0.35917 0.36045 0.36515 0.37345 Eigenvalues --- 0.40134 0.41163 0.42084 0.42216 0.42312 Eigenvalues --- 0.43122 0.43765 0.45374 0.46054 0.46425 Eigenvalues --- 0.46570 0.46947 0.46993 0.47221 0.47472 Eigenvalues --- 0.47917 0.47982 0.49301 0.49688 0.52232 Eigenvalues --- 0.52515 0.54075 0.54173 0.55886 0.59380 Eigenvalues --- 0.64020 0.67740 1.25923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.20802816D-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= 2.57238087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 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0.00000 0.00000 -0.00000 -0.00000 -1.06305 D48 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03595 D49 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00000 0.00000 2.03923 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00000 0.00000 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 -0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 -0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33853 0.00000 0.00000 0.00001 0.00001 2.33854 D64 -0.80428 0.00000 0.00000 0.00001 0.00001 -0.80427 D65 -1.81029 0.00000 0.00000 0.00001 0.00001 -1.81028 D66 1.33008 0.00000 0.00000 0.00001 0.00001 1.33009 D67 0.27604 0.00000 0.00000 0.00001 0.00001 0.27604 D68 -2.86677 0.00000 0.00000 0.00001 0.00001 -2.86677 D69 -0.01413 -0.00000 0.00000 -0.00000 -0.00000 -0.01413 D70 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D71 3.10024 0.00000 0.00000 0.00000 0.00000 3.10024 D72 -0.02889 0.00000 0.00000 0.00000 0.00000 -0.02889 D73 2.85492 0.00000 0.00000 0.00003 0.00003 2.85494 D74 -0.28473 0.00000 0.00000 0.00003 0.00003 -0.28470 D75 -0.29974 0.00000 0.00000 0.00003 0.00003 -0.29971 D76 2.84380 0.00000 0.00000 0.00003 0.00003 2.84383 D77 3.13236 0.00000 0.00000 0.00000 0.00000 3.13236 D78 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D79 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D80 3.11025 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D82 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D83 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D84 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.813185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980899 6.702270 2 9 0 -2.021070 10.794858 2.824874 3 9 0 2.455989 9.486235 0.047726 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085118 11.153076 5.099841 6 7 0 2.101566 10.866817 5.939419 7 7 0 2.715625 12.471307 4.466381 8 7 0 -0.528668 7.361643 6.475027 9 7 0 3.815392 4.272257 11.916712 10 6 0 3.051871 11.684248 5.520928 11 6 0 1.469591 12.101869 4.227243 12 6 0 -0.145201 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319441 4.369448 15 6 0 -1.374623 7.097061 3.444432 16 6 0 -1.518758 7.871979 5.797059 17 6 0 -2.201519 7.295679 8.059294 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017364 4.743817 11.213991 20 6 0 0.112753 6.453841 8.663788 21 6 0 -0.089410 6.421188 10.051805 22 6 0 0.857884 5.858316 10.892273 23 6 0 2.035995 5.322366 10.351028 24 6 0 2.253861 5.357361 8.966507 25 6 0 1.297107 5.919493 8.134989 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199045 9.328119 2.028189 28 6 0 1.343964 9.807265 0.734071 29 6 0 0.385394 10.606018 0.126385 30 6 0 -0.757886 10.929727 0.851249 31 6 0 -0.900403 10.449184 2.143917 32 1 0 4.021030 11.717435 5.999928 33 1 0 0.817836 12.487720 3.456401 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952921 4.122446 36 1 0 -2.739554 7.102778 8.976848 37 1 0 -0.985827 6.855565 10.483147 38 1 0 0.698092 5.838284 11.965384 39 1 0 3.166933 4.942217 8.552165 40 1 0 1.457213 5.942134 7.062412 41 1 0 1.969906 8.712414 2.474860 42 1 0 0.533507 10.963854 -0.886773 43 1 0 -1.539963 11.550725 0.427233 44 1 0 -0.972766 11.058210 4.869078 45 1 0 -0.281769 10.076405 6.174458 46 1 0 -0.494578 6.482813 3.647957 47 1 0 -2.270161 6.489651 3.598494 48 1 0 -1.344997 7.410130 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241341 4.794557 0.000000 5 N 5.411588 3.866807 5.493770 2.823401 0.000000 6 N 5.907177 5.167368 6.061656 3.048718 1.349074 7 N 7.601619 5.285954 5.338780 4.404481 2.190333 8 N 2.553900 5.228560 7.398126 2.731130 4.344008 9 N 9.345495 12.620227 13.034814 8.925613 10.063289 10 C 7.189300 5.813300 5.928092 3.984773 2.080283 11 C 6.561163 3.982416 5.028209 3.741034 1.345160 12 C 4.052717 3.007083 5.792980 2.422948 1.441841 13 C 4.016830 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900261 2.441155 3.831198 15 C 3.744763 3.804661 5.649722 2.944307 5.024138 16 C 1.735872 4.198740 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944304 5.868547 18 C 2.542001 6.308369 8.758312 4.030754 5.284957 19 C 8.184974 11.505572 12.144593 7.892482 9.066146 20 C 3.980358 7.582252 9.429883 4.688937 5.977459 21 C 4.701046 8.665381 10.768248 6.001738 6.949261 22 C 6.075625 9.886392 11.546425 6.880411 7.851012 23 C 6.760274 10.151400 11.120801 6.682554 7.904195 24 C 6.290456 9.249922 9.830214 5.534740 7.064515 25 C 4.973136 7.935792 8.914509 4.405265 6.053713 26 C 5.253768 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645775 3.574702 28 C 7.601943 4.082922 1.345633 4.032275 4.575823 29 C 7.846448 3.620577 2.355306 4.944935 5.052143 30 C 6.923784 2.347130 3.613629 4.795718 4.636495 31 C 5.591258 1.356130 4.072672 3.683523 3.629772 32 H 7.980755 6.887604 6.546474 4.704040 3.122217 33 H 6.737341 3.365115 4.828201 4.230239 2.133918 34 H 4.084739 4.770613 5.746292 0.978242 3.221674 35 H 2.857637 2.264068 6.243008 3.360719 4.108190 36 H 2.451636 7.210718 10.602064 6.005778 6.787062 37 H 4.427397 8.674036 11.298873 6.505039 7.192871 38 H 6.777671 10.747576 12.586832 7.899437 8.690943 39 H 7.115922 9.693845 9.668455 5.729875 7.404543 40 H 4.910864 7.321483 7.922375 3.570865 5.580686 41 H 6.562427 4.515194 2.593464 2.246669 3.691911 42 H 8.885290 4.508963 2.598573 5.989638 6.014950 43 H 7.364749 2.559586 4.513732 5.765777 5.374239 44 H 4.113824 2.312372 6.121512 3.364315 2.072954 45 H 3.469337 3.842012 6.736502 2.721303 2.045092 46 H 4.222531 4.647728 5.539679 2.600253 5.139529 47 H 3.519086 4.381249 6.627516 3.931326 5.937969 48 H 4.645650 3.477942 4.927403 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414890 6.377206 0.000000 9 N 9.063855 11.132894 7.617552 0.000000 10 C 1.321517 1.358158 5.693459 9.819706 0.000000 11 C 2.203699 1.321466 5.613850 11.222011 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270291 4.339881 2.937315 9.935287 4.233389 14 C 4.596664 5.838248 2.467565 10.020662 5.688422 15 C 5.702623 6.830595 3.157554 10.329342 6.704325 16 C 4.700645 6.391754 1.303979 8.880389 5.958212 17 C 5.980254 7.992149 2.304925 7.760411 7.300750 18 C 5.189652 7.306772 1.376115 6.856586 6.492200 19 C 8.133322 10.263303 6.471873 1.163200 8.976733 20 C 5.554451 7.784797 2.454832 5.389838 6.772971 21 C 6.440164 8.698800 3.724345 4.831487 7.622093 22 C 7.152803 9.406112 4.867708 3.508833 8.222312 23 C 7.085727 9.284304 5.075384 2.592364 8.052043 24 C 6.288129 8.430456 4.238760 3.509920 7.248333 25 C 5.472083 7.641802 2.858098 4.832864 6.568478 26 C 3.967348 4.235143 4.396090 11.257934 4.550656 27 C 4.298821 4.257279 5.160077 11.410079 4.602558 28 C 5.365842 4.786305 6.515090 12.719895 5.417935 29 C 6.066682 5.267337 7.187958 13.816412 6.113409 30 C 5.836942 5.245086 6.664131 13.699681 6.073669 31 C 4.857167 4.749576 5.331943 12.486019 5.343225 32 H 2.100370 2.150389 6.316518 9.512166 1.081578 33 H 3.231201 2.149868 6.099331 12.167828 3.146228 34 H 3.226166 4.967915 1.880402 8.087026 4.335201 35 H 5.083897 6.090366 3.317868 10.925758 6.120402 36 H 6.843275 8.883941 3.348751 7.721526 8.153151 37 H 6.802029 9.024344 4.065727 5.637402 8.015161 38 H 7.972964 10.212859 5.828343 3.488893 9.013689 39 H 6.562190 8.578141 4.881146 3.491350 7.393011 40 H 5.092034 7.138142 2.510727 5.649224 6.155565 41 H 4.081906 4.318741 4.905996 10.595725 4.391011 42 H 7.004650 5.974136 8.264395 14.814772 6.922409 43 H 6.641736 5.939042 7.426099 14.617252 6.859191 44 H 3.260947 3.970295 4.054738 10.892417 4.124868 45 H 2.521959 4.199697 2.742487 9.135006 3.758379 46 H 5.586614 6.843776 2.960715 9.583043 6.568123 47 H 6.614493 7.835273 3.473847 10.542464 7.681381 48 H 6.030957 6.810602 4.158690 11.273449 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159687 4.731843 4.781989 3.914749 4.692563 18 C 6.611853 4.330143 4.227557 3.662338 4.346442 19 C 10.264072 8.881975 8.853047 8.890330 9.230024 20 C 7.309183 5.297184 5.226717 4.916641 5.465134 21 C 8.284090 6.321273 6.463236 6.130111 6.765054 22 C 9.153074 7.397264 7.524140 7.324432 7.873304 23 C 9.153317 7.595888 7.556898 7.515573 7.904613 24 C 8.280344 6.770105 6.534331 6.570256 6.832698 25 C 7.315873 5.579820 5.285401 5.210331 5.525045 26 C 3.187442 2.502642 1.520224 2.534737 3.002054 27 C 3.550032 3.557786 2.529089 3.631870 3.688785 28 C 4.181297 4.690721 3.804158 4.784547 4.699147 29 C 4.497787 5.047840 4.346676 5.135765 5.140027 30 C 4.211046 4.366357 3.844355 4.425840 4.668436 31 C 3.562090 3.092217 2.557152 3.118703 3.626701 32 H 3.130502 4.452243 5.157926 6.592407 7.549271 33 H 1.080677 2.849115 3.520933 4.803421 5.819470 34 H 4.344876 2.658616 1.921397 2.477940 3.055816 35 H 4.869869 2.746769 2.170312 1.093160 2.158534 36 H 8.078772 5.685384 5.840866 4.953358 5.698306 37 H 8.525791 6.466338 6.754325 6.299349 7.053580 38 H 9.985316 8.252247 8.484253 8.258642 8.859305 39 H 8.535018 7.239666 6.881934 7.045990 7.166451 40 H 6.780905 5.113676 4.579122 4.582304 4.737397 41 H 3.848320 3.800560 2.722160 3.875281 3.838661 42 H 5.322076 6.092906 5.430977 6.189671 6.111660 43 H 4.878653 5.049173 4.694440 5.099551 5.382003 44 H 2.732450 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751036 4.186152 46 H 5.980578 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716912 10.206268 6.707143 27 C 4.869413 7.215877 6.518811 10.425981 7.312502 28 C 6.129792 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976720 8.525327 12.815135 9.497482 30 C 5.864280 8.200384 7.933935 12.645332 9.045846 31 C 4.513291 6.828556 6.574301 11.409047 7.713493 32 H 6.746698 7.906518 7.008216 8.764996 7.076454 33 H 5.678328 7.567061 7.153447 11.179720 8.001357 34 H 2.419865 4.139247 3.115773 7.023863 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824576 2.747120 2.727839 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112934 6.240174 9.655016 6.844925 42 H 7.644938 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763072 8.638181 13.544644 9.826013 44 H 3.363231 5.083694 4.955443 9.800541 6.064518 45 H 2.555791 3.869171 3.483060 8.044729 4.413092 46 H 2.756332 4.799406 4.170785 8.520723 5.052550 47 H 2.703540 4.533556 4.422008 9.434069 5.597926 48 H 3.435153 5.727326 5.397952 10.191632 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001906 8.952578 7.852895 6.652471 27 C 8.630689 9.525120 9.274491 8.063487 6.994380 28 C 10.016998 10.909608 10.633865 9.402264 8.360057 29 C 10.782032 11.775749 11.626899 10.449274 9.323758 30 C 10.267620 11.364510 11.379546 10.294625 9.076250 31 C 8.911630 10.035008 10.112535 9.078754 7.825605 32 H 7.833496 8.262555 7.985570 7.236990 6.752360 33 H 9.006956 9.962068 10.018087 9.124990 8.078396 34 H 5.034724 5.924456 5.771271 4.663880 3.474735 35 H 6.797652 8.063942 8.384045 7.524714 6.151400 36 H 2.939959 4.261350 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179279 8.957417 8.575010 7.312899 6.347450 42 H 11.860705 12.842027 12.663807 11.466451 10.364402 43 H 11.002211 12.151965 12.249964 11.210266 9.958375 44 H 7.010203 8.165112 8.485535 7.726560 6.498069 45 H 5.332113 6.430308 6.739187 6.041054 4.859675 46 H 6.416949 7.395896 7.258209 6.091595 4.864249 47 H 6.812165 7.961311 8.093346 7.110866 5.799161 48 H 7.819360 8.911870 8.890891 7.766406 6.490078 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518664 5.426523 6.208437 6.996542 7.068764 33 H 3.021506 3.488293 3.856518 3.849262 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060982 4.100760 36 H 7.271937 8.291476 9.588157 10.018418 9.197712 37 H 8.273040 9.075986 10.449160 11.099940 10.460603 38 H 9.977499 10.544087 11.929475 12.766792 12.311242 39 H 8.079401 8.103764 9.386933 10.526603 10.514685 40 H 5.843022 6.072475 7.416196 8.426689 8.268089 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954010 4.025622 45 H 3.453068 4.465903 5.684475 6.107764 5.412153 46 H 3.330315 3.686159 4.787791 5.493326 5.259843 47 H 4.009938 4.749542 5.680966 6.004331 5.435863 48 H 2.665375 3.207374 3.967855 4.285565 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379481 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962741 4.917593 0.000000 35 H 2.820978 7.100333 4.723518 3.483239 0.000000 36 H 7.827507 8.709915 8.492818 5.178804 5.218629 37 H 9.080978 8.294917 9.184200 5.563721 6.814671 38 H 10.967078 9.010716 10.799636 6.946768 8.936832 39 H 9.377396 7.290197 9.403173 4.963128 8.061232 40 H 7.075553 6.407506 7.500454 2.706045 5.604037 41 H 3.371138 5.065902 4.067386 3.174849 4.530688 42 H 3.392059 7.756117 4.611526 6.933902 6.070353 43 H 2.137623 7.874476 3.951334 6.553312 4.571485 44 H 2.793323 5.162499 2.691730 3.639878 2.570030 45 H 4.094745 4.608418 3.796235 2.550677 3.053239 46 H 4.261329 7.302311 6.149636 2.621646 3.063677 47 H 4.435080 8.525005 6.747796 3.870365 2.518517 48 H 3.081856 7.766877 5.619695 3.722219 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735955 9.997409 7.251268 5.383580 42 H 11.086562 12.184477 13.837503 11.501677 9.447774 43 H 9.711806 11.111841 13.067892 11.482237 9.190482 44 H 5.969988 7.012857 8.966435 8.252733 6.073693 45 H 4.768287 5.425340 7.242695 6.626230 4.572168 46 H 5.815613 6.862951 8.427187 6.311209 3.969928 47 H 5.433502 7.012978 8.901666 7.516342 5.117795 48 H 6.732506 8.112565 9.909021 8.020449 5.636355 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950427 4.504916 0.000000 45 H 4.540654 7.163325 6.065251 1.773537 0.000000 46 H 3.524338 6.457589 6.095049 4.759628 4.398000 47 H 4.917459 6.927962 6.017022 4.916233 4.842944 48 H 3.562374 5.190799 4.589621 4.422169 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948909082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404966260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000018 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000195 -0.000003144 -0.000002057 2 9 -0.000000482 -0.000001493 -0.000000942 3 9 0.000002256 0.000002964 0.000001399 4 8 0.000000601 0.000000894 0.000000234 5 7 -0.000001890 0.000000933 0.000000773 6 7 -0.000002244 0.000001379 0.000001652 7 7 -0.000003100 0.000002323 0.000002041 8 7 0.000000373 -0.000000949 -0.000000614 9 7 -0.000000003 0.000001725 0.000001113 10 6 -0.000002832 0.000002183 0.000002274 11 6 -0.000002440 0.000001308 0.000001396 12 6 -0.000001519 -0.000000526 0.000000122 13 6 0.000000264 -0.000000063 -0.000000116 14 6 0.000000799 -0.000001405 -0.000000944 15 6 0.000002432 -0.000001044 -0.000001229 16 6 0.000000361 -0.000001650 -0.000001246 17 6 -0.000000379 -0.000002740 -0.000001725 18 6 0.000000006 -0.000001571 -0.000000997 19 6 0.000000104 0.000001089 0.000000832 20 6 -0.000000019 -0.000000847 -0.000000508 21 6 -0.000000780 -0.000001286 -0.000000772 22 6 -0.000000735 -0.000000651 -0.000000259 23 6 -0.000000145 0.000000558 0.000000296 24 6 0.000000726 0.000000958 0.000000375 25 6 0.000000713 0.000000271 0.000000073 26 6 0.000000601 0.000000298 0.000000109 27 6 0.000001303 0.000001465 0.000000615 28 6 0.000001541 0.000001826 0.000000914 29 6 0.000001260 0.000001144 0.000000438 30 6 0.000000569 -0.000000009 -0.000000173 31 6 0.000000171 -0.000000386 -0.000000281 32 1 -0.000003049 0.000003115 0.000002770 33 1 -0.000002264 0.000000798 0.000001151 34 1 0.000000481 0.000000485 0.000000240 35 1 0.000000391 -0.000001968 -0.000001380 36 1 -0.000000746 -0.000003413 -0.000002031 37 1 -0.000001429 -0.000002152 -0.000001092 38 1 -0.000001369 -0.000001006 -0.000000339 39 1 0.000001347 0.000001815 0.000000899 40 1 0.000001322 0.000000635 0.000000110 41 1 0.000001532 0.000002039 0.000000970 42 1 0.000001493 0.000001469 0.000000626 43 1 0.000000237 -0.000000605 -0.000000462 44 1 -0.000001843 -0.000001010 -0.000000251 45 1 -0.000001747 -0.000000651 0.000000010 46 1 0.000002790 -0.000000349 -0.000000900 47 1 0.000002818 -0.000001913 -0.000001918 48 1 0.000002719 -0.000000845 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000047 Search for a local minimum. Step number 54 out of a maximum of 270 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 54 DE= 5.50D-11 DEPred=-8.81D-12 R=-6.24D+00 Trust test=-6.24D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00302 0.00351 0.00471 0.00684 Eigenvalues --- 0.00870 0.00970 0.01467 0.01569 0.01651 Eigenvalues --- 0.01809 0.01906 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02236 0.02242 0.02268 0.02289 0.02436 Eigenvalues --- 0.02486 0.02555 0.03232 0.03555 0.04573 Eigenvalues --- 0.04802 0.04873 0.05139 0.05512 0.05544 Eigenvalues --- 0.05639 0.06014 0.06595 0.06681 0.07240 Eigenvalues --- 0.07619 0.08447 0.08468 0.09443 0.12507 Eigenvalues --- 0.14999 0.15615 0.15758 0.15893 0.15975 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16022 0.16083 0.16119 0.16832 0.18042 Eigenvalues --- 0.19280 0.20171 0.20705 0.22003 0.22122 Eigenvalues --- 0.22686 0.22969 0.23419 0.23650 0.23951 Eigenvalues --- 0.24315 0.24703 0.24907 0.24957 0.25005 Eigenvalues --- 0.25100 0.25696 0.25770 0.25872 0.26852 Eigenvalues --- 0.28076 0.29175 0.30171 0.30364 0.30763 Eigenvalues --- 0.32639 0.33512 0.34392 0.34470 0.34536 Eigenvalues --- 0.34666 0.34717 0.34962 0.35146 0.35303 Eigenvalues --- 0.35360 0.35389 0.35394 0.35433 0.35468 Eigenvalues --- 0.35799 0.35917 0.36037 0.36524 0.37342 Eigenvalues --- 0.40140 0.41160 0.42042 0.42191 0.42308 Eigenvalues --- 0.43117 0.43767 0.45374 0.45978 0.46475 Eigenvalues --- 0.46588 0.46945 0.47021 0.47191 0.47472 Eigenvalues --- 0.47913 0.47967 0.49298 0.49625 0.52192 Eigenvalues --- 0.52529 0.54090 0.54168 0.55852 0.59395 Eigenvalues --- 0.63932 0.67722 1.25894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.27684636D-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= 2.48017971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002147 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 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-0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.980962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702272 2 9 0 -2.021072 10.794849 2.824870 3 9 0 2.456003 9.486250 0.047736 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085110 11.153080 5.099839 6 7 0 2.101567 10.866823 5.939407 7 7 0 2.715601 12.471331 4.466379 8 7 0 -0.528667 7.361637 6.475026 9 7 0 3.815385 4.272240 11.916710 10 6 0 3.051862 11.684265 5.520916 11 6 0 1.469568 12.101885 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201514 7.295687 8.059297 18 6 0 -0.887685 7.036533 7.763088 19 6 0 3.017358 4.743803 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421218 10.051808 22 6 0 0.857899 5.858342 10.892276 23 6 0 2.035991 5.322357 10.351027 24 6 0 2.253842 5.357319 8.966502 25 6 0 1.297090 5.919456 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807273 0.734077 29 6 0 0.385403 10.606023 0.126389 30 6 0 -0.757882 10.929726 0.851249 31 6 0 -0.900401 10.449181 2.143916 32 1 0 4.021024 11.717456 5.999909 33 1 0 0.817804 12.487737 3.456414 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739548 7.102789 8.976853 37 1 0 -0.985796 6.855625 10.483151 38 1 0 0.698119 5.838336 11.965390 39 1 0 3.166900 4.942147 8.552158 40 1 0 1.457183 5.942072 7.062405 41 1 0 1.969915 8.712422 2.474867 42 1 0 0.533518 10.963861 -0.886768 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972773 11.058201 4.869082 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494569 6.482808 3.647960 47 1 0 -2.270153 6.489643 3.598490 48 1 0 -1.344986 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411578 3.866805 5.493762 2.823405 0.000000 6 N 5.907174 5.167366 6.061633 3.048717 1.349074 7 N 7.601608 5.285945 5.338774 4.404495 2.190333 8 N 2.553900 5.228562 7.398128 2.731131 4.344014 9 N 9.345494 12.620231 13.034814 8.925615 10.063304 10 C 7.189296 5.813294 5.928071 3.984779 2.080283 11 C 6.561149 3.982408 5.028213 3.741048 1.345160 12 C 4.052705 3.007086 5.792978 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744770 3.804662 5.649729 2.944305 5.024139 16 C 1.735872 4.198740 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944301 5.868541 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505576 12.144593 7.892484 9.066160 20 C 3.980358 7.582252 9.429883 4.688937 5.977464 21 C 4.701046 8.665371 10.768237 6.001727 6.949243 22 C 6.075625 9.886385 11.546415 6.880402 7.851000 23 C 6.760273 10.151402 11.120801 6.682555 7.904206 24 C 6.290453 9.249934 9.830226 5.534753 7.064550 25 C 4.973134 7.935804 8.914522 4.405280 6.053748 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980754 6.887598 6.546445 4.704045 3.122217 33 H 6.737322 3.365106 4.828221 4.230256 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857636 2.264068 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005775 6.787054 37 H 4.427398 8.674017 11.298853 6.505018 7.192832 38 H 6.777672 10.747564 12.586815 7.899422 8.690918 39 H 7.115920 9.693864 9.668477 5.729898 7.404596 40 H 4.910860 7.321503 7.922400 3.570898 5.580744 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014941 43 H 7.364747 2.559586 4.513732 5.765777 5.374232 44 H 4.113806 2.312377 6.121512 3.364315 2.072953 45 H 3.469328 3.842019 6.736499 2.721301 2.045092 46 H 4.222536 4.647730 5.539689 2.600252 5.139532 47 H 3.519097 4.381248 6.627523 3.931325 5.937970 48 H 4.645656 3.477943 4.927409 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063876 11.132927 7.617551 0.000000 10 C 1.321517 1.358158 5.693472 9.819739 0.000000 11 C 2.203700 1.321466 5.613858 11.222034 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270288 4.339884 2.937316 9.935289 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830600 3.157551 10.329335 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958217 17 C 5.980255 7.992144 2.304926 7.760409 7.300750 18 C 5.189659 7.306777 1.376115 6.856585 6.492210 19 C 8.133343 10.263333 6.471872 1.163200 8.976764 20 C 5.554463 7.784810 2.454832 5.389838 6.772987 21 C 6.440151 8.698786 3.724342 4.831487 7.622082 22 C 7.152796 9.406106 4.867706 3.508833 8.222308 23 C 7.085745 9.284330 5.075383 2.592364 8.052070 24 C 6.288174 8.430510 4.238762 3.509920 7.248389 25 C 5.472128 7.641853 2.858101 4.832864 6.568531 26 C 3.967338 4.235141 4.396091 11.257936 4.550647 27 C 4.298804 4.257278 5.160078 11.410080 4.602544 28 C 5.365823 4.786297 6.515091 12.719896 5.417916 29 C 6.066664 5.267325 7.187959 13.816413 6.113390 30 C 5.836930 5.245073 6.664133 13.699683 6.073653 31 C 4.857158 4.749568 5.331944 12.486022 5.343215 32 H 2.100370 2.150389 6.316533 9.512206 1.081578 33 H 3.231201 2.149868 6.099336 12.167847 3.146228 34 H 3.226171 4.967931 1.880402 8.087028 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120401 36 H 6.843275 8.883933 3.348751 7.721523 8.153150 37 H 6.801995 9.024303 4.065721 5.637403 8.015125 38 H 7.972942 10.212836 5.828340 3.488893 9.013669 39 H 6.562255 8.578221 4.881150 3.491349 7.393093 40 H 5.092104 7.138220 2.510733 5.649224 6.155645 41 H 4.081888 4.318745 4.905997 10.595725 4.390999 42 H 7.004631 5.974122 8.264397 14.814773 6.922387 43 H 6.641725 5.939026 7.426100 14.617255 6.859175 44 H 3.260949 3.970291 4.054735 10.892419 4.124867 45 H 2.521963 4.199696 2.742488 9.135008 3.758381 46 H 5.586613 6.843787 2.960710 9.583034 6.568127 47 H 6.614493 7.835277 3.473845 10.542458 7.681384 48 H 6.030952 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692568 18 C 6.611854 4.330138 4.227555 3.662337 4.346441 19 C 10.264092 8.881978 8.853049 8.890328 9.230018 20 C 7.309190 5.297182 5.226717 4.916640 5.465132 21 C 8.284072 6.321253 6.463224 6.130107 6.765055 22 C 9.153063 7.397248 7.524131 7.324428 7.873303 23 C 9.153333 7.595890 7.556898 7.515572 7.904608 24 C 8.280386 6.770124 6.534343 6.570258 6.832689 25 C 7.315914 5.579841 5.285414 5.210333 5.525037 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550037 3.557784 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211039 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520940 4.803422 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525749 6.466301 6.754303 6.299342 7.053583 38 H 9.985290 8.252222 8.484239 8.258637 8.859307 39 H 8.535083 7.239698 6.881954 7.045994 7.166439 40 H 6.780971 5.113714 4.579148 4.582309 4.737382 41 H 3.848330 3.800557 2.722160 3.875283 3.838666 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878643 5.049175 4.694441 5.099553 5.382007 44 H 2.732445 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206270 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933935 12.645334 9.045847 31 C 4.513291 6.828554 6.574300 11.409049 7.713493 32 H 6.746705 7.906523 7.008229 8.765034 7.076475 33 H 5.678326 7.567047 7.153444 11.179737 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763070 8.638180 13.544646 9.826014 44 H 3.363223 5.083679 4.955434 9.800542 6.064513 45 H 2.555790 3.869161 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170783 8.520714 5.052545 47 H 2.703542 4.533565 4.422011 9.434063 5.597925 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952579 7.852907 6.652483 27 C 8.630677 9.525111 9.274492 8.063499 6.994393 28 C 10.016987 10.909598 10.633865 9.402275 8.360069 29 C 10.782021 11.775740 11.626899 10.449285 9.323771 30 C 10.267609 11.364501 11.379547 10.294636 9.076261 31 C 8.911620 10.034999 10.112536 9.078766 7.825617 32 H 7.833490 8.262556 7.985604 7.237055 6.752420 33 H 9.006935 9.962054 10.018100 9.125028 8.078432 34 H 5.034714 5.924448 5.771272 4.663893 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939963 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575011 7.312911 6.347464 42 H 11.860694 12.842017 12.663807 11.466462 10.364414 43 H 11.002201 12.151957 12.249966 11.210277 9.958387 44 H 7.010180 8.165094 8.485534 7.726575 6.498085 45 H 5.332091 6.430291 6.739187 6.041071 4.859695 46 H 6.416949 7.395893 7.258201 6.091583 4.864237 47 H 6.812173 7.961316 8.093341 7.110853 5.799148 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208413 6.996518 7.068745 33 H 3.021516 3.488311 3.856535 3.849271 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273019 9.075965 10.449139 11.099919 10.460583 38 H 9.977484 10.544071 11.929458 12.766776 12.311227 39 H 8.079422 8.103786 9.386954 10.526624 10.514705 40 H 5.843047 6.072502 7.416221 8.426712 8.268111 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954013 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962752 4.917607 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827504 8.709919 8.492800 5.178801 5.218629 37 H 9.080957 8.294885 9.184155 5.563702 6.814663 38 H 10.967064 9.010700 10.799607 6.946755 8.936828 39 H 9.377415 7.290290 9.403233 4.963148 8.061237 40 H 7.075575 6.407592 7.500514 2.706078 5.604043 41 H 3.371138 5.065886 4.067407 3.174848 4.530690 42 H 3.392059 7.756089 4.611534 6.933902 6.070355 43 H 2.137623 7.874457 3.951329 6.553312 4.571486 44 H 2.793326 5.162499 2.691722 3.639877 2.570028 45 H 4.094748 4.608421 3.796232 2.550676 3.053245 46 H 4.261333 7.302314 6.149650 2.621642 3.063677 47 H 4.435082 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735934 9.997393 7.251291 5.383609 42 H 11.086561 12.184457 13.837487 11.501698 9.447797 43 H 9.711804 11.111821 13.067878 11.482257 9.190503 44 H 5.969971 7.012817 8.966407 8.252761 6.073725 45 H 4.768276 5.425299 7.242667 6.626259 4.572206 46 H 5.815617 6.862954 8.427187 6.311193 3.969908 47 H 5.433513 7.012993 8.901676 7.516323 5.117770 48 H 6.732512 8.112566 9.909020 8.020438 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950430 4.504921 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927968 6.017024 4.916230 4.842946 48 H 3.562377 5.190806 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737925 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947767925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403825081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 854. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000003152 -0.000001973 2 9 -0.000000426 -0.000001533 -0.000000858 3 9 0.000002298 0.000002931 0.000001385 4 8 0.000000720 0.000000759 0.000000471 5 7 -0.000002205 0.000000711 0.000001086 6 7 -0.000002347 0.000001524 0.000001388 7 7 -0.000002725 0.000002355 0.000002209 8 7 0.000000405 -0.000000949 -0.000000778 9 7 -0.000000030 0.000001736 0.000001080 10 6 -0.000002771 0.000002329 0.000002201 11 6 -0.000002429 0.000001059 0.000001379 12 6 -0.000001411 -0.000000298 0.000000069 13 6 0.000000065 -0.000000073 -0.000000132 14 6 0.000000808 -0.000001203 -0.000001088 15 6 0.000002381 -0.000001075 -0.000001275 16 6 0.000000483 -0.000001735 -0.000001131 17 6 -0.000000400 -0.000002744 -0.000001716 18 6 -0.000000001 -0.000001517 -0.000001017 19 6 0.000000201 0.000001048 0.000000945 20 6 -0.000000045 -0.000000845 -0.000000584 21 6 -0.000000807 -0.000001314 -0.000000695 22 6 -0.000000938 -0.000000603 -0.000000196 23 6 -0.000000036 0.000000502 0.000000257 24 6 0.000000779 0.000000974 0.000000332 25 6 0.000000692 0.000000337 0.000000000 26 6 0.000000526 0.000000298 0.000000058 27 6 0.000001248 0.000001441 0.000000691 28 6 0.000001546 0.000001870 0.000000852 29 6 0.000001246 0.000001128 0.000000430 30 6 0.000000524 -0.000000013 -0.000000097 31 6 0.000000205 -0.000000398 -0.000000294 32 1 -0.000003090 0.000003109 0.000002753 33 1 -0.000002319 0.000000865 0.000001049 34 1 0.000000622 0.000000452 0.000000168 35 1 0.000000377 -0.000001963 -0.000001390 36 1 -0.000000792 -0.000003385 -0.000002062 37 1 -0.000001409 -0.000002213 -0.000001087 38 1 -0.000001377 -0.000001039 -0.000000314 39 1 0.000001390 0.000001844 0.000000893 40 1 0.000001354 0.000000666 0.000000133 41 1 0.000001546 0.000002032 0.000000967 42 1 0.000001503 0.000001472 0.000000607 43 1 0.000000241 -0.000000602 -0.000000449 44 1 -0.000001899 -0.000001011 -0.000000225 45 1 -0.000001762 -0.000000706 -0.000000070 46 1 0.000002824 -0.000000355 -0.000000886 47 1 0.000002839 -0.000001882 -0.000001897 48 1 0.000002721 -0.000000835 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000046 Search for a local minimum. Step number 55 out of a maximum of 270 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 55 DE= 2.27D-11 DEPred=-9.98D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00286 0.00307 0.00438 0.00713 Eigenvalues --- 0.00867 0.00964 0.01467 0.01571 0.01652 Eigenvalues --- 0.01809 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02229 Eigenvalues --- 0.02235 0.02242 0.02268 0.02290 0.02438 Eigenvalues --- 0.02486 0.02554 0.03232 0.03556 0.04573 Eigenvalues --- 0.04801 0.04871 0.05135 0.05521 0.05550 Eigenvalues --- 0.05639 0.06009 0.06595 0.06688 0.07329 Eigenvalues --- 0.07674 0.08445 0.08470 0.09438 0.12534 Eigenvalues --- 0.15095 0.15657 0.15767 0.15898 0.15977 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16023 0.16083 0.16126 0.16882 0.17994 Eigenvalues --- 0.19303 0.20180 0.20633 0.22012 0.22133 Eigenvalues --- 0.22665 0.22970 0.23424 0.23651 0.23966 Eigenvalues --- 0.24333 0.24714 0.24908 0.24961 0.25008 Eigenvalues --- 0.25102 0.25673 0.25790 0.25874 0.26897 Eigenvalues --- 0.28112 0.29206 0.30169 0.30399 0.30792 Eigenvalues --- 0.32651 0.33530 0.34407 0.34471 0.34548 Eigenvalues --- 0.34665 0.34728 0.34966 0.35142 0.35304 Eigenvalues --- 0.35361 0.35389 0.35391 0.35433 0.35470 Eigenvalues --- 0.35804 0.35917 0.36050 0.36517 0.37345 Eigenvalues --- 0.40400 0.41170 0.42036 0.42241 0.42311 Eigenvalues --- 0.43129 0.43790 0.45376 0.46035 0.46434 Eigenvalues --- 0.46545 0.46938 0.47024 0.47218 0.47471 Eigenvalues --- 0.47925 0.47975 0.49306 0.49726 0.52246 Eigenvalues --- 0.52539 0.54075 0.54184 0.55888 0.59413 Eigenvalues --- 0.64036 0.67738 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.04862902D-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= 2.59179560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 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R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.831804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980896 6.702270 2 9 0 -2.021068 10.794864 2.824877 3 9 0 2.455979 9.486224 0.047719 4 8 0 1.048788 8.394541 4.499216 5 7 0 1.085123 11.153075 5.099841 6 7 0 2.101567 10.866818 5.939423 7 7 0 2.715637 12.471297 4.466378 8 7 0 -0.528668 7.361647 6.475029 9 7 0 3.815393 4.272262 11.916715 10 6 0 3.051877 11.684243 5.520931 11 6 0 1.469602 12.101862 4.227239 12 6 0 -0.145198 10.402458 5.142132 13 6 0 -0.085433 9.167050 4.200851 14 6 0 -1.387759 8.319445 4.369449 15 6 0 -1.374627 7.097065 3.444434 16 6 0 -1.518758 7.871982 5.797060 17 6 0 -2.201520 7.295675 8.059293 18 6 0 -0.887688 7.036532 7.763088 19 6 0 3.017365 4.743821 11.213993 20 6 0 0.112753 6.453842 8.663789 21 6 0 -0.089421 6.421169 10.051804 22 6 0 0.857874 5.858297 10.892272 23 6 0 2.035996 5.322370 10.351029 24 6 0 2.253872 5.357384 8.966510 25 6 0 1.297117 5.919515 8.134992 26 6 0 0.058478 9.646033 2.765251 27 6 0 1.199040 9.328115 2.028185 28 6 0 1.343957 9.807258 0.734066 29 6 0 0.385388 10.606013 0.126382 30 6 0 -0.757889 10.929728 0.851249 31 6 0 -0.900403 10.449187 2.143918 32 1 0 4.021034 11.717430 5.999934 33 1 0 0.817851 12.487711 3.456393 34 1 0 0.858015 7.949092 5.349003 35 1 0 -2.243732 8.952927 4.122449 36 1 0 -2.739558 7.102771 8.976845 37 1 0 -0.985847 6.855528 10.483145 38 1 0 0.698073 5.838249 11.965382 39 1 0 3.166953 4.942258 8.552171 40 1 0 1.457232 5.942171 7.062417 41 1 0 1.969901 8.712408 2.474856 42 1 0 0.533500 10.963847 -0.886777 43 1 0 -1.539965 11.550727 0.427234 44 1 0 -0.972762 11.058214 4.869079 45 1 0 -0.281766 10.076408 6.174458 46 1 0 -0.494581 6.482817 3.647956 47 1 0 -2.270165 6.489656 3.598497 48 1 0 -1.345003 7.410134 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889060 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624300 4.241341 4.794558 0.000000 5 N 5.411594 3.866807 5.493776 2.823399 0.000000 6 N 5.907181 5.167369 6.061669 3.048720 1.349074 7 N 7.601625 5.285956 5.338786 4.404475 2.190333 8 N 2.553900 5.228560 7.398125 2.731130 4.344006 9 N 9.345496 12.620227 13.034818 8.925614 10.063287 10 C 7.189305 5.813301 5.928105 3.984772 2.080283 11 C 6.561171 3.982416 5.028210 3.741027 1.345160 12 C 4.052724 3.007081 5.792983 2.422947 1.441841 13 C 4.016833 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900258 2.441155 3.831198 15 C 3.744759 3.804662 5.649716 2.944308 5.024138 16 C 1.735873 4.198741 7.173510 2.923997 4.246396 17 C 1.715255 6.298888 9.522401 4.944306 5.868554 18 C 2.542001 6.308370 8.758312 4.030756 5.284960 19 C 8.184975 11.505572 12.144596 7.892483 9.066144 20 C 3.980358 7.582252 9.429884 4.688939 5.977460 21 C 4.701045 8.665388 10.768256 6.001746 6.949276 22 C 6.075625 9.886398 11.546434 6.880418 7.851024 23 C 6.760275 10.151400 11.120803 6.682555 7.904193 24 C 6.290457 9.249917 9.830209 5.534733 7.064499 25 C 4.973137 7.935786 8.914503 4.405257 6.053696 26 C 5.253770 2.376527 3.627470 2.356603 2.962344 27 C 6.423371 3.627006 2.350987 2.645775 3.574706 28 C 7.601942 4.082923 1.345633 4.032275 4.575828 29 C 7.846448 3.620577 2.355306 4.944935 5.052148 30 C 6.923785 2.347130 3.613629 4.795718 4.636498 31 C 5.591260 1.356130 4.072672 3.683523 3.629773 32 H 7.980758 6.887606 6.546491 4.704040 3.122217 33 H 6.737351 3.365116 4.828193 4.230231 2.133919 34 H 4.084740 4.770613 5.746292 0.978242 3.221672 35 H 2.857638 2.264068 6.243006 3.360719 4.108190 36 H 2.451635 7.210720 10.602064 6.005780 6.787070 37 H 4.427396 8.674048 11.298887 6.505053 7.192899 38 H 6.777670 10.747585 12.586844 7.899447 8.690963 39 H 7.115924 9.693836 9.668444 5.729863 7.404515 40 H 4.910866 7.321472 7.922360 3.570847 5.580654 41 H 6.562427 4.515194 2.593464 2.246669 3.691915 42 H 8.885290 4.508963 2.598573 5.989638 6.014955 43 H 7.364751 2.559587 4.513733 5.765777 5.374241 44 H 4.113832 2.312371 6.121514 3.364315 2.072954 45 H 3.469344 3.842010 6.736505 2.721302 2.045091 46 H 4.222528 4.647728 5.539672 2.600254 5.139528 47 H 3.519079 4.381250 6.627509 3.931326 5.937968 48 H 4.645646 3.477942 4.927397 3.334120 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414888 6.377202 0.000000 9 N 9.063851 11.132887 7.617553 0.000000 10 C 1.321517 1.358158 5.693456 9.819699 0.000000 11 C 2.203699 1.321466 5.613847 11.222006 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270293 4.339879 2.937315 9.935288 4.233389 14 C 4.596665 5.838247 2.467565 10.020664 5.688422 15 C 5.702625 6.830593 3.157556 10.329345 6.704325 16 C 4.700645 6.391753 1.303979 8.880390 5.958211 17 C 5.980257 7.992155 2.304925 7.760411 7.300753 18 C 5.189653 7.306772 1.376115 6.856587 6.492200 19 C 8.133318 10.263296 6.471874 1.163200 8.976726 20 C 5.554449 7.784795 2.454832 5.389839 6.772969 21 C 6.440179 8.698815 3.724347 4.831487 7.622107 22 C 7.152815 9.406124 4.867710 3.508834 8.222324 23 C 7.085723 9.284298 5.075385 2.592364 8.052037 24 C 6.288109 8.430431 4.238759 3.509921 7.248308 25 C 5.472062 7.641778 2.858096 4.832865 6.568454 26 C 3.967354 4.235143 4.396090 11.257936 4.550660 27 C 4.298830 4.257281 5.160076 11.410082 4.602566 28 C 5.365853 4.786310 6.515089 12.719898 5.417946 29 C 6.066691 5.267343 7.187957 13.816414 6.113419 30 C 5.836948 5.245091 6.664131 13.699683 6.073676 31 C 4.857171 4.749579 5.331943 12.486020 5.343229 32 H 2.100370 2.150389 6.316514 9.512156 1.081578 33 H 3.231201 2.149868 6.099328 12.167823 3.146228 34 H 3.226165 4.967909 1.880403 8.087027 4.335198 35 H 5.083897 6.090366 3.317868 10.925759 6.120402 36 H 6.843280 8.883948 3.348752 7.721528 8.153156 37 H 6.802057 9.024374 4.065730 5.637402 8.015190 38 H 7.972984 10.212882 5.828346 3.488893 9.013711 39 H 6.562157 8.578101 4.881145 3.491350 7.392971 40 H 5.091997 7.138101 2.510724 5.649224 6.155523 41 H 4.081917 4.318742 4.905995 10.595728 4.391019 42 H 7.004659 5.974143 8.264395 14.814774 6.922420 43 H 6.641741 5.939047 7.426098 14.617253 6.859197 44 H 3.260946 3.970297 4.054739 10.892417 4.124869 45 H 2.521957 4.199696 2.742486 9.135007 3.758378 46 H 5.586616 6.843771 2.960717 9.583048 6.568122 47 H 6.614494 7.835271 3.473847 10.542467 7.681381 48 H 6.030961 6.810601 4.158692 11.273453 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321439 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809511 3.913988 2.553238 1.532983 0.000000 16 C 5.411702 2.952780 2.505894 1.501818 2.481154 17 C 7.159694 4.731849 4.781991 3.914749 4.692560 18 C 6.611854 4.330146 4.227559 3.662338 4.346441 19 C 10.264068 8.881976 8.853049 8.890331 9.230028 20 C 7.309183 5.297186 5.226718 4.916641 5.465135 21 C 8.284105 6.321287 6.463244 6.130113 6.765052 22 C 9.153086 7.397275 7.524147 7.324434 7.873303 23 C 9.153313 7.595889 7.556899 7.515574 7.904616 24 C 8.280324 6.770095 6.534325 6.570255 6.832703 25 C 7.315853 5.579809 5.285394 5.210330 5.525050 26 C 3.187440 2.502643 1.520224 2.534736 3.002052 27 C 3.550030 3.557788 2.529089 3.631868 3.688781 28 C 4.181298 4.690724 3.804159 4.784545 4.699142 29 C 4.497789 5.047841 4.346676 5.135764 5.140023 30 C 4.211048 4.366357 3.844355 4.425839 4.668434 31 C 3.562090 3.092217 2.557152 3.118703 3.626700 32 H 3.130502 4.452243 5.157927 6.592407 7.549272 33 H 1.080677 2.849115 3.520928 4.803419 5.819465 34 H 4.344870 2.658616 1.921397 2.477940 3.055818 35 H 4.869869 2.746769 2.170311 1.093160 2.158535 36 H 8.078781 5.685391 5.840869 4.953358 5.698302 37 H 8.525821 6.466361 6.754339 6.299354 7.053577 38 H 9.985338 8.252264 8.484264 8.258645 8.859304 39 H 8.534985 7.239648 6.881923 7.045988 7.166458 40 H 6.780869 5.113653 4.579107 4.582301 4.737405 41 H 3.848318 3.800563 2.722161 3.875279 3.838656 42 H 5.322078 6.092907 5.430977 6.189669 6.111655 43 H 4.878655 5.049174 4.694440 5.099550 5.382001 44 H 2.732453 1.090612 2.193259 2.814731 4.228689 45 H 3.310803 1.091172 2.181881 2.751036 4.186151 46 H 5.980573 4.209301 2.770957 2.165992 1.092338 47 H 6.773332 4.712570 3.507752 2.172817 1.093009 48 H 5.769067 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726899 6.610663 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032462 2.500824 3.717028 1.403042 22 C 5.971975 4.410410 3.771872 2.451319 2.424050 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942726 3.759942 2.451644 2.424511 25 C 4.148157 3.760321 2.481817 3.717762 1.402801 26 C 3.850558 6.217608 5.716914 10.206269 6.707144 27 C 4.869412 7.215877 6.518811 10.425983 7.312503 28 C 6.129791 8.516890 7.878091 11.758723 8.697227 29 C 6.577028 8.976721 8.525327 12.815137 9.497482 30 C 5.864280 8.200385 7.933936 12.645333 9.045847 31 C 4.513291 6.828558 6.574302 11.409048 7.713494 32 H 6.746697 7.906520 7.008215 8.764986 7.076450 33 H 5.678329 7.567069 7.153450 11.179717 8.001357 34 H 2.419866 4.139249 3.115775 7.023864 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824579 2.747117 2.727839 4.584665 2.162945 38 H 6.862842 5.078313 4.648633 2.672354 3.409116 39 H 6.174933 5.882347 4.631279 2.673397 3.409616 40 H 3.765875 4.026438 2.680899 4.594088 2.152632 41 H 4.890205 7.112934 6.240175 9.655019 6.844926 42 H 7.644937 10.048283 9.605402 13.830652 10.570264 43 H 6.509121 8.763073 8.638182 13.544645 9.826014 44 H 3.363233 5.083701 4.955447 9.800542 6.064521 45 H 2.555792 3.869178 3.483064 8.044729 4.413094 46 H 2.756333 4.799404 4.170785 8.520727 5.052551 47 H 2.703539 4.533550 4.422006 9.434071 5.597925 48 H 3.435153 5.727324 5.397953 10.191636 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969660 9.001913 8.952579 7.852890 6.652464 27 C 8.630697 9.525128 9.274493 8.063481 6.994373 28 C 10.017006 10.909616 10.633867 9.402258 8.360050 29 C 10.782039 11.775757 11.626900 10.449268 9.323752 30 C 10.267627 11.364517 11.379547 10.294619 9.076244 31 C 8.911638 10.035014 10.112536 9.078749 7.825599 32 H 7.833510 8.262566 7.985562 7.236962 6.752333 33 H 9.006971 9.962080 10.018084 9.124972 8.078378 34 H 5.034732 5.924463 5.771272 4.663875 3.474727 35 H 6.797654 8.063944 8.384046 7.524713 6.151398 36 H 2.939956 4.261348 5.278648 5.289690 4.289937 37 H 1.085496 2.135687 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179287 8.957424 8.575012 7.312893 6.347443 42 H 11.860713 12.842034 12.663808 11.466445 10.364396 43 H 11.002218 12.151972 12.249965 11.210260 9.958369 44 H 7.010216 8.165122 8.485536 7.726550 6.498059 45 H 5.332128 6.430320 6.739188 6.041043 4.859663 46 H 6.416949 7.395896 7.258213 6.091602 4.864256 47 H 6.812159 7.961306 8.093347 7.110873 5.799168 48 H 7.819360 8.911871 8.890895 7.766411 6.490083 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518669 5.426533 6.208451 6.996555 7.068772 33 H 3.021499 3.488285 3.856511 3.849257 3.420094 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760897 4.047146 5.008247 5.060981 4.100759 36 H 7.271938 8.291477 9.588157 10.018418 9.197713 37 H 8.273053 9.075999 10.449174 11.099953 10.460616 38 H 9.977510 10.544098 11.929487 12.766803 12.311252 39 H 8.079391 8.103753 9.386921 10.526592 10.514674 40 H 5.843008 6.072460 7.416182 8.426675 8.268077 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954012 4.025623 45 H 3.453068 4.465905 5.684477 6.107765 5.412153 46 H 3.330312 3.686154 4.787785 5.493321 5.259840 47 H 4.009937 4.749538 5.680962 6.004327 5.435861 48 H 2.665374 3.207371 3.967850 4.285561 3.888861 31 32 33 34 35 31 C 0.000000 32 H 6.379487 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962738 4.917586 0.000000 35 H 2.820978 7.100333 4.723518 3.483239 0.000000 36 H 7.827509 8.709919 8.492829 5.178806 5.218628 37 H 9.080991 8.294946 9.184229 5.563733 6.814676 38 H 10.967089 9.010739 10.799657 6.946777 8.936835 39 H 9.377385 7.290152 9.403143 4.963117 8.061229 40 H 7.075540 6.407462 7.500421 2.706027 5.604034 41 H 3.371138 5.065914 4.067376 3.174849 4.530687 42 H 3.392059 7.756131 4.611522 6.933902 6.070351 43 H 2.137623 7.874483 3.951334 6.553311 4.571485 44 H 2.793323 5.162499 2.691735 3.639878 2.570031 45 H 4.094744 4.608416 3.796237 2.550676 3.053238 46 H 4.261327 7.302311 6.149628 2.621648 3.063677 47 H 4.435080 8.525005 6.747792 3.870366 2.518517 48 H 3.081855 7.766881 5.619689 3.722222 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324988 0.000000 38 H 4.727332 2.463223 0.000000 39 H 6.303573 4.963367 4.306760 0.000000 40 H 4.756582 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735969 9.997421 7.251256 5.383564 42 H 11.086562 12.184491 13.837515 11.501667 9.447761 43 H 9.711807 11.111853 13.067903 11.482227 9.190471 44 H 5.969996 7.012880 8.966451 8.252716 6.073673 45 H 4.768295 5.425365 7.242712 6.626211 4.572144 46 H 5.815611 6.862949 8.427187 6.311218 3.969939 47 H 5.433495 7.012967 8.901659 7.516353 5.117809 48 H 6.732503 8.112564 9.909021 8.020456 5.636362 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950429 4.504917 0.000000 45 H 4.540656 7.163326 6.065251 1.773537 0.000000 46 H 3.524331 6.457583 6.095046 4.759628 4.398000 47 H 4.917454 6.927958 6.017021 4.916234 4.842943 48 H 3.562371 5.190794 4.589619 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947261345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403318608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000030 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3606 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2837 2431. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000122 -0.000003165 -0.000002069 2 9 -0.000000461 -0.000001496 -0.000000981 3 9 0.000002276 0.000002967 0.000001377 4 8 0.000000591 0.000000901 0.000000123 5 7 -0.000001982 0.000000923 0.000000712 6 7 -0.000002167 0.000001421 0.000001715 7 7 -0.000003061 0.000002335 0.000002171 8 7 0.000000340 -0.000000898 -0.000000683 9 7 -0.000000052 0.000001766 0.000001069 10 6 -0.000002808 0.000002173 0.000002150 11 6 -0.000002360 0.000001321 0.000001453 12 6 -0.000001595 -0.000000689 0.000000102 13 6 0.000000333 0.000000002 -0.000000134 14 6 0.000000757 -0.000001510 -0.000000864 15 6 0.000002474 -0.000000981 -0.000001167 16 6 0.000000395 -0.000001620 -0.000001306 17 6 -0.000000531 -0.000002697 -0.000001727 18 6 0.000000030 -0.000001583 -0.000000995 19 6 0.000000051 0.000001105 0.000000776 20 6 0.000000026 -0.000000886 -0.000000406 21 6 -0.000000785 -0.000001268 -0.000000798 22 6 -0.000000534 -0.000000741 -0.000000322 23 6 -0.000000210 0.000000592 0.000000326 24 6 0.000000726 0.000000943 0.000000506 25 6 0.000000743 0.000000237 0.000000092 26 6 0.000000574 0.000000308 0.000000154 27 6 0.000001361 0.000001474 0.000000566 28 6 0.000001486 0.000001821 0.000001001 29 6 0.000001273 0.000001155 0.000000419 30 6 0.000000613 -0.000000020 -0.000000211 31 6 0.000000108 -0.000000364 -0.000000218 32 1 -0.000003090 0.000003122 0.000002740 33 1 -0.000002305 0.000000799 0.000001124 34 1 0.000000448 0.000000468 0.000000316 35 1 0.000000385 -0.000001959 -0.000001378 36 1 -0.000000714 -0.000003431 -0.000002014 37 1 -0.000001438 -0.000002126 -0.000001091 38 1 -0.000001367 -0.000000992 -0.000000353 39 1 0.000001320 0.000001810 0.000000905 40 1 0.000001307 0.000000633 0.000000076 41 1 0.000001532 0.000002038 0.000000969 42 1 0.000001483 0.000001469 0.000000639 43 1 0.000000235 -0.000000607 -0.000000468 44 1 -0.000001840 -0.000000980 -0.000000301 45 1 -0.000001743 -0.000000629 0.000000054 46 1 0.000002772 -0.000000354 -0.000000910 47 1 0.000002804 -0.000001936 -0.000001931 48 1 0.000002718 -0.000000851 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000070 Search for a local minimum. Step number 56 out of a maximum of 270 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 56 DE= -2.00D-11 DEPred=-1.83D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00302 0.00352 0.00473 0.00680 Eigenvalues --- 0.00871 0.00971 0.01466 0.01574 0.01650 Eigenvalues --- 0.01809 0.01907 0.02043 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02236 0.02242 0.02271 0.02290 0.02436 Eigenvalues --- 0.02487 0.02559 0.03233 0.03555 0.04575 Eigenvalues --- 0.04803 0.04874 0.05141 0.05515 0.05544 Eigenvalues --- 0.05640 0.06017 0.06601 0.06681 0.07236 Eigenvalues --- 0.07622 0.08448 0.08469 0.09445 0.12503 Eigenvalues --- 0.14960 0.15598 0.15762 0.15893 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16022 0.16085 0.16120 0.16828 0.18044 Eigenvalues --- 0.19286 0.20173 0.20725 0.22000 0.22108 Eigenvalues --- 0.22680 0.22968 0.23422 0.23656 0.23953 Eigenvalues --- 0.24314 0.24703 0.24907 0.24956 0.25007 Eigenvalues --- 0.25101 0.25704 0.25773 0.25872 0.26867 Eigenvalues --- 0.28124 0.29189 0.30169 0.30364 0.30757 Eigenvalues --- 0.32652 0.33520 0.34391 0.34471 0.34535 Eigenvalues --- 0.34666 0.34713 0.34963 0.35146 0.35304 Eigenvalues --- 0.35360 0.35389 0.35394 0.35433 0.35469 Eigenvalues --- 0.35800 0.35917 0.36040 0.36528 0.37343 Eigenvalues --- 0.40224 0.41195 0.42074 0.42177 0.42307 Eigenvalues --- 0.43103 0.43766 0.45375 0.45939 0.46473 Eigenvalues --- 0.46598 0.46948 0.47012 0.47200 0.47467 Eigenvalues --- 0.47916 0.47973 0.49305 0.49641 0.52157 Eigenvalues --- 0.52552 0.54095 0.54177 0.55842 0.59394 Eigenvalues --- 0.63921 0.67709 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.43897643D-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= 2.45867600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003539 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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0.00000 -1.06305 D48 -0.03595 -0.00000 0.00000 -0.00001 -0.00001 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00001 -0.00001 2.03922 D51 -1.06256 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00001 -0.00001 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10195 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00001 0.00001 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09113 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33855 -0.00000 0.00000 -0.00002 -0.00002 2.33853 D64 -0.80427 -0.00000 0.00000 -0.00001 -0.00001 -0.80428 D65 -1.81028 -0.00000 0.00000 -0.00002 -0.00002 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D84 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.781617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021072 10.794849 2.824870 3 9 0 2.456003 9.486251 0.047736 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085110 11.153079 5.099839 6 7 0 2.101567 10.866822 5.939407 7 7 0 2.715600 12.471332 4.466380 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815385 4.272241 11.916710 10 6 0 3.051862 11.684265 5.520916 11 6 0 1.469567 12.101886 4.227249 12 6 0 -0.145204 10.402451 5.142134 13 6 0 -0.085432 9.167044 4.200852 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295685 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017358 4.743803 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421222 10.051808 22 6 0 0.857900 5.858346 10.892276 23 6 0 2.035991 5.322357 10.351027 24 6 0 2.253841 5.357316 8.966502 25 6 0 1.297089 5.919453 8.134984 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807274 0.734077 29 6 0 0.385403 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021024 11.717456 5.999909 33 1 0 0.817803 12.487738 3.456416 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739548 7.102787 8.976852 37 1 0 -0.985794 6.855630 10.483151 38 1 0 0.698122 5.838342 11.965390 39 1 0 3.166897 4.942142 8.552158 40 1 0 1.457181 5.942067 7.062405 41 1 0 1.969915 8.712422 2.474867 42 1 0 0.533518 10.963862 -0.886767 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972773 11.058200 4.869082 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494569 6.482807 3.647959 47 1 0 -2.270152 6.489642 3.598489 48 1 0 -1.344985 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866805 5.493762 2.823405 0.000000 6 N 5.907175 5.167366 6.061633 3.048717 1.349074 7 N 7.601609 5.285945 5.338775 4.404496 2.190333 8 N 2.553900 5.228561 7.398128 2.731131 4.344013 9 N 9.345494 12.620230 13.034814 8.925614 10.063303 10 C 7.189297 5.813294 5.928071 3.984780 2.080283 11 C 6.561150 3.982408 5.028213 3.741049 1.345160 12 C 4.052706 3.007086 5.792978 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649729 2.944304 5.024139 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868541 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505575 12.144593 7.892483 9.066159 20 C 3.980358 7.582252 9.429883 4.688937 5.977464 21 C 4.701046 8.665370 10.768236 6.001725 6.949240 22 C 6.075625 9.886384 11.546414 6.880401 7.850997 23 C 6.760273 10.151402 11.120801 6.682555 7.904205 24 C 6.290453 9.249934 9.830227 5.534754 7.064551 25 C 4.973134 7.935804 8.914523 4.405281 6.053750 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082923 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980755 6.887598 6.546445 4.704045 3.122217 33 H 6.737322 3.365105 4.828222 4.230257 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427398 8.674014 11.298851 6.505016 7.192827 38 H 6.777672 10.747562 12.586813 7.899421 8.690914 39 H 7.115919 9.693866 9.668479 5.729899 7.404599 40 H 4.910859 7.321505 7.922403 3.570900 5.580748 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014941 43 H 7.364747 2.559586 4.513732 5.765777 5.374232 44 H 4.113807 2.312377 6.121512 3.364315 2.072953 45 H 3.469329 3.842018 6.736499 2.721301 2.045092 46 H 4.222535 4.647730 5.539689 2.600252 5.139532 47 H 3.519097 4.381248 6.627522 3.931325 5.937970 48 H 4.645656 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063875 11.132926 7.617552 0.000000 10 C 1.321517 1.358158 5.693472 9.819738 0.000000 11 C 2.203700 1.321466 5.613858 11.222033 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465221 13 C 3.270288 4.339885 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688425 15 C 5.702622 6.830600 3.157551 10.329336 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958218 17 C 5.980256 7.992145 2.304926 7.760409 7.300751 18 C 5.189659 7.306777 1.376115 6.856585 6.492210 19 C 8.133342 10.263332 6.471872 1.163200 8.976763 20 C 5.554462 7.784810 2.454832 5.389838 6.772987 21 C 6.440148 8.698783 3.724341 4.831487 7.622079 22 C 7.152793 9.406103 4.867705 3.508833 8.222306 23 C 7.085745 9.284329 5.075383 2.592364 8.052070 24 C 6.288175 8.430512 4.238762 3.509920 7.248392 25 C 5.472130 7.641855 2.858101 4.832864 6.568534 26 C 3.967338 4.235141 4.396091 11.257936 4.550647 27 C 4.298803 4.257278 5.160078 11.410080 4.602544 28 C 5.365822 4.786298 6.515091 12.719896 5.417915 29 C 6.066664 5.267325 7.187959 13.816413 6.113389 30 C 5.836929 5.245073 6.664132 13.699683 6.073653 31 C 4.857158 4.749568 5.331943 12.486021 5.343214 32 H 2.100370 2.150389 6.316533 9.512206 1.081578 33 H 3.231201 2.149868 6.099336 12.167846 3.146228 34 H 3.226171 4.967932 1.880402 8.087027 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843276 8.883934 3.348751 7.721523 8.153151 37 H 6.801990 9.024298 4.065720 5.637403 8.015120 38 H 7.972938 10.212832 5.828340 3.488893 9.013665 39 H 6.562258 8.578225 4.881150 3.491349 7.393097 40 H 5.092108 7.138225 2.510733 5.649224 6.155650 41 H 4.081888 4.318746 4.905997 10.595725 4.390999 42 H 7.004630 5.974122 8.264397 14.814773 6.922387 43 H 6.641725 5.939026 7.426099 14.617254 6.859175 44 H 3.260949 3.970291 4.054734 10.892418 4.124867 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843787 2.960710 9.583035 6.568128 47 H 6.614494 7.835277 3.473846 10.542459 7.681384 48 H 6.030951 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692568 18 C 6.611853 4.330137 4.227555 3.662337 4.346442 19 C 10.264092 8.881978 8.853049 8.890329 9.230019 20 C 7.309190 5.297181 5.226716 4.916640 5.465132 21 C 8.284069 6.321250 6.463223 6.130106 6.765055 22 C 9.153061 7.397246 7.524129 7.324428 7.873303 23 C 9.153333 7.595889 7.556898 7.515572 7.904608 24 C 8.280388 6.770125 6.534343 6.570258 6.832689 25 C 7.315916 5.579842 5.285415 5.210334 5.525036 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550038 3.557783 2.529089 3.631872 3.688790 28 C 4.181300 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211039 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685373 5.840862 4.953359 5.698311 37 H 8.525744 6.466297 6.754301 6.299341 7.053584 38 H 9.985286 8.252219 8.484237 8.258636 8.859307 39 H 8.535086 7.239700 6.881955 7.045995 7.166439 40 H 6.780975 5.113717 4.579150 4.582310 4.737382 41 H 3.848331 3.800557 2.722160 3.875283 3.838665 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878643 5.049175 4.694441 5.099553 5.382007 44 H 2.732445 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751040 4.186153 46 H 5.980590 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815136 9.497482 30 C 5.864281 8.200382 7.933935 12.645334 9.045846 31 C 4.513291 6.828554 6.574300 11.409049 7.713492 32 H 6.746706 7.906524 7.008229 8.765034 7.076475 33 H 5.678326 7.567047 7.153444 11.179737 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763070 8.638180 13.544646 9.826013 44 H 3.363223 5.083679 4.955434 9.800541 6.064512 45 H 2.555791 3.869161 3.483055 8.044729 4.413088 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703542 4.533565 4.422011 9.434064 5.597926 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001896 8.952578 7.852908 6.652484 27 C 8.630676 9.525110 9.274492 8.063500 6.994394 28 C 10.016986 10.909597 10.633865 9.402276 8.360070 29 C 10.782019 11.775739 11.626899 10.449286 9.323771 30 C 10.267608 11.364500 11.379546 10.294637 9.076262 31 C 8.911618 10.034998 10.112535 9.078766 7.825617 32 H 7.833487 8.262553 7.985604 7.237057 6.752423 33 H 9.006932 9.962051 10.018100 9.125030 8.078433 34 H 5.034713 5.924447 5.771271 4.663893 3.474750 35 H 6.797647 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957405 8.575011 7.312912 6.347465 42 H 11.860693 12.842016 12.663807 11.466463 10.364415 43 H 11.002199 12.151956 12.249965 11.210278 9.958387 44 H 7.010177 8.165092 8.485533 7.726575 6.498086 45 H 5.332088 6.430288 6.739186 6.041072 4.859696 46 H 6.416949 7.395894 7.258201 6.091583 4.864237 47 H 6.812174 7.961317 8.093342 7.110853 5.799148 48 H 7.819360 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208412 6.996518 7.068745 33 H 3.021517 3.488312 3.856536 3.849272 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273017 9.075963 10.449137 11.099917 10.460580 38 H 9.977483 10.544069 11.929457 12.766774 12.311225 39 H 8.079424 8.103788 9.386956 10.526626 10.514706 40 H 5.843049 6.072504 7.416223 8.426714 8.268113 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972484 4.902081 4.954012 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330320 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962753 4.917607 0.000000 35 H 2.820978 7.100334 4.723513 3.483238 0.000000 36 H 7.827504 8.709920 8.492801 5.178801 5.218629 37 H 9.080954 8.294880 9.184150 5.563700 6.814662 38 H 10.967062 9.010695 10.799604 6.946754 8.936827 39 H 9.377417 7.290294 9.403236 4.963149 8.061238 40 H 7.075577 6.407598 7.500518 2.706080 5.604044 41 H 3.371138 5.065886 4.067408 3.174848 4.530690 42 H 3.392059 7.756089 4.611535 6.933902 6.070354 43 H 2.137623 7.874457 3.951329 6.553312 4.571486 44 H 2.793326 5.162499 2.691722 3.639877 2.570028 45 H 4.094748 4.608421 3.796231 2.550676 3.053245 46 H 4.261334 7.302315 6.149651 2.621642 3.063677 47 H 4.435081 8.525008 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325012 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735932 9.997391 7.251293 5.383611 42 H 11.086561 12.184454 13.837485 11.501700 9.447799 43 H 9.711804 11.111818 13.067876 11.482258 9.190505 44 H 5.969972 7.012813 8.966404 8.252762 6.073727 45 H 4.768277 5.425295 7.242664 6.626261 4.572208 46 H 5.815617 6.862955 8.427188 6.311192 3.969907 47 H 5.433513 7.012995 8.901678 7.516322 5.117769 48 H 6.732512 8.112566 9.909021 8.020438 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.398000 47 H 4.917464 6.927967 6.017024 4.916230 4.842947 48 H 3.562377 5.190805 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947723640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403780793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000032 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000300 -0.000003153 -0.000001946 2 9 -0.000000412 -0.000001536 -0.000000870 3 9 0.000002330 0.000002924 0.000001370 4 8 0.000000768 0.000000744 0.000000466 5 7 -0.000002273 0.000000733 0.000001120 6 7 -0.000002310 0.000001487 0.000001451 7 7 -0.000002682 0.000002296 0.000002328 8 7 0.000000414 -0.000000930 -0.000000868 9 7 -0.000000002 0.000001718 0.000001106 10 6 -0.000002759 0.000002423 0.000002070 11 6 -0.000002417 0.000001058 0.000001321 12 6 -0.000001413 -0.000000308 0.000000047 13 6 -0.000000009 -0.000000086 -0.000000143 14 6 0.000000838 -0.000001187 -0.000001075 15 6 0.000002357 -0.000001064 -0.000001270 16 6 0.000000482 -0.000001758 -0.000001135 17 6 -0.000000452 -0.000002721 -0.000001743 18 6 -0.000000008 -0.000001543 -0.000000925 19 6 0.000000043 0.000001146 0.000000807 20 6 -0.000000033 -0.000000839 -0.000000603 21 6 -0.000000825 -0.000001323 -0.000000653 22 6 -0.000000870 -0.000000632 -0.000000227 23 6 0.000000061 0.000000442 0.000000321 24 6 0.000000780 0.000000962 0.000000440 25 6 0.000000724 0.000000343 -0.000000021 26 6 0.000000534 0.000000288 0.000000044 27 6 0.000001269 0.000001432 0.000000688 28 6 0.000001487 0.000001893 0.000000878 29 6 0.000001269 0.000001123 0.000000424 30 6 0.000000529 -0.000000021 -0.000000081 31 6 0.000000169 -0.000000380 -0.000000305 32 1 -0.000003112 0.000003094 0.000002758 33 1 -0.000002339 0.000000883 0.000001041 34 1 0.000000611 0.000000453 0.000000172 35 1 0.000000388 -0.000001959 -0.000001389 36 1 -0.000000795 -0.000003376 -0.000002065 37 1 -0.000001402 -0.000002209 -0.000001086 38 1 -0.000001387 -0.000001021 -0.000000328 39 1 0.000001363 0.000001843 0.000000878 40 1 0.000001349 0.000000652 0.000000127 41 1 0.000001545 0.000002033 0.000000967 42 1 0.000001500 0.000001473 0.000000609 43 1 0.000000239 -0.000000603 -0.000000449 44 1 -0.000001901 -0.000001005 -0.000000221 45 1 -0.000001753 -0.000000711 -0.000000061 46 1 0.000002835 -0.000000359 -0.000000883 47 1 0.000002846 -0.000001881 -0.000001900 48 1 0.000002722 -0.000000839 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000038 Search for a local minimum. Step number 57 out of a maximum of 270 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 57 DE= -1.36D-11 DEPred=-2.78D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00309 0.00445 0.00706 Eigenvalues --- 0.00868 0.00966 0.01472 0.01571 0.01652 Eigenvalues --- 0.01809 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02229 Eigenvalues --- 0.02236 0.02242 0.02270 0.02292 0.02438 Eigenvalues --- 0.02487 0.02557 0.03234 0.03556 0.04575 Eigenvalues --- 0.04802 0.04872 0.05137 0.05521 0.05549 Eigenvalues --- 0.05640 0.06013 0.06600 0.06685 0.07315 Eigenvalues --- 0.07656 0.08445 0.08460 0.09439 0.12532 Eigenvalues --- 0.15078 0.15647 0.15761 0.15897 0.15978 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16023 0.16083 0.16121 0.16893 0.18005 Eigenvalues --- 0.19299 0.20175 0.20668 0.22009 0.22126 Eigenvalues --- 0.22666 0.22970 0.23427 0.23656 0.23963 Eigenvalues --- 0.24337 0.24714 0.24905 0.24961 0.25010 Eigenvalues --- 0.25103 0.25690 0.25784 0.25874 0.26943 Eigenvalues --- 0.28111 0.29215 0.30172 0.30393 0.30780 Eigenvalues --- 0.32653 0.33529 0.34400 0.34470 0.34545 Eigenvalues --- 0.34666 0.34719 0.34968 0.35142 0.35303 Eigenvalues --- 0.35361 0.35389 0.35393 0.35433 0.35471 Eigenvalues --- 0.35804 0.35917 0.36060 0.36523 0.37341 Eigenvalues --- 0.40288 0.41197 0.42079 0.42249 0.42309 Eigenvalues --- 0.43124 0.43780 0.45375 0.46042 0.46426 Eigenvalues --- 0.46558 0.46942 0.46988 0.47229 0.47461 Eigenvalues --- 0.47931 0.47980 0.49306 0.49718 0.52240 Eigenvalues --- 0.52563 0.54081 0.54193 0.55885 0.59382 Eigenvalues --- 0.64017 0.67742 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.53918645D-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= 2.57280803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00001 0.00001 0.09619 D14 -1.56140 0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00002 -0.00002 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00002 -0.00002 -2.71804 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 0.00000 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D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.096493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980899 6.702270 2 9 0 -2.021070 10.794859 2.824875 3 9 0 2.455988 9.486233 0.047725 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085119 11.153076 5.099841 6 7 0 2.101566 10.866818 5.939419 7 7 0 2.715627 12.471305 4.466380 8 7 0 -0.528668 7.361644 6.475027 9 7 0 3.815392 4.272257 11.916713 10 6 0 3.051872 11.684247 5.520927 11 6 0 1.469592 12.101868 4.227242 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387758 8.319441 4.369448 15 6 0 -1.374624 7.097061 3.444433 16 6 0 -1.518758 7.871980 5.797059 17 6 0 -2.201519 7.295679 8.059294 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017364 4.743817 11.213991 20 6 0 0.112753 6.453841 8.663788 21 6 0 -0.089412 6.421185 10.051805 22 6 0 0.857882 5.858312 10.892273 23 6 0 2.035995 5.322367 10.351028 24 6 0 2.253863 5.357364 8.966507 25 6 0 1.297109 5.919497 8.134989 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199044 9.328118 2.028188 28 6 0 1.343963 9.807264 0.734070 29 6 0 0.385393 10.606017 0.126384 30 6 0 -0.757887 10.929727 0.851249 31 6 0 -0.900403 10.449185 2.143917 32 1 0 4.021031 11.717435 5.999928 33 1 0 0.817838 12.487719 3.456400 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952922 4.122447 36 1 0 -2.739555 7.102777 8.976848 37 1 0 -0.985831 6.855559 10.483147 38 1 0 0.698088 5.838278 11.965384 39 1 0 3.166936 4.942224 8.552166 40 1 0 1.457216 5.942140 7.062413 41 1 0 1.969906 8.712413 2.474859 42 1 0 0.533506 10.963853 -0.886773 43 1 0 -1.539964 11.550726 0.427233 44 1 0 -0.972766 11.058210 4.869079 45 1 0 -0.281768 10.076406 6.174458 46 1 0 -0.494578 6.482814 3.647957 47 1 0 -2.270162 6.489652 3.598494 48 1 0 -1.344998 7.410130 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624299 4.241341 4.794557 0.000000 5 N 5.411589 3.866807 5.493771 2.823400 0.000000 6 N 5.907178 5.167368 6.061657 3.048719 1.349074 7 N 7.601620 5.285954 5.338780 4.404480 2.190333 8 N 2.553900 5.228560 7.398126 2.731130 4.344008 9 N 9.345496 12.620228 13.034815 8.925613 10.063290 10 C 7.189301 5.813300 5.928093 3.984773 2.080283 11 C 6.561164 3.982415 5.028209 3.741033 1.345160 12 C 4.052718 3.007083 5.792981 2.422948 1.441841 13 C 4.016831 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900261 2.441155 3.831198 15 C 3.744763 3.804661 5.649721 2.944307 5.024138 16 C 1.735872 4.198740 7.173511 2.923997 4.246396 17 C 1.715255 6.298886 9.522402 4.944304 5.868549 18 C 2.542001 6.308369 8.758312 4.030755 5.284958 19 C 8.184975 11.505573 12.144594 7.892483 9.066147 20 C 3.980358 7.582252 9.429883 4.688938 5.977460 21 C 4.701045 8.665382 10.768250 6.001739 6.949264 22 C 6.075625 9.886393 11.546427 6.880412 7.851015 23 C 6.760274 10.151400 11.120802 6.682554 7.904195 24 C 6.290456 9.249921 9.830213 5.534739 7.064513 25 C 4.973136 7.935791 8.914508 4.405264 6.053711 26 C 5.253769 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645775 3.574702 28 C 7.601943 4.082922 1.345633 4.032275 4.575824 29 C 7.846448 3.620577 2.355306 4.944935 5.052144 30 C 6.923785 2.347130 3.613629 4.795718 4.636495 31 C 5.591259 1.356130 4.072672 3.683523 3.629772 32 H 7.980756 6.887604 6.546475 4.704040 3.122217 33 H 6.737342 3.365115 4.828200 4.230238 2.133919 34 H 4.084739 4.770613 5.746292 0.978242 3.221674 35 H 2.857637 2.264068 6.243008 3.360719 4.108190 36 H 2.451636 7.210718 10.602064 6.005779 6.787064 37 H 4.427397 8.674038 11.298876 6.505041 7.192876 38 H 6.777671 10.747578 12.586834 7.899439 8.690947 39 H 7.115922 9.693844 9.668453 5.729873 7.404539 40 H 4.910864 7.321481 7.922373 3.570862 5.580681 41 H 6.562427 4.515194 2.593464 2.246669 3.691911 42 H 8.885290 4.508963 2.598573 5.989638 6.014950 43 H 7.364749 2.559586 4.513732 5.765777 5.374239 44 H 4.113825 2.312372 6.121512 3.364315 2.072954 45 H 3.469338 3.842012 6.736503 2.721303 2.045092 46 H 4.222530 4.647728 5.539678 2.600253 5.139529 47 H 3.519085 4.381249 6.627515 3.931326 5.937969 48 H 4.645649 3.477942 4.927402 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414890 6.377206 0.000000 9 N 9.063855 11.132895 7.617553 0.000000 10 C 1.321517 1.358158 5.693459 9.819707 0.000000 11 C 2.203699 1.321466 5.613850 11.222012 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465220 13 C 3.270291 4.339880 2.937315 9.935287 4.233389 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830595 3.157554 10.329342 6.704325 16 C 4.700645 6.391754 1.303979 8.880389 5.958212 17 C 5.980255 7.992150 2.304925 7.760411 7.300751 18 C 5.189653 7.306772 1.376115 6.856586 6.492201 19 C 8.133323 10.263303 6.471873 1.163200 8.976734 20 C 5.554451 7.784797 2.454832 5.389839 6.772972 21 C 6.440168 8.698804 3.724345 4.831487 7.622096 22 C 7.152806 9.406115 4.867708 3.508834 8.222315 23 C 7.085727 9.284305 5.075384 2.592364 8.052044 24 C 6.288126 8.430453 4.238760 3.509921 7.248330 25 C 5.472080 7.641798 2.858098 4.832865 6.568475 26 C 3.967349 4.235143 4.396090 11.257935 4.550656 27 C 4.298822 4.257279 5.160077 11.410080 4.602558 28 C 5.365843 4.786305 6.515090 12.719896 5.417936 29 C 6.066683 5.267338 7.187958 13.816412 6.113410 30 C 5.836943 5.245086 6.664131 13.699682 6.073669 31 C 4.857167 4.749576 5.331943 12.486020 5.343226 32 H 2.100370 2.150389 6.316518 9.512166 1.081578 33 H 3.231201 2.149868 6.099331 12.167828 3.146228 34 H 3.226166 4.967915 1.880403 8.087027 4.335201 35 H 5.083897 6.090366 3.317868 10.925758 6.120402 36 H 6.843276 8.883942 3.348751 7.721527 8.153152 37 H 6.802035 9.024350 4.065728 5.637402 8.015167 38 H 7.972968 10.212864 5.828344 3.488893 9.013694 39 H 6.562185 8.578135 4.881146 3.491350 7.393006 40 H 5.092028 7.138136 2.510727 5.649224 6.155559 41 H 4.081907 4.318741 4.905996 10.595726 4.391012 42 H 7.004651 5.974137 8.264395 14.814772 6.922410 43 H 6.641736 5.939042 7.426099 14.617253 6.859191 44 H 3.260947 3.970295 4.054738 10.892418 4.124868 45 H 2.521959 4.199697 2.742487 9.135007 3.758379 46 H 5.586614 6.843776 2.960715 9.583044 6.568123 47 H 6.614493 7.835272 3.473847 10.542465 7.681381 48 H 6.030958 6.810602 4.158691 11.273449 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809513 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159688 4.731844 4.781989 3.914749 4.692563 18 C 6.611853 4.330143 4.227557 3.662338 4.346442 19 C 10.264073 8.881976 8.853048 8.890330 9.230025 20 C 7.309184 5.297184 5.226718 4.916641 5.465135 21 C 8.284093 6.321276 6.463238 6.130111 6.765053 22 C 9.153077 7.397266 7.524141 7.324432 7.873303 23 C 9.153317 7.595889 7.556898 7.515573 7.904614 24 C 8.280341 6.770104 6.534330 6.570256 6.832699 25 C 7.315870 5.579818 5.285400 5.210331 5.525046 26 C 3.187442 2.502642 1.520224 2.534737 3.002054 27 C 3.550031 3.557786 2.529089 3.631869 3.688785 28 C 4.181297 4.690722 3.804158 4.784547 4.699146 29 C 4.497787 5.047840 4.346676 5.135765 5.140027 30 C 4.211046 4.366357 3.844355 4.425840 4.668436 31 C 3.562090 3.092217 2.557152 3.118703 3.626701 32 H 3.130502 4.452243 5.157926 6.592407 7.549271 33 H 1.080677 2.849115 3.520932 4.803420 5.819469 34 H 4.344875 2.658616 1.921397 2.477940 3.055817 35 H 4.869869 2.746769 2.170312 1.093160 2.158535 36 H 8.078774 5.685385 5.840866 4.953358 5.698305 37 H 8.525797 6.466342 6.754327 6.299350 7.053579 38 H 9.985321 8.252250 8.484255 8.258643 8.859305 39 H 8.535013 7.239663 6.881932 7.045990 7.166452 40 H 6.780900 5.113672 4.579119 4.582303 4.737398 41 H 3.848320 3.800561 2.722160 3.875281 3.838660 42 H 5.322076 6.092906 5.430977 6.189671 6.111659 43 H 4.878653 5.049174 4.694440 5.099551 5.382003 44 H 2.732451 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980578 4.209301 2.770957 2.165992 1.092338 47 H 6.773334 4.712570 3.507752 2.172817 1.093009 48 H 5.769069 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869412 7.215877 6.518811 10.425982 7.312502 28 C 6.129792 8.516889 7.878091 11.758721 8.697227 29 C 6.577029 8.976720 8.525327 12.815135 9.497482 30 C 5.864280 8.200384 7.933936 12.645333 9.045847 31 C 4.513291 6.828557 6.574302 11.409048 7.713493 32 H 6.746698 7.906519 7.008217 8.764996 7.076454 33 H 5.678328 7.567062 7.153448 11.179721 8.001357 34 H 2.419865 4.139248 3.115774 7.023863 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112934 6.240174 9.655017 6.844925 42 H 7.644938 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763072 8.638181 13.544644 9.826014 44 H 3.363231 5.083695 4.955444 9.800542 6.064519 45 H 2.555791 3.869172 3.483061 8.044729 4.413092 46 H 2.756332 4.799405 4.170785 8.520724 5.052550 47 H 2.703540 4.533555 4.422008 9.434069 5.597925 48 H 3.435153 5.727326 5.397952 10.191632 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952578 7.852895 6.652470 27 C 8.630690 9.525122 9.274492 8.063486 6.994379 28 C 10.017000 10.909610 10.633865 9.402263 8.360056 29 C 10.782033 11.775751 11.626899 10.449273 9.323757 30 C 10.267621 11.364512 11.379546 10.294624 9.076249 31 C 8.911632 10.035009 10.112535 9.078753 7.825604 32 H 7.833500 8.262558 7.985571 7.236986 6.752357 33 H 9.006959 9.962070 10.018087 9.124988 8.078393 34 H 5.034726 5.924458 5.771271 4.663880 3.474734 35 H 6.797652 8.063942 8.384046 7.524714 6.151400 36 H 2.939959 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179280 8.957418 8.575011 7.312898 6.347449 42 H 11.860706 12.842028 12.663807 11.466450 10.364401 43 H 11.002212 12.151967 12.249965 11.210265 9.958374 44 H 7.010205 8.165114 8.485536 7.726558 6.498067 45 H 5.332116 6.430310 6.739187 6.041052 4.859673 46 H 6.416949 7.395896 7.258209 6.091596 4.864250 47 H 6.812164 7.961310 8.093346 7.110867 5.799162 48 H 7.819360 8.911870 8.890892 7.766407 6.490079 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518664 5.426524 6.208438 6.996544 7.068764 33 H 3.021505 3.488292 3.856517 3.849261 3.420096 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047147 5.008249 5.060982 4.100760 36 H 7.271937 8.291476 9.588157 10.018418 9.197712 37 H 8.273042 9.075988 10.449163 11.099942 10.460605 38 H 9.977501 10.544089 11.929477 12.766794 12.311244 39 H 8.079400 8.103762 9.386931 10.526601 10.514683 40 H 5.843020 6.072472 7.416194 8.426686 8.268087 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972485 4.902081 4.954011 4.025622 45 H 3.453068 4.465903 5.684475 6.107765 5.412153 46 H 3.330314 3.686159 4.787790 5.493326 5.259843 47 H 4.009938 4.749542 5.680966 6.004330 5.435863 48 H 2.665375 3.207374 3.967855 4.285565 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379482 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962741 4.917592 0.000000 35 H 2.820978 7.100333 4.723518 3.483239 0.000000 36 H 7.827507 8.709916 8.492820 5.178804 5.218629 37 H 9.080980 8.294923 9.184205 5.563723 6.814672 38 H 10.967081 9.010722 10.799640 6.946770 8.936833 39 H 9.377394 7.290191 9.403169 4.963126 8.061231 40 H 7.075551 6.407500 7.500449 2.706042 5.604037 41 H 3.371138 5.065904 4.067384 3.174849 4.530688 42 H 3.392059 7.756118 4.611525 6.933902 6.070353 43 H 2.137623 7.874476 3.951333 6.553312 4.571485 44 H 2.793323 5.162499 2.691731 3.639878 2.570030 45 H 4.094745 4.608418 3.796235 2.550677 3.053239 46 H 4.261329 7.302311 6.149635 2.621647 3.063677 47 H 4.435080 8.525005 6.747795 3.870365 2.518517 48 H 3.081856 7.766878 5.619694 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735957 9.997411 7.251266 5.383578 42 H 11.086562 12.184480 13.837505 11.501676 9.447772 43 H 9.711806 11.111843 13.067894 11.482236 9.190480 44 H 5.969989 7.012861 8.966438 8.252730 6.073689 45 H 4.768288 5.425344 7.242698 6.626227 4.572164 46 H 5.815613 6.862951 8.427187 6.311210 3.969930 47 H 5.433501 7.012976 8.901665 7.516344 5.117797 48 H 6.732506 8.112565 9.909021 8.020451 5.636356 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950427 4.504917 0.000000 45 H 4.540654 7.163325 6.065251 1.773537 0.000000 46 H 3.524337 6.457588 6.095049 4.759628 4.398000 47 H 4.917458 6.927962 6.017022 4.916233 4.842944 48 H 3.562374 5.190798 4.589621 4.422169 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948336498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404393686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000203 -0.000003144 -0.000002057 2 9 -0.000000474 -0.000001497 -0.000000948 3 9 0.000002266 0.000002962 0.000001390 4 8 0.000000597 0.000000899 0.000000219 5 7 -0.000001862 0.000000937 0.000000779 6 7 -0.000002275 0.000001406 0.000001618 7 7 -0.000003066 0.000002370 0.000002025 8 7 0.000000349 -0.000000943 -0.000000606 9 7 -0.000000001 0.000001725 0.000001114 10 6 -0.000002834 0.000002141 0.000002296 11 6 -0.000002488 0.000001260 0.000001428 12 6 -0.000001512 -0.000000537 0.000000113 13 6 0.000000269 -0.000000043 -0.000000127 14 6 0.000000801 -0.000001414 -0.000000945 15 6 0.000002438 -0.000001036 -0.000001221 16 6 0.000000392 -0.000001658 -0.000001237 17 6 -0.000000381 -0.000002739 -0.000001725 18 6 0.000000010 -0.000001560 -0.000001028 19 6 0.000000013 0.000001142 0.000000752 20 6 -0.000000020 -0.000000850 -0.000000509 21 6 -0.000000761 -0.000001292 -0.000000751 22 6 -0.000000632 -0.000000696 -0.000000294 23 6 -0.000000145 0.000000558 0.000000313 24 6 0.000000711 0.000000953 0.000000472 25 6 0.000000736 0.000000251 0.000000088 26 6 0.000000594 0.000000297 0.000000119 27 6 0.000001301 0.000001467 0.000000622 28 6 0.000001530 0.000001826 0.000000931 29 6 0.000001265 0.000001148 0.000000426 30 6 0.000000570 -0.000000009 -0.000000174 31 6 0.000000170 -0.000000391 -0.000000259 32 1 -0.000003040 0.000003123 0.000002767 33 1 -0.000002258 0.000000801 0.000001152 34 1 0.000000479 0.000000478 0.000000252 35 1 0.000000384 -0.000001966 -0.000001379 36 1 -0.000000746 -0.000003416 -0.000002025 37 1 -0.000001440 -0.000002144 -0.000001089 38 1 -0.000001374 -0.000001000 -0.000000356 39 1 0.000001331 0.000001821 0.000000897 40 1 0.000001319 0.000000636 0.000000102 41 1 0.000001531 0.000002039 0.000000967 42 1 0.000001491 0.000001470 0.000000627 43 1 0.000000236 -0.000000605 -0.000000464 44 1 -0.000001842 -0.000001009 -0.000000258 45 1 -0.000001748 -0.000000650 0.000000006 46 1 0.000002786 -0.000000348 -0.000000901 47 1 0.000002815 -0.000001918 -0.000001919 48 1 0.000002719 -0.000000846 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000050 Search for a local minimum. Step number 58 out of a maximum of 270 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 58 DE= -3.59D-11 DEPred=-1.10D-11 R= 3.28D+00 Trust test= 3.28D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00302 0.00352 0.00472 0.00684 Eigenvalues --- 0.00870 0.00971 0.01470 0.01573 0.01651 Eigenvalues --- 0.01809 0.01907 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02236 0.02242 0.02272 0.02291 0.02437 Eigenvalues --- 0.02487 0.02559 0.03234 0.03556 0.04576 Eigenvalues --- 0.04803 0.04873 0.05142 0.05516 0.05545 Eigenvalues --- 0.05640 0.06018 0.06604 0.06681 0.07240 Eigenvalues --- 0.07619 0.08447 0.08469 0.09443 0.12513 Eigenvalues --- 0.15006 0.15611 0.15759 0.15894 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16022 0.16084 0.16120 0.16853 0.18051 Eigenvalues --- 0.19290 0.20177 0.20716 0.22003 0.22120 Eigenvalues --- 0.22684 0.22969 0.23428 0.23657 0.23954 Eigenvalues --- 0.24323 0.24705 0.24908 0.24957 0.25009 Eigenvalues --- 0.25103 0.25708 0.25772 0.25873 0.26928 Eigenvalues --- 0.28113 0.29205 0.30171 0.30371 0.30752 Eigenvalues --- 0.32651 0.33521 0.34393 0.34471 0.34537 Eigenvalues --- 0.34667 0.34716 0.34962 0.35150 0.35303 Eigenvalues --- 0.35360 0.35389 0.35395 0.35433 0.35470 Eigenvalues --- 0.35800 0.35917 0.36051 0.36530 0.37339 Eigenvalues --- 0.40215 0.41204 0.42078 0.42214 0.42306 Eigenvalues --- 0.43115 0.43761 0.45374 0.45972 0.46479 Eigenvalues --- 0.46597 0.46948 0.47032 0.47198 0.47469 Eigenvalues --- 0.47925 0.47966 0.49303 0.49654 0.52190 Eigenvalues --- 0.52568 0.54090 0.54193 0.55851 0.59399 Eigenvalues --- 0.63932 0.67724 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.92493687D-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= 2.47899156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.245737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702272 2 9 0 -2.021072 10.794849 2.824870 3 9 0 2.456003 9.486250 0.047736 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085110 11.153080 5.099839 6 7 0 2.101567 10.866822 5.939407 7 7 0 2.715601 12.471331 4.466379 8 7 0 -0.528667 7.361637 6.475026 9 7 0 3.815385 4.272240 11.916710 10 6 0 3.051862 11.684265 5.520916 11 6 0 1.469568 12.101885 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201514 7.295686 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017359 4.743803 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421219 10.051808 22 6 0 0.857899 5.858343 10.892276 23 6 0 2.035991 5.322357 10.351027 24 6 0 2.253842 5.357318 8.966502 25 6 0 1.297090 5.919455 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807273 0.734077 29 6 0 0.385403 10.606023 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143916 32 1 0 4.021024 11.717456 5.999909 33 1 0 0.817804 12.487737 3.456415 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739548 7.102788 8.976852 37 1 0 -0.985795 6.855626 10.483151 38 1 0 0.698120 5.838337 11.965390 39 1 0 3.166899 4.942146 8.552158 40 1 0 1.457182 5.942071 7.062405 41 1 0 1.969915 8.712422 2.474867 42 1 0 0.533518 10.963861 -0.886767 43 1 0 -1.539960 11.550722 0.427232 44 1 0 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6.298882 9.522402 4.944301 5.868541 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505575 12.144593 7.892484 9.066159 20 C 3.980358 7.582252 9.429883 4.688937 5.977464 21 C 4.701046 8.665371 10.768237 6.001726 6.949242 22 C 6.075625 9.886385 11.546415 6.880401 7.850999 23 C 6.760273 10.151402 11.120801 6.682555 7.904206 24 C 6.290453 9.249934 9.830226 5.534753 7.064550 25 C 4.973134 7.935804 8.914522 4.405280 6.053749 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980754 6.887598 6.546445 4.704045 3.122217 33 H 6.737322 3.365106 4.828221 4.230256 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005775 6.787054 37 H 4.427398 8.674016 11.298852 6.505018 7.192830 38 H 6.777672 10.747563 12.586814 7.899422 8.690917 39 H 7.115920 9.693865 9.668478 5.729898 7.404597 40 H 4.910860 7.321504 7.922401 3.570898 5.580745 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014941 43 H 7.364747 2.559586 4.513732 5.765777 5.374232 44 H 4.113806 2.312377 6.121512 3.364315 2.072953 45 H 3.469328 3.842018 6.736499 2.721301 2.045092 46 H 4.222536 4.647730 5.539689 2.600252 5.139532 47 H 3.519097 4.381248 6.627523 3.931325 5.937970 48 H 4.645656 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063876 11.132926 7.617552 0.000000 10 C 1.321517 1.358158 5.693472 9.819738 0.000000 11 C 2.203700 1.321466 5.613858 11.222033 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270288 4.339885 2.937316 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830600 3.157551 10.329336 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958217 17 C 5.980255 7.992145 2.304926 7.760409 7.300751 18 C 5.189659 7.306777 1.376115 6.856585 6.492209 19 C 8.133342 10.263332 6.471872 1.163200 8.976763 20 C 5.554462 7.784810 2.454832 5.389838 6.772987 21 C 6.440150 8.698785 3.724341 4.831487 7.622081 22 C 7.152795 9.406105 4.867705 3.508833 8.222307 23 C 7.085745 9.284329 5.075383 2.592364 8.052070 24 C 6.288174 8.430510 4.238762 3.509920 7.248390 25 C 5.472128 7.641853 2.858101 4.832864 6.568532 26 C 3.967338 4.235141 4.396091 11.257936 4.550647 27 C 4.298804 4.257278 5.160078 11.410080 4.602544 28 C 5.365823 4.786298 6.515091 12.719896 5.417916 29 C 6.066664 5.267325 7.187959 13.816413 6.113390 30 C 5.836930 5.245073 6.664132 13.699683 6.073653 31 C 4.857158 4.749568 5.331944 12.486022 5.343215 32 H 2.100370 2.150389 6.316533 9.512206 1.081578 33 H 3.231201 2.149868 6.099336 12.167846 3.146228 34 H 3.226171 4.967931 1.880402 8.087028 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120401 36 H 6.843275 8.883933 3.348751 7.721523 8.153150 37 H 6.801993 9.024302 4.065721 5.637403 8.015123 38 H 7.972941 10.212834 5.828340 3.488893 9.013668 39 H 6.562255 8.578222 4.881150 3.491349 7.393093 40 H 5.092105 7.138221 2.510733 5.649224 6.155646 41 H 4.081888 4.318746 4.905997 10.595725 4.390999 42 H 7.004631 5.974122 8.264397 14.814773 6.922388 43 H 6.641725 5.939026 7.426100 14.617255 6.859175 44 H 3.260949 3.970291 4.054735 10.892419 4.124867 45 H 2.521963 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843787 2.960710 9.583035 6.568127 47 H 6.614493 7.835277 3.473846 10.542459 7.681384 48 H 6.030952 6.810604 4.158687 11.273442 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692567 18 C 6.611854 4.330138 4.227555 3.662337 4.346441 19 C 10.264092 8.881978 8.853049 8.890329 9.230019 20 C 7.309190 5.297182 5.226717 4.916640 5.465132 21 C 8.284071 6.321252 6.463224 6.130106 6.765055 22 C 9.153062 7.397248 7.524130 7.324428 7.873303 23 C 9.153333 7.595890 7.556898 7.515572 7.904608 24 C 8.280387 6.770124 6.534343 6.570258 6.832689 25 C 7.315914 5.579841 5.285414 5.210333 5.525037 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550037 3.557783 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211039 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525747 6.466300 6.754302 6.299341 7.053583 38 H 9.985289 8.252221 8.484238 8.258637 8.859307 39 H 8.535084 7.239698 6.881954 7.045994 7.166439 40 H 6.780972 5.113715 4.579149 4.582309 4.737382 41 H 3.848330 3.800557 2.722160 3.875283 3.838666 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878644 5.049175 4.694441 5.099553 5.382006 44 H 2.732445 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815136 9.497482 30 C 5.864281 8.200382 7.933935 12.645334 9.045846 31 C 4.513291 6.828554 6.574300 11.409049 7.713493 32 H 6.746705 7.906523 7.008229 8.765033 7.076475 33 H 5.678326 7.567047 7.153444 11.179737 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763070 8.638180 13.544646 9.826013 44 H 3.363223 5.083679 4.955434 9.800542 6.064513 45 H 2.555790 3.869161 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703542 4.533565 4.422011 9.434064 5.597926 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952578 7.852907 6.652484 27 C 8.630677 9.525110 9.274492 8.063499 6.994394 28 C 10.016987 10.909598 10.633865 9.402275 8.360070 29 C 10.782020 11.775739 11.626899 10.449286 9.323771 30 C 10.267609 11.364501 11.379547 10.294636 9.076262 31 C 8.911619 10.034999 10.112536 9.078766 7.825617 32 H 7.833488 8.262555 7.985604 7.237055 6.752420 33 H 9.006934 9.962053 10.018100 9.125028 8.078432 34 H 5.034714 5.924448 5.771272 4.663893 3.474750 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939963 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575011 7.312911 6.347464 42 H 11.860694 12.842017 12.663807 11.466462 10.364415 43 H 11.002200 12.151956 12.249966 11.210277 9.958387 44 H 7.010179 8.165093 8.485534 7.726575 6.498085 45 H 5.332090 6.430290 6.739187 6.041072 4.859695 46 H 6.416949 7.395894 7.258201 6.091583 4.864237 47 H 6.812173 7.961316 8.093342 7.110853 5.799148 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208413 6.996518 7.068745 33 H 3.021516 3.488312 3.856536 3.849271 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273018 9.075964 10.449139 11.099918 10.460582 38 H 9.977484 10.544070 11.929458 12.766776 12.311226 39 H 8.079423 8.103786 9.386955 10.526624 10.514705 40 H 5.843047 6.072502 7.416222 8.426713 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954012 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962752 4.917607 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827504 8.709919 8.492800 5.178801 5.218629 37 H 9.080956 8.294883 9.184153 5.563702 6.814663 38 H 10.967064 9.010698 10.799606 6.946755 8.936827 39 H 9.377416 7.290290 9.403234 4.963148 8.061237 40 H 7.075576 6.407594 7.500515 2.706078 5.604044 41 H 3.371138 5.065886 4.067407 3.174848 4.530690 42 H 3.392059 7.756089 4.611534 6.933902 6.070355 43 H 2.137623 7.874457 3.951329 6.553312 4.571486 44 H 2.793326 5.162499 2.691722 3.639877 2.570028 45 H 4.094747 4.608421 3.796231 2.550676 3.053245 46 H 4.261334 7.302314 6.149650 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735934 9.997392 7.251292 5.383610 42 H 11.086561 12.184456 13.837486 11.501699 9.447798 43 H 9.711804 11.111820 13.067877 11.482257 9.190503 44 H 5.969972 7.012816 8.966406 8.252761 6.073725 45 H 4.768276 5.425298 7.242667 6.626260 4.572206 46 H 5.815617 6.862954 8.427188 6.311193 3.969908 47 H 5.433513 7.012994 8.901677 7.516323 5.117770 48 H 6.732512 8.112566 9.909021 8.020438 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927968 6.017024 4.916230 4.842947 48 H 3.562377 5.190805 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947795324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403852476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000295 -0.000003157 -0.000001965 2 9 -0.000000424 -0.000001530 -0.000000866 3 9 0.000002305 0.000002929 0.000001382 4 8 0.000000727 0.000000759 0.000000469 5 7 -0.000002216 0.000000701 0.000001109 6 7 -0.000002344 0.000001523 0.000001395 7 7 -0.000002704 0.000002338 0.000002237 8 7 0.000000415 -0.000000927 -0.000000846 9 7 0.000000043 0.000001692 0.000001145 10 6 -0.000002776 0.000002351 0.000002171 11 6 -0.000002425 0.000001062 0.000001366 12 6 -0.000001405 -0.000000295 0.000000068 13 6 0.000000046 -0.000000080 -0.000000131 14 6 0.000000814 -0.000001200 -0.000001079 15 6 0.000002375 -0.000001075 -0.000001274 16 6 0.000000472 -0.000001739 -0.000001138 17 6 -0.000000452 -0.000002728 -0.000001721 18 6 -0.000000030 -0.000001521 -0.000000989 19 6 -0.000000234 0.000001306 0.000000563 20 6 -0.000000030 -0.000000846 -0.000000589 21 6 -0.000000788 -0.000001342 -0.000000573 22 6 -0.000000685 -0.000000721 -0.000000294 23 6 0.000000130 0.000000406 0.000000394 24 6 0.000000755 0.000000955 0.000000637 25 6 0.000000800 0.000000290 -0.000000002 26 6 0.000000534 0.000000294 0.000000053 27 6 0.000001253 0.000001438 0.000000692 28 6 0.000001533 0.000001873 0.000000856 29 6 0.000001250 0.000001128 0.000000428 30 6 0.000000522 -0.000000014 -0.000000090 31 6 0.000000194 -0.000000391 -0.000000302 32 1 -0.000003100 0.000003106 0.000002751 33 1 -0.000002326 0.000000872 0.000001042 34 1 0.000000619 0.000000457 0.000000166 35 1 0.000000384 -0.000001966 -0.000001387 36 1 -0.000000793 -0.000003386 -0.000002056 37 1 -0.000001430 -0.000002204 -0.000001096 38 1 -0.000001410 -0.000001020 -0.000000372 39 1 0.000001332 0.000001877 0.000000872 40 1 0.000001342 0.000000674 0.000000109 41 1 0.000001547 0.000002032 0.000000967 42 1 0.000001503 0.000001472 0.000000607 43 1 0.000000242 -0.000000603 -0.000000449 44 1 -0.000001898 -0.000001012 -0.000000221 45 1 -0.000001761 -0.000000707 -0.000000068 46 1 0.000002826 -0.000000355 -0.000000886 47 1 0.000002842 -0.000001881 -0.000001898 48 1 0.000002721 -0.000000837 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000048 Search for a local minimum. Step number 59 out of a maximum of 270 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 59 DE= 3.05D-11 DEPred=-1.25D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00282 0.00308 0.00437 0.00718 Eigenvalues --- 0.00867 0.00964 0.01471 0.01575 0.01652 Eigenvalues --- 0.01809 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02223 0.02229 Eigenvalues --- 0.02235 0.02243 0.02272 0.02293 0.02439 Eigenvalues --- 0.02487 0.02557 0.03234 0.03557 0.04577 Eigenvalues --- 0.04801 0.04871 0.05137 0.05525 0.05553 Eigenvalues --- 0.05640 0.06013 0.06604 0.06689 0.07331 Eigenvalues --- 0.07684 0.08445 0.08473 0.09440 0.12541 Eigenvalues --- 0.15110 0.15659 0.15778 0.15896 0.15976 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16029 0.16082 0.16119 0.16907 0.18007 Eigenvalues --- 0.19317 0.20190 0.20631 0.22012 0.22134 Eigenvalues --- 0.22664 0.22972 0.23434 0.23659 0.23967 Eigenvalues --- 0.24342 0.24715 0.24907 0.24962 0.25011 Eigenvalues --- 0.25105 0.25694 0.25792 0.25875 0.26971 Eigenvalues --- 0.28147 0.29241 0.30170 0.30403 0.30778 Eigenvalues --- 0.32668 0.33531 0.34407 0.34472 0.34546 Eigenvalues --- 0.34666 0.34732 0.34967 0.35148 0.35306 Eigenvalues --- 0.35360 0.35389 0.35401 0.35433 0.35473 Eigenvalues --- 0.35805 0.35917 0.36070 0.36524 0.37342 Eigenvalues --- 0.40097 0.41208 0.42136 0.42258 0.42334 Eigenvalues --- 0.43148 0.43763 0.45374 0.46111 0.46451 Eigenvalues --- 0.46604 0.46951 0.47046 0.47237 0.47481 Eigenvalues --- 0.47938 0.47982 0.49311 0.49757 0.52252 Eigenvalues --- 0.52583 0.54086 0.54203 0.55892 0.59413 Eigenvalues --- 0.64047 0.67748 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.69986230D-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= 2.59435726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003766 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13977 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.221846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980896 6.702270 2 9 0 -2.021068 10.794866 2.824878 3 9 0 2.455977 9.486221 0.047717 4 8 0 1.048787 8.394542 4.499216 5 7 0 1.085124 11.153075 5.099841 6 7 0 2.101568 10.866818 5.939424 7 7 0 2.715640 12.471294 4.466377 8 7 0 -0.528668 7.361648 6.475029 9 7 0 3.815393 4.272263 11.916715 10 6 0 3.051878 11.684242 5.520931 11 6 0 1.469605 12.101861 4.227238 12 6 0 -0.145198 10.402459 5.142132 13 6 0 -0.085433 9.167050 4.200851 14 6 0 -1.387759 8.319446 4.369450 15 6 0 -1.374628 7.097066 3.444434 16 6 0 -1.518758 7.871983 5.797061 17 6 0 -2.201521 7.295674 8.059293 18 6 0 -0.887688 7.036532 7.763089 19 6 0 3.017365 4.743822 11.213993 20 6 0 0.112753 6.453842 8.663789 21 6 0 -0.089424 6.421163 10.051804 22 6 0 0.857871 5.858292 10.892272 23 6 0 2.035996 5.322370 10.351029 24 6 0 2.253875 5.357391 8.966511 25 6 0 1.297120 5.919521 8.134993 26 6 0 0.058478 9.646033 2.765251 27 6 0 1.199039 9.328114 2.028185 28 6 0 1.343956 9.807256 0.734065 29 6 0 0.385387 10.606012 0.126381 30 6 0 -0.757890 10.929728 0.851248 31 6 0 -0.900404 10.449187 2.143918 32 1 0 4.021035 11.717428 5.999935 33 1 0 0.817855 12.487709 3.456391 34 1 0 0.858015 7.949093 5.349003 35 1 0 -2.243732 8.952928 4.122450 36 1 0 -2.739558 7.102770 8.976845 37 1 0 -0.985852 6.855518 10.483144 38 1 0 0.698068 5.838240 11.965381 39 1 0 3.166958 4.942269 8.552172 40 1 0 1.457237 5.942181 7.062418 41 1 0 1.969900 8.712406 2.474855 42 1 0 0.533499 10.963845 -0.886778 43 1 0 -1.539965 11.550728 0.427234 44 1 0 -0.972761 11.058216 4.869079 45 1 0 -0.281765 10.076409 6.174458 46 1 0 -0.494582 6.482818 3.647955 47 1 0 -2.270166 6.489657 3.598498 48 1 0 -1.345005 7.410135 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889061 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624301 4.241341 4.794558 0.000000 5 N 5.411596 3.866807 5.493777 2.823398 0.000000 6 N 5.907181 5.167369 6.061672 3.048721 1.349074 7 N 7.601627 5.285956 5.338787 4.404474 2.190333 8 N 2.553900 5.228561 7.398125 2.731130 4.344006 9 N 9.345496 12.620227 13.034817 8.925614 10.063285 10 C 7.189306 5.813302 5.928108 3.984771 2.080283 11 C 6.561173 3.982417 5.028210 3.741026 1.345160 12 C 4.052725 3.007081 5.792984 2.422947 1.441841 13 C 4.016834 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900258 2.441155 3.831198 15 C 3.744759 3.804662 5.649715 2.944308 5.024138 16 C 1.735873 4.198742 7.173509 2.923997 4.246397 17 C 1.715255 6.298889 9.522401 4.944306 5.868555 18 C 2.542001 6.308371 8.758312 4.030756 5.284960 19 C 8.184974 11.505572 12.144596 7.892483 9.066142 20 C 3.980359 7.582253 9.429884 4.688939 5.977460 21 C 4.701045 8.665390 10.768258 6.001748 6.949280 22 C 6.075625 9.886399 11.546435 6.880420 7.851027 23 C 6.760275 10.151400 11.120804 6.682555 7.904192 24 C 6.290457 9.249915 9.830207 5.534732 7.064494 25 C 4.973138 7.935785 8.914501 4.405255 6.053691 26 C 5.253770 2.376527 3.627470 2.356603 2.962345 27 C 6.423371 3.627006 2.350987 2.645775 3.574707 28 C 7.601942 4.082923 1.345633 4.032275 4.575830 29 C 7.846448 3.620577 2.355306 4.944935 5.052149 30 C 6.923786 2.347130 3.613629 4.795718 4.636499 31 C 5.591261 1.356130 4.072671 3.683523 3.629774 32 H 7.980759 6.887606 6.546495 4.704040 3.122217 33 H 6.737353 3.365116 4.828192 4.230229 2.133919 34 H 4.084740 4.770613 5.746292 0.978242 3.221671 35 H 2.857638 2.264069 6.243006 3.360719 4.108190 36 H 2.451635 7.210721 10.602064 6.005781 6.787071 37 H 4.427396 8.674052 11.298890 6.505056 7.192906 38 H 6.777670 10.747588 12.586847 7.899450 8.690969 39 H 7.115924 9.693833 9.668440 5.729859 7.404508 40 H 4.910867 7.321469 7.922356 3.570842 5.580645 41 H 6.562427 4.515194 2.593464 2.246669 3.691916 42 H 8.885290 4.508963 2.598573 5.989638 6.014956 43 H 7.364751 2.559587 4.513733 5.765777 5.374242 44 H 4.113834 2.312371 6.121515 3.364315 2.072955 45 H 3.469346 3.842010 6.736505 2.721302 2.045091 46 H 4.222527 4.647727 5.539670 2.600254 5.139527 47 H 3.519077 4.381251 6.627508 3.931326 5.937968 48 H 4.645645 3.477942 4.927396 3.334121 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414887 6.377201 0.000000 9 N 9.063849 11.132884 7.617553 0.000000 10 C 1.321517 1.358158 5.693455 9.819696 0.000000 11 C 2.203699 1.321466 5.613847 11.222004 2.086058 12 C 2.428839 3.594595 3.342185 9.957940 3.465220 13 C 3.270293 4.339878 2.937315 9.935288 4.233390 14 C 4.596665 5.838247 2.467566 10.020663 5.688422 15 C 5.702626 6.830592 3.157556 10.329345 6.704325 16 C 4.700645 6.391753 1.303979 8.880389 5.958211 17 C 5.980258 7.992156 2.304925 7.760411 7.300754 18 C 5.189652 7.306772 1.376115 6.856586 6.492200 19 C 8.133316 10.263293 6.471873 1.163200 8.976723 20 C 5.554449 7.784794 2.454832 5.389839 6.772968 21 C 6.440183 8.698819 3.724347 4.831486 7.622111 22 C 7.152818 9.406127 4.867710 3.508833 8.222327 23 C 7.085722 9.284296 5.075385 2.592364 8.052035 24 C 6.288103 8.430425 4.238759 3.509920 7.248301 25 C 5.472056 7.641771 2.858096 4.832864 6.568447 26 C 3.967355 4.235143 4.396090 11.257935 4.550661 27 C 4.298833 4.257281 5.160076 11.410082 4.602568 28 C 5.365856 4.786311 6.515089 12.719898 5.417948 29 C 6.066693 5.267345 7.187957 13.816414 6.113422 30 C 5.836950 5.245092 6.664131 13.699682 6.073678 31 C 4.857172 4.749580 5.331943 12.486020 5.343231 32 H 2.100370 2.150389 6.316513 9.512153 1.081578 33 H 3.231201 2.149868 6.099328 12.167821 3.146228 34 H 3.226165 4.967907 1.880403 8.087027 4.335197 35 H 5.083896 6.090366 3.317868 10.925758 6.120402 36 H 6.843281 8.883950 3.348752 7.721528 8.153157 37 H 6.802065 9.024382 4.065732 5.637401 8.015198 38 H 7.972990 10.212887 5.828346 3.488892 9.013717 39 H 6.562148 8.578090 4.881144 3.491350 7.392960 40 H 5.091987 7.138090 2.510723 5.649223 6.155512 41 H 4.081919 4.318742 4.905995 10.595727 4.391021 42 H 7.004662 5.974145 8.264395 14.814774 6.922423 43 H 6.641742 5.939049 7.426098 14.617253 6.859199 44 H 3.260946 3.970297 4.054739 10.892417 4.124869 45 H 2.521956 4.199697 2.742486 9.135006 3.758378 46 H 5.586616 6.843770 2.960718 9.583049 6.568122 47 H 6.614494 7.835270 3.473847 10.542466 7.681381 48 H 6.030962 6.810601 4.158693 11.273454 6.881583 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321438 1.554289 0.000000 14 C 4.742511 2.545573 1.562982 0.000000 15 C 5.809510 3.913988 2.553238 1.532984 0.000000 16 C 5.411702 2.952780 2.505894 1.501818 2.481154 17 C 7.159695 4.731851 4.781992 3.914749 4.692560 18 C 6.611855 4.330147 4.227559 3.662339 4.346441 19 C 10.264066 8.881975 8.853048 8.890331 9.230028 20 C 7.309182 5.297187 5.226719 4.916642 5.465136 21 C 8.284109 6.321290 6.463247 6.130114 6.765052 22 C 9.153089 7.397278 7.524149 7.324435 7.873303 23 C 9.153312 7.595889 7.556899 7.515574 7.904617 24 C 8.280318 6.770092 6.534324 6.570255 6.832704 25 C 7.315847 5.579806 5.285392 5.210329 5.525052 26 C 3.187440 2.502643 1.520225 2.534736 3.002052 27 C 3.550030 3.557788 2.529089 3.631867 3.688780 28 C 4.181298 4.690724 3.804159 4.784545 4.699141 29 C 4.497790 5.047842 4.346676 5.135763 5.140022 30 C 4.211049 4.366358 3.844355 4.425838 4.668433 31 C 3.562091 3.092217 2.557152 3.118703 3.626699 32 H 3.130502 4.452243 5.157927 6.592407 7.549272 33 H 1.080677 2.849115 3.520927 4.803418 5.819464 34 H 4.344868 2.658616 1.921397 2.477940 3.055818 35 H 4.869870 2.746769 2.170311 1.093160 2.158535 36 H 8.078783 5.685392 5.840869 4.953358 5.698302 37 H 8.525829 6.466368 6.754343 6.299356 7.053576 38 H 9.985343 8.252268 8.484267 8.258646 8.859303 39 H 8.534976 7.239643 6.881920 7.045987 7.166460 40 H 6.780860 5.113647 4.579103 4.582300 4.737408 41 H 3.848317 3.800563 2.722161 3.875278 3.838655 42 H 5.322079 6.092908 5.430977 6.189669 6.111654 43 H 4.878656 5.049174 4.694440 5.099550 5.382001 44 H 2.732454 1.090612 2.193259 2.814732 4.228690 45 H 3.310803 1.091172 2.181880 2.751036 4.186151 46 H 5.980572 4.209302 2.770957 2.165992 1.092338 47 H 6.773332 4.712570 3.507752 2.172817 1.093009 48 H 5.769067 4.233953 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717066 3.032462 2.500824 3.717028 1.403043 22 C 5.971976 4.410410 3.771872 2.451318 2.424050 23 C 6.314700 5.206010 4.264237 1.429164 2.797476 24 C 5.531849 4.942726 3.759942 2.451644 2.424511 25 C 4.148157 3.760321 2.481817 3.717761 1.402801 26 C 3.850558 6.217609 5.716914 10.206269 6.707144 27 C 4.869411 7.215877 6.518811 10.425983 7.312503 28 C 6.129791 8.516890 7.878091 11.758722 8.697228 29 C 6.577028 8.976721 8.525328 12.815136 9.497483 30 C 5.864280 8.200385 7.933937 12.645333 9.045848 31 C 4.513291 6.828559 6.574303 11.409048 7.713494 32 H 6.746697 7.906521 7.008214 8.764983 7.076449 33 H 5.678329 7.567071 7.153450 11.179715 8.001357 34 H 2.419866 4.139250 3.115776 7.023864 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824580 2.747116 2.727839 4.584664 2.162945 38 H 6.862842 5.078313 4.648633 2.672353 3.409116 39 H 6.174933 5.882347 4.631279 2.673397 3.409616 40 H 3.765875 4.026439 2.680899 4.594087 2.152632 41 H 4.890204 7.112934 6.240175 9.655018 6.844926 42 H 7.644937 10.048283 9.605402 13.830652 10.570264 43 H 6.509121 8.763074 8.638182 13.544644 9.826014 44 H 3.363234 5.083703 4.955448 9.800541 6.064521 45 H 2.555792 3.869180 3.483065 8.044728 4.413095 46 H 2.756333 4.799404 4.170786 8.520728 5.052552 47 H 2.703538 4.533549 4.422005 9.434070 5.597924 48 H 3.435153 5.727323 5.397953 10.191636 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401994 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969662 9.001915 8.952579 7.852888 6.652462 27 C 8.630699 9.525130 9.274493 8.063479 6.994371 28 C 10.017008 10.909618 10.633867 9.402256 8.360048 29 C 10.782042 11.775759 11.626900 10.449267 9.323750 30 C 10.267630 11.364519 11.379547 10.294618 9.076242 31 C 8.911640 10.035016 10.112536 9.078747 7.825597 32 H 7.833514 8.262568 7.985560 7.236954 6.752326 33 H 9.006975 9.962083 10.018083 9.124967 8.078373 34 H 5.034734 5.924465 5.771272 4.663873 3.474725 35 H 6.797655 8.063945 8.384046 7.524712 6.151398 36 H 2.939955 4.261348 5.278648 5.289692 4.289938 37 H 1.085496 2.135687 3.391100 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150663 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179289 8.957426 8.575013 7.312891 6.347441 42 H 11.860715 12.842036 12.663808 11.466444 10.364394 43 H 11.002220 12.151974 12.249965 11.210259 9.958368 44 H 7.010220 8.165125 8.485536 7.726548 6.498056 45 H 5.332132 6.430323 6.739188 6.041041 4.859660 46 H 6.416949 7.395896 7.258214 6.091604 4.864258 47 H 6.812157 7.961305 8.093347 7.110875 5.799170 48 H 7.819360 8.911871 8.890895 7.766413 6.490084 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518670 5.426535 6.208454 6.996558 7.068774 33 H 3.021498 3.488283 3.856510 3.849257 3.420094 34 H 3.192904 3.611901 4.998656 5.878637 5.632506 35 H 2.760897 4.047146 5.008247 5.060980 4.100759 36 H 7.271939 8.291477 9.588157 10.018418 9.197714 37 H 8.273057 9.076003 10.449178 11.099957 10.460620 38 H 9.977513 10.544101 11.929490 12.766806 12.311255 39 H 8.079388 8.103749 9.386918 10.526589 10.514671 40 H 5.843004 6.072456 7.416178 8.426672 8.268073 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972487 4.902083 4.954012 4.025623 45 H 3.453068 4.465905 5.684478 6.107766 5.412153 46 H 3.330311 3.686152 4.787783 5.493319 5.259839 47 H 4.009937 4.749537 5.680961 6.004326 5.435861 48 H 2.665374 3.207370 3.967849 4.285560 3.888860 31 32 33 34 35 31 C 0.000000 32 H 6.379488 0.000000 33 H 2.971627 4.162129 0.000000 34 H 4.428891 4.962737 4.917584 0.000000 35 H 2.820978 7.100333 4.723519 3.483239 0.000000 36 H 7.827509 8.709919 8.492831 5.178806 5.218628 37 H 9.080995 8.294954 9.184237 5.563736 6.814677 38 H 10.967092 9.010744 10.799662 6.946780 8.936836 39 H 9.377383 7.290140 9.403135 4.963114 8.061228 40 H 7.075537 6.407450 7.500412 2.706022 5.604033 41 H 3.371138 5.065916 4.067374 3.174848 4.530686 42 H 3.392059 7.756134 4.611522 6.933902 6.070351 43 H 2.137623 7.874485 3.951334 6.553311 4.571485 44 H 2.793323 5.162499 2.691736 3.639878 2.570031 45 H 4.094744 4.608416 3.796238 2.550676 3.053238 46 H 4.261327 7.302311 6.149626 2.621649 3.063677 47 H 4.435080 8.525004 6.747792 3.870366 2.518517 48 H 3.081855 7.766882 5.619688 3.722222 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324985 0.000000 38 H 4.727331 2.463223 0.000000 39 H 6.303574 4.963366 4.306759 0.000000 40 H 4.756584 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735972 9.997424 7.251253 5.383559 42 H 11.086562 12.184495 13.837518 11.501663 9.447757 43 H 9.711807 11.111857 13.067905 11.482224 9.190467 44 H 5.969997 7.012886 8.966455 8.252712 6.073668 45 H 4.768297 5.425372 7.242717 6.626206 4.572138 46 H 5.815611 6.862949 8.427186 6.311221 3.969942 47 H 5.433494 7.012965 8.901657 7.516356 5.117812 48 H 6.732502 8.112564 9.909021 8.020458 5.636364 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950429 4.504917 0.000000 45 H 4.540657 7.163326 6.065251 1.773537 0.000000 46 H 3.524330 6.457581 6.095046 4.759628 4.398000 47 H 4.917453 6.927957 6.017021 4.916235 4.842943 48 H 3.562371 5.190793 4.589618 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947189277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403246579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000034 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2105 1193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000137 -0.000003163 -0.000002084 2 9 -0.000000440 -0.000001504 -0.000000986 3 9 0.000002289 0.000002966 0.000001364 4 8 0.000000592 0.000000901 0.000000091 5 7 -0.000001951 0.000000999 0.000000670 6 7 -0.000002163 0.000001429 0.000001724 7 7 -0.000003098 0.000002396 0.000002161 8 7 0.000000312 -0.000000906 -0.000000633 9 7 -0.000000095 0.000001794 0.000001030 10 6 -0.000002788 0.000002099 0.000002176 11 6 -0.000002392 0.000001263 0.000001458 12 6 -0.000001623 -0.000000737 0.000000088 13 6 0.000000352 0.000000041 -0.000000156 14 6 0.000000752 -0.000001543 -0.000000848 15 6 0.000002491 -0.000000956 -0.000001147 16 6 0.000000420 -0.000001613 -0.000001293 17 6 -0.000000501 -0.000002696 -0.000001747 18 6 0.000000072 -0.000001594 -0.000000995 19 6 0.000000362 0.000000917 0.000001048 20 6 0.000000010 -0.000000881 -0.000000412 21 6 -0.000000829 -0.000001230 -0.000000880 22 6 -0.000000701 -0.000000657 -0.000000272 23 6 -0.000000291 0.000000637 0.000000285 24 6 0.000000727 0.000000966 0.000000274 25 6 0.000000677 0.000000262 0.000000067 26 6 0.000000561 0.000000305 0.000000168 27 6 0.000001375 0.000001479 0.000000557 28 6 0.000001459 0.000001820 0.000001046 29 6 0.000001288 0.000001157 0.000000400 30 6 0.000000626 -0.000000023 -0.000000219 31 6 0.000000082 -0.000000363 -0.000000178 32 1 -0.000003073 0.000003133 0.000002739 33 1 -0.000002290 0.000000792 0.000001138 34 1 0.000000445 0.000000449 0.000000349 35 1 0.000000373 -0.000001949 -0.000001382 36 1 -0.000000704 -0.000003436 -0.000002013 37 1 -0.000001427 -0.000002128 -0.000001092 38 1 -0.000001361 -0.000000996 -0.000000308 39 1 0.000001357 0.000001786 0.000000902 40 1 0.000001306 0.000000630 0.000000092 41 1 0.000001529 0.000002041 0.000000963 42 1 0.000001479 0.000001469 0.000000642 43 1 0.000000232 -0.000000606 -0.000000471 44 1 -0.000001846 -0.000000970 -0.000000319 45 1 -0.000001739 -0.000000625 0.000000061 46 1 0.000002765 -0.000000354 -0.000000912 47 1 0.000002797 -0.000001945 -0.000001935 48 1 0.000002719 -0.000000854 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000079 Search for a local minimum. Step number 60 out of a maximum of 270 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 60 DE= -1.50D-11 DEPred=-2.22D-11 R= 6.75D-01 Trust test= 6.75D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00304 0.00347 0.00470 0.00685 Eigenvalues --- 0.00871 0.00973 0.01466 0.01578 0.01650 Eigenvalues --- 0.01810 0.01907 0.02043 0.02064 0.02124 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02242 0.02275 0.02293 0.02436 Eigenvalues --- 0.02487 0.02559 0.03238 0.03555 0.04578 Eigenvalues --- 0.04805 0.04878 0.05144 0.05523 0.05547 Eigenvalues --- 0.05640 0.06022 0.06608 0.06683 0.07245 Eigenvalues --- 0.07624 0.08446 0.08469 0.09445 0.12513 Eigenvalues --- 0.15039 0.15601 0.15773 0.15894 0.15978 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16026 0.16089 0.16119 0.16857 0.18050 Eigenvalues --- 0.19297 0.20181 0.20715 0.22002 0.22101 Eigenvalues --- 0.22680 0.22973 0.23433 0.23663 0.23953 Eigenvalues --- 0.24321 0.24705 0.24916 0.24959 0.25010 Eigenvalues --- 0.25105 0.25710 0.25771 0.25875 0.26923 Eigenvalues --- 0.28177 0.29222 0.30180 0.30372 0.30755 Eigenvalues --- 0.32633 0.33508 0.34394 0.34473 0.34535 Eigenvalues --- 0.34664 0.34714 0.34961 0.35147 0.35305 Eigenvalues --- 0.35360 0.35390 0.35397 0.35434 0.35471 Eigenvalues --- 0.35794 0.35917 0.36055 0.36540 0.37340 Eigenvalues --- 0.40094 0.41184 0.42062 0.42290 0.42327 Eigenvalues --- 0.43113 0.43784 0.45372 0.45981 0.46474 Eigenvalues --- 0.46589 0.46943 0.47026 0.47218 0.47472 Eigenvalues --- 0.47922 0.47985 0.49239 0.49667 0.52245 Eigenvalues --- 0.52626 0.54110 0.54241 0.55836 0.59403 Eigenvalues --- 0.63908 0.67692 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.07191102D-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= 2.50723533D-03 Quartic linear search produced a step of -0.30120. Iteration 1 RMS(Cart)= 0.00001071 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 3.28032 -0.00000 -0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 -0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 -0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 -0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 -0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 -0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 -0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 -0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 -0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 -0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 -0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 -0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 0.00000 2.11086 A5 2.25250 -0.00000 -0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 -0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 -0.00000 0.00000 -0.00000 1.78436 A8 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 -0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 -0.00000 0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 -0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 -0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 -0.00000 0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 -0.00000 0.00000 0.00000 1.93927 A28 1.91431 -0.00000 -0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 -0.00000 0.00000 0.00000 1.92811 A36 1.89794 -0.00000 -0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 -0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 0.00000 2.15464 A41 2.14672 0.00000 -0.00000 0.00000 0.00000 2.14672 A42 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 -0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 0.00000 1.99044 A46 2.08364 0.00000 -0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 -0.00000 0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 -0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 -0.00000 0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 -0.00000 0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A54 2.08887 0.00000 -0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 -0.00000 0.00000 2.10202 A56 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 0.00000 2.09666 A60 2.08873 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 -0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 -0.00000 0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A66 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 -0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 -0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 -0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 A76 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0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 0.00000 -0.01066 D11 3.13832 0.00000 -0.00000 0.00000 0.00000 3.13832 D12 -3.05278 -0.00000 -0.00000 0.00000 -0.00000 -3.05278 D13 0.09619 -0.00000 -0.00000 0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 -0.00000 0.00000 -1.56141 D15 2.58209 0.00000 0.00001 -0.00000 0.00000 2.58209 D16 0.53273 0.00000 0.00001 -0.00000 0.00000 0.53273 D17 1.47099 0.00000 0.00001 -0.00000 0.00000 1.47100 D18 -0.66869 0.00000 0.00001 -0.00000 0.00000 -0.66868 D19 -2.71805 0.00000 0.00001 -0.00000 0.00000 -2.71805 D20 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D25 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D26 -0.00862 -0.00000 -0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 -0.00000 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0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 -0.00000 0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 -0.00000 0.00000 -0.00000 -0.00969 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.513968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980902 6.702272 2 9 0 -2.021071 10.794859 2.824872 3 9 0 2.455987 9.486232 0.047724 4 8 0 1.048786 8.394539 4.499214 5 7 0 1.085119 11.153073 5.099843 6 7 0 2.101563 10.866816 5.939426 7 7 0 2.715631 12.471298 4.466384 8 7 0 -0.528668 7.361644 6.475027 9 7 0 3.815394 4.272259 11.916712 10 6 0 3.051872 11.684243 5.520936 11 6 0 1.469597 12.101863 4.227243 12 6 0 -0.145202 10.402455 5.142131 13 6 0 -0.085435 9.167047 4.200850 14 6 0 -1.387760 8.319441 4.369447 15 6 0 -1.374627 7.097061 3.444432 16 6 0 -1.518758 7.871980 5.797059 17 6 0 -2.201517 7.295683 8.059295 18 6 0 -0.887687 7.036534 7.763088 19 6 0 3.017366 4.743819 11.213990 20 6 0 0.112754 6.453843 8.663788 21 6 0 -0.089414 6.421180 10.051804 22 6 0 0.857881 5.858308 10.892272 23 6 0 2.035997 5.322369 10.351027 24 6 0 2.253868 5.357373 8.966507 25 6 0 1.297113 5.919505 8.134990 26 6 0 0.058478 9.646033 2.765251 27 6 0 1.199043 9.328118 2.028187 28 6 0 1.343962 9.807263 0.734069 29 6 0 0.385393 10.606017 0.126383 30 6 0 -0.757887 10.929728 0.851247 31 6 0 -0.900404 10.449185 2.143915 32 1 0 4.021028 11.717430 5.999940 33 1 0 0.817846 12.487712 3.456397 34 1 0 0.858013 7.949090 5.349001 35 1 0 -2.243734 8.952923 4.122448 36 1 0 -2.739552 7.102783 8.976850 37 1 0 -0.985835 6.855549 10.483146 38 1 0 0.698085 5.838268 11.965382 39 1 0 3.166943 4.942237 8.552166 40 1 0 1.457222 5.942152 7.062413 41 1 0 1.969904 8.712412 2.474858 42 1 0 0.533507 10.963852 -0.886774 43 1 0 -1.539963 11.550726 0.427231 44 1 0 -0.972765 11.058211 4.869076 45 1 0 -0.281771 10.076405 6.174457 46 1 0 -0.494581 6.482814 3.647953 47 1 0 -2.270164 6.489651 3.598496 48 1 0 -1.345005 7.410131 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411585 3.866811 5.493773 2.823399 0.000000 6 N 5.907171 5.167372 6.061665 3.048721 1.349074 7 N 7.601616 5.285959 5.338782 4.404477 2.190333 8 N 2.553900 5.228562 7.398126 2.731130 4.344005 9 N 9.345495 12.620229 13.034813 8.925614 10.063285 10 C 7.189294 5.813305 5.928100 3.984773 2.080283 11 C 6.561162 3.982420 5.028207 3.741029 1.345160 12 C 4.052715 3.007084 5.792981 2.422947 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441155 3.831198 15 C 3.744763 3.804662 5.649723 2.944308 5.024139 16 C 1.735872 4.198742 7.173511 2.923996 4.246394 17 C 1.715255 6.298887 9.522401 4.944303 5.868543 18 C 2.542001 6.308371 8.758311 4.030754 5.284954 19 C 8.184974 11.505574 12.144592 7.892483 9.066141 20 C 3.980358 7.582254 9.429882 4.688938 5.977455 21 C 4.701045 8.665386 10.768251 6.001742 6.949264 22 C 6.075625 9.886397 11.546427 6.880414 7.851013 23 C 6.760274 10.151402 11.120800 6.682555 7.904190 24 C 6.290456 9.249921 9.830210 5.534737 7.064504 25 C 4.973137 7.935791 8.914504 4.405261 6.053701 26 C 5.253768 2.376527 3.627470 2.356602 2.962344 27 C 6.423371 3.627006 2.350987 2.645774 3.574704 28 C 7.601943 4.082922 1.345633 4.032274 4.575826 29 C 7.846448 3.620577 2.355305 4.944934 5.052147 30 C 6.923786 2.347130 3.613629 4.795718 4.636498 31 C 5.591259 1.356130 4.072672 3.683523 3.629775 32 H 7.980748 6.887609 6.546485 4.704041 3.122217 33 H 6.737342 3.365120 4.828192 4.230232 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221671 35 H 2.857636 2.264070 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602063 6.005778 6.787057 37 H 4.427396 8.674044 11.298879 6.505046 7.192880 38 H 6.777670 10.747583 12.586836 7.899442 8.690948 39 H 7.115923 9.693842 9.668448 5.729869 7.404527 40 H 4.910865 7.321478 7.922367 3.570856 5.580667 41 H 6.562426 4.515194 2.593464 2.246668 3.691912 42 H 8.885291 4.508963 2.598573 5.989637 6.014953 43 H 7.364751 2.559586 4.513732 5.765777 5.374243 44 H 4.113825 2.312374 6.121511 3.364315 2.072954 45 H 3.469333 3.842013 6.736503 2.721303 2.045092 46 H 4.222532 4.647727 5.539677 2.600254 5.139529 47 H 3.519085 4.381251 6.627517 3.931326 5.937969 48 H 4.645648 3.477941 4.927407 3.334121 5.217049 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414886 6.377201 0.000000 9 N 9.063848 11.132883 7.617553 0.000000 10 C 1.321517 1.358158 5.693454 9.819695 0.000000 11 C 2.203700 1.321466 5.613846 11.222004 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465220 13 C 3.270293 4.339879 2.937315 9.935288 4.233390 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702626 6.830595 3.157555 10.329344 6.704326 16 C 4.700642 6.391751 1.303979 8.880389 5.958208 17 C 5.980245 7.992143 2.304925 7.760411 7.300741 18 C 5.189645 7.306765 1.376115 6.856586 6.492192 19 C 8.133315 10.263292 6.471873 1.163200 8.976722 20 C 5.554443 7.784789 2.454832 5.389839 6.772962 21 C 6.440164 8.698800 3.724346 4.831487 7.622091 22 C 7.152802 9.406110 4.867709 3.508833 8.222309 23 C 7.085719 9.284294 5.075385 2.592364 8.052032 24 C 6.288114 8.430437 4.238760 3.509921 7.248314 25 C 5.472067 7.641783 2.858097 4.832865 6.568459 26 C 3.967354 4.235144 4.396091 11.257935 4.550660 27 C 4.298828 4.257280 5.160077 11.410080 4.602564 28 C 5.365851 4.786307 6.515090 12.719895 5.417942 29 C 6.066690 5.267342 7.187958 13.816412 6.113418 30 C 5.836949 5.245092 6.664132 13.699682 6.073676 31 C 4.857172 4.749581 5.331944 12.486020 5.343231 32 H 2.100370 2.150389 6.316512 9.512152 1.081578 33 H 3.231201 2.149868 6.099328 12.167821 3.146228 34 H 3.226165 4.967909 1.880402 8.087027 4.335198 35 H 5.083896 6.090366 3.317868 10.925758 6.120401 36 H 6.843265 8.883934 3.348751 7.721527 8.153141 37 H 6.802035 9.024351 4.065729 5.637401 8.015166 38 H 7.972966 10.212862 5.828345 3.488892 9.013691 39 H 6.562171 8.578115 4.881145 3.491350 7.392986 40 H 5.092012 7.138117 2.510725 5.649224 6.155539 41 H 4.081914 4.318740 4.905995 10.595724 4.391016 42 H 7.004658 5.974142 8.264396 14.814772 6.922418 43 H 6.641742 5.939049 7.426100 14.617253 6.859198 44 H 3.260946 3.970295 4.054739 10.892418 4.124868 45 H 2.521957 4.199696 2.742486 9.135007 3.758378 46 H 5.586616 6.843773 2.960718 9.583048 6.568123 47 H 6.614493 7.835272 3.473846 10.542465 7.681382 48 H 6.030963 6.810605 4.158692 11.273453 6.881585 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321439 1.554289 0.000000 14 C 4.742512 2.545572 1.562982 0.000000 15 C 5.809513 3.913987 2.553239 1.532983 0.000000 16 C 5.411700 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731841 4.781988 3.914749 4.692564 18 C 6.611849 4.330142 4.227557 3.662338 4.346443 19 C 10.264065 8.881975 8.853048 8.890330 9.230027 20 C 7.309178 5.297183 5.226718 4.916641 5.465136 21 C 8.284092 6.321278 6.463240 6.130112 6.765054 22 C 9.153075 7.397268 7.524143 7.324433 7.873304 23 C 9.153310 7.595888 7.556898 7.515574 7.904616 24 C 8.280329 6.770099 6.534329 6.570255 6.832701 25 C 7.315858 5.579813 5.285397 5.210330 5.525049 26 C 3.187441 2.502643 1.520224 2.534738 3.002055 27 C 3.550029 3.557786 2.529089 3.631870 3.688786 28 C 4.181296 4.690722 3.804158 4.784548 4.699148 29 C 4.497789 5.047840 4.346676 5.135766 5.140028 30 C 4.211049 4.366358 3.844356 4.425841 4.668437 31 C 3.562093 3.092218 2.557153 3.118705 3.626701 32 H 3.130502 4.452243 5.157927 6.592407 7.549273 33 H 1.080677 2.849115 3.520929 4.803420 5.819467 34 H 4.344870 2.658615 1.921397 2.477939 3.055817 35 H 4.869870 2.746768 2.170311 1.093160 2.158535 36 H 8.078768 5.685381 5.840865 4.953358 5.698307 37 H 8.525801 6.466348 6.754332 6.299352 7.053579 38 H 9.985321 8.252254 8.484259 8.258644 8.859305 39 H 8.534998 7.239657 6.881929 7.045989 7.166455 40 H 6.780883 5.113663 4.579114 4.582302 4.737402 41 H 3.848316 3.800561 2.722160 3.875281 3.838661 42 H 5.322077 6.092907 5.430977 6.189673 6.111661 43 H 4.878657 5.049175 4.694441 5.099553 5.382004 44 H 2.732451 1.090612 2.193258 2.814731 4.228689 45 H 3.310802 1.091172 2.181881 2.751035 4.186151 46 H 5.980575 4.209301 2.770957 2.165992 1.092338 47 H 6.773334 4.712569 3.507752 2.172817 1.093009 48 H 5.769071 4.233953 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032462 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206269 6.707143 27 C 4.869412 7.215876 6.518810 10.425981 7.312502 28 C 6.129792 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976721 8.525327 12.815135 9.497482 30 C 5.864282 8.200385 7.933937 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713494 32 H 6.746694 7.906508 7.008207 8.764982 7.076443 33 H 5.678327 7.567060 7.153445 11.179714 8.001353 34 H 2.419864 4.139246 3.115773 7.023864 3.712006 35 H 2.120931 4.271650 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824578 2.747118 2.727839 4.584665 2.162945 38 H 6.862841 5.078313 4.648633 2.672354 3.409116 39 H 6.174933 5.882346 4.631279 2.673397 3.409616 40 H 3.765875 4.026437 2.680898 4.594088 2.152632 41 H 4.890205 7.112932 6.240173 9.655016 6.844924 42 H 7.644939 10.048283 9.605402 13.830650 10.570263 43 H 6.509122 8.763073 8.638182 13.544645 9.826015 44 H 3.363232 5.083694 4.955445 9.800542 6.064519 45 H 2.555788 3.869167 3.483059 8.044730 4.413091 46 H 2.756334 4.799409 4.170788 8.520727 5.052553 47 H 2.703539 4.533556 4.422008 9.434069 5.597925 48 H 3.435153 5.727327 5.397954 10.191635 6.504269 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969656 9.001910 8.952578 7.852893 6.652467 27 C 8.630692 9.525123 9.274491 8.063483 6.994376 28 C 10.017001 10.909611 10.633864 9.402260 8.360053 29 C 10.782035 11.775752 11.626899 10.449271 9.323755 30 C 10.267624 11.364514 11.379547 10.294622 9.076247 31 C 8.911635 10.035012 10.112536 9.078752 7.825602 32 H 7.833493 8.262549 7.985557 7.236968 6.752339 33 H 9.006960 9.962069 10.018081 9.124977 8.078382 34 H 5.034728 5.924459 5.771272 4.663878 3.474731 35 H 6.797653 8.063943 8.384045 7.524713 6.151399 36 H 2.939956 4.261348 5.278646 5.289689 4.289935 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179281 8.957419 8.575010 7.312894 6.347445 42 H 11.860709 12.842030 12.663807 11.466447 10.364399 43 H 11.002216 12.151969 12.249966 11.210264 9.958373 44 H 7.010209 8.165117 8.485536 7.726555 6.498064 45 H 5.332119 6.430313 6.739187 6.041049 4.859668 46 H 6.416952 7.395898 7.258213 6.091601 4.864255 47 H 6.812162 7.961308 8.093346 7.110869 5.799165 48 H 7.819361 8.911872 8.890895 7.766410 6.490082 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518669 5.426531 6.208447 6.996553 7.068772 33 H 3.021501 3.488285 3.856511 3.849258 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271936 8.291475 9.588156 10.018418 9.197713 37 H 8.273047 9.075992 10.449166 11.099947 10.460610 38 H 9.977504 10.544091 11.929479 12.766797 12.311247 39 H 8.079396 8.103758 9.386926 10.526597 10.514680 40 H 5.843015 6.072467 7.416188 8.426682 8.268083 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972484 4.902079 4.954010 4.025622 45 H 3.453068 4.465904 5.684476 6.107765 5.412154 46 H 3.330313 3.686157 4.787789 5.493324 5.259842 47 H 4.009940 4.749543 5.680968 6.004334 5.435866 48 H 2.665378 3.207378 3.967858 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379488 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962738 4.917586 0.000000 35 H 2.820980 7.100332 4.723519 3.483238 0.000000 36 H 7.827507 8.709903 8.492817 5.178803 5.218627 37 H 9.080985 8.294921 9.184211 5.563726 6.814673 38 H 10.967084 9.010716 10.799642 6.946772 8.936833 39 H 9.377391 7.290169 9.403154 4.963123 8.061230 40 H 7.075547 6.407479 7.500434 2.706036 5.604035 41 H 3.371138 5.065910 4.067376 3.174848 4.530688 42 H 3.392059 7.756128 4.611522 6.933902 6.070355 43 H 2.137623 7.874484 3.951336 6.553311 4.571488 44 H 2.793323 5.162499 2.691732 3.639878 2.570030 45 H 4.094745 4.608417 3.796236 2.550677 3.053236 46 H 4.261328 7.302313 6.149630 2.621648 3.063677 47 H 4.435083 8.525005 6.747795 3.870365 2.518518 48 H 3.081857 7.766884 5.619693 3.722222 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324990 0.000000 38 H 4.727333 2.463224 0.000000 39 H 6.303571 4.963367 4.306760 0.000000 40 H 4.756580 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735960 9.997413 7.251261 5.383571 42 H 11.086562 12.184484 13.837508 11.501671 9.447767 43 H 9.711807 11.111848 13.067898 11.482233 9.190477 44 H 5.969988 7.012868 8.966443 8.252725 6.073683 45 H 4.768283 5.425350 7.242702 6.626222 4.572156 46 H 5.815617 6.862953 8.427189 6.311215 3.969936 47 H 5.433502 7.012973 8.901662 7.516347 5.117801 48 H 6.732507 8.112565 9.909023 8.020455 5.636360 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950427 4.504917 0.000000 45 H 4.540655 7.163325 6.065252 1.773537 0.000000 46 H 3.524336 6.457586 6.095048 4.759628 4.398000 47 H 4.917459 6.927965 6.017025 4.916235 4.842942 48 H 3.562378 5.190801 4.589621 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949477791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405535068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2916 2779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2092 283. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000252 -0.000003124 -0.000001977 2 9 -0.000000435 -0.000001520 -0.000000877 3 9 0.000002282 0.000002943 0.000001391 4 8 0.000000619 0.000000806 0.000000393 5 7 -0.000002038 0.000000645 0.000000985 6 7 -0.000002354 0.000001440 0.000001388 7 7 -0.000002772 0.000002337 0.000002166 8 7 0.000000473 -0.000000950 -0.000000651 9 7 -0.000000017 0.000001732 0.000001097 10 6 -0.000002799 0.000002331 0.000002212 11 6 -0.000002508 0.000001224 0.000001466 12 6 -0.000001458 -0.000000313 0.000000136 13 6 0.000000233 -0.000000079 -0.000000095 14 6 0.000000770 -0.000001273 -0.000001066 15 6 0.000002412 -0.000001026 -0.000001256 16 6 0.000000379 -0.000001689 -0.000001171 17 6 -0.000000468 -0.000002809 -0.000001737 18 6 -0.000000004 -0.000001473 -0.000001067 19 6 0.000000165 0.000001065 0.000000888 20 6 -0.000000048 -0.000000872 -0.000000521 21 6 -0.000000784 -0.000001212 -0.000000706 22 6 -0.000000854 -0.000000647 -0.000000207 23 6 -0.000000091 0.000000527 0.000000292 24 6 0.000000774 0.000000978 0.000000334 25 6 0.000000686 0.000000215 -0.000000014 26 6 0.000000514 0.000000305 0.000000053 27 6 0.000001286 0.000001475 0.000000655 28 6 0.000001562 0.000001847 0.000000867 29 6 0.000001227 0.000001145 0.000000439 30 6 0.000000553 -0.000000007 -0.000000124 31 6 0.000000194 -0.000000430 -0.000000307 32 1 -0.000003083 0.000003108 0.000002754 33 1 -0.000002309 0.000000837 0.000001058 34 1 0.000000576 0.000000450 0.000000198 35 1 0.000000364 -0.000001991 -0.000001411 36 1 -0.000000759 -0.000003420 -0.000002063 37 1 -0.000001399 -0.000002183 -0.000001097 38 1 -0.000001373 -0.000001023 -0.000000321 39 1 0.000001376 0.000001827 0.000000899 40 1 0.000001339 0.000000670 0.000000130 41 1 0.000001537 0.000002033 0.000000971 42 1 0.000001502 0.000001470 0.000000610 43 1 0.000000236 -0.000000604 -0.000000450 44 1 -0.000001892 -0.000001051 -0.000000249 45 1 -0.000001753 -0.000000629 -0.000000037 46 1 0.000002826 -0.000000364 -0.000000874 47 1 0.000002834 -0.000001885 -0.000001917 48 1 0.000002733 -0.000000836 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000026 Search for a local minimum. Step number 61 out of a maximum of 270 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 61 DE= 3.91D-11 DEPred=-1.51D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00257 0.00302 0.00314 0.00445 0.00694 Eigenvalues --- 0.00870 0.00966 0.01473 0.01573 0.01651 Eigenvalues --- 0.01810 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02179 0.02190 Eigenvalues --- 0.02197 0.02204 0.02216 0.02223 0.02229 Eigenvalues --- 0.02236 0.02242 0.02272 0.02294 0.02438 Eigenvalues --- 0.02487 0.02559 0.03236 0.03557 0.04580 Eigenvalues --- 0.04804 0.04870 0.05143 0.05525 0.05549 Eigenvalues --- 0.05640 0.06018 0.06607 0.06686 0.07303 Eigenvalues --- 0.07646 0.08444 0.08473 0.09444 0.12534 Eigenvalues --- 0.15111 0.15652 0.15796 0.15898 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16028 0.16087 0.16128 0.16909 0.18040 Eigenvalues --- 0.19301 0.20172 0.20662 0.22011 0.22146 Eigenvalues --- 0.22675 0.22973 0.23431 0.23662 0.23967 Eigenvalues --- 0.24347 0.24708 0.24915 0.24960 0.25014 Eigenvalues --- 0.25104 0.25713 0.25776 0.25878 0.27033 Eigenvalues --- 0.28171 0.29246 0.30177 0.30385 0.30780 Eigenvalues --- 0.32651 0.33528 0.34404 0.34474 0.34543 Eigenvalues --- 0.34667 0.34720 0.34964 0.35147 0.35304 Eigenvalues --- 0.35361 0.35390 0.35394 0.35435 0.35471 Eigenvalues --- 0.35799 0.35918 0.36063 0.36534 0.37342 Eigenvalues --- 0.40312 0.41178 0.42034 0.42309 0.42316 Eigenvalues --- 0.43135 0.43775 0.45375 0.45975 0.46483 Eigenvalues --- 0.46567 0.46939 0.47051 0.47226 0.47479 Eigenvalues --- 0.47941 0.47987 0.49271 0.49745 0.52267 Eigenvalues --- 0.52651 0.54082 0.54250 0.55876 0.59415 Eigenvalues --- 0.63959 0.67722 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.86242268D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57179071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001199 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.033354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980898 6.702270 2 9 0 -2.021070 10.794857 2.824874 3 9 0 2.455992 9.486239 0.047728 4 8 0 1.048788 8.394538 4.499216 5 7 0 1.085117 11.153077 5.099840 6 7 0 2.101569 10.866817 5.939413 7 7 0 2.715619 12.471314 4.466378 8 7 0 -0.528668 7.361642 6.475027 9 7 0 3.815390 4.272255 11.916713 10 6 0 3.051871 11.684251 5.520921 11 6 0 1.469584 12.101874 4.227244 12 6 0 -0.145201 10.402454 5.142133 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319439 4.369448 15 6 0 -1.374622 7.097060 3.444432 16 6 0 -1.518757 7.871978 5.797059 17 6 0 -2.201519 7.295677 8.059294 18 6 0 -0.887687 7.036531 7.763088 19 6 0 3.017363 4.743814 11.213992 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089407 6.421196 10.051806 22 6 0 0.857887 5.858323 10.892274 23 6 0 2.035994 5.322365 10.351028 24 6 0 2.253857 5.357351 8.966506 25 6 0 1.297103 5.919484 8.134989 26 6 0 0.058480 9.646033 2.765253 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343966 9.807267 0.734072 29 6 0 0.385397 10.606020 0.126386 30 6 0 -0.757885 10.929728 0.851250 31 6 0 -0.900402 10.449184 2.143917 32 1 0 4.021032 11.717439 5.999917 33 1 0 0.817825 12.487727 3.456407 34 1 0 0.858014 7.949088 5.349003 35 1 0 -2.243732 8.952920 4.122446 36 1 0 -2.739554 7.102775 8.976847 37 1 0 -0.985821 6.855580 10.483148 38 1 0 0.698098 5.838297 11.965386 39 1 0 3.166925 4.942201 8.552165 40 1 0 1.457206 5.942118 7.062411 41 1 0 1.969908 8.712415 2.474861 42 1 0 0.533510 10.963857 -0.886771 43 1 0 -1.539962 11.550726 0.427234 44 1 0 -0.972767 11.058207 4.869081 45 1 0 -0.281766 10.076403 6.174459 46 1 0 -0.494576 6.482812 3.647957 47 1 0 -2.270160 6.489649 3.598493 48 1 0 -1.344996 7.410129 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733397 5.428545 0.000000 4 O 4.624298 4.241342 4.794557 0.000000 5 N 5.411588 3.866806 5.493768 2.823403 0.000000 6 N 5.907180 5.167367 6.061647 3.048717 1.349074 7 N 7.601619 5.285950 5.338777 4.404486 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344009 9 N 9.345495 12.620228 13.034815 8.925614 10.063293 10 C 7.189303 5.813297 5.928083 3.984775 2.080283 11 C 6.561162 3.982412 5.028211 3.741040 1.345160 12 C 4.052716 3.007084 5.792980 2.422948 1.441841 13 C 4.016831 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441154 3.831199 15 C 3.744763 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944304 5.868549 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505573 12.144594 7.892483 9.066150 20 C 3.980358 7.582253 9.429884 4.688938 5.977461 21 C 4.701045 8.665379 10.768246 6.001736 6.949257 22 C 6.075625 9.886391 11.546423 6.880409 7.851009 23 C 6.760274 10.151401 11.120802 6.682555 7.904198 24 C 6.290455 9.249925 9.830217 5.534743 7.064524 25 C 4.973135 7.935795 8.914513 4.405269 6.053722 26 C 5.253769 2.376527 3.627470 2.356603 2.962341 27 C 6.423372 3.627006 2.350987 2.645775 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846449 3.620577 2.355305 4.944935 5.052140 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591259 1.356130 4.072672 3.683523 3.629770 32 H 7.980759 6.887601 6.546461 4.704041 3.122217 33 H 6.737337 3.365111 4.828210 4.230246 2.133918 34 H 4.084738 4.770613 5.746292 0.978242 3.221676 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451637 7.210719 10.602064 6.005778 6.787064 37 H 4.427397 8.674031 11.298868 6.505034 7.192862 38 H 6.777671 10.747573 12.586828 7.899434 8.690937 39 H 7.115921 9.693851 9.668461 5.729881 7.404556 40 H 4.910863 7.321489 7.922382 3.570874 5.580701 41 H 6.562428 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989638 6.014947 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113821 2.312374 6.121513 3.364315 2.072954 45 H 3.469339 3.842015 6.736501 2.721302 2.045092 46 H 4.222531 4.647728 5.539681 2.600252 5.139530 47 H 3.519086 4.381249 6.627518 3.931325 5.937969 48 H 4.645650 3.477942 4.927405 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377210 0.000000 9 N 9.063860 11.132904 7.617552 0.000000 10 C 1.321517 1.358158 5.693463 9.819716 0.000000 11 C 2.203699 1.321466 5.613852 11.222018 2.086058 12 C 2.428840 3.594595 3.342183 9.957940 3.465220 13 C 3.270289 4.339882 2.937315 9.935287 4.233388 14 C 4.596664 5.838249 2.467565 10.020662 5.688422 15 C 5.702622 6.830596 3.157554 10.329342 6.704324 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980259 7.992152 2.304925 7.760410 7.300755 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133328 10.263312 6.471873 1.163200 8.976743 20 C 5.554456 7.784802 2.454832 5.389838 6.772978 21 C 6.440163 8.698799 3.724344 4.831487 7.622093 22 C 7.152804 9.406113 4.867707 3.508834 8.222314 23 C 7.085732 9.284313 5.075384 2.592364 8.052052 24 C 6.288140 8.430471 4.238761 3.509921 7.248348 25 C 5.472095 7.641816 2.858099 4.832865 6.568493 26 C 3.967344 4.235142 4.396091 11.257935 4.550651 27 C 4.298814 4.257278 5.160077 11.410080 4.602551 28 C 5.365834 4.786301 6.515090 12.719896 5.417926 29 C 6.066675 5.267332 7.187958 13.816413 6.113401 30 C 5.836937 5.245080 6.664132 13.699682 6.073662 31 C 4.857163 4.749572 5.331943 12.486020 5.343220 32 H 2.100370 2.150389 6.316523 9.512178 1.081578 33 H 3.231201 2.149868 6.099332 12.167833 3.146228 34 H 3.226167 4.967921 1.880402 8.087027 4.335205 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843281 8.883943 3.348751 7.721525 8.153156 37 H 6.802024 9.024336 4.065725 5.637402 8.015156 38 H 7.972961 10.212856 5.828342 3.488893 9.013688 39 H 6.562205 8.578162 4.881148 3.491350 7.393032 40 H 5.092051 7.138163 2.510729 5.649224 6.155586 41 H 4.081899 4.318743 4.905996 10.595726 4.391005 42 H 7.004642 5.974130 8.264396 14.814772 6.922400 43 H 6.641731 5.939035 7.426099 14.617253 6.859184 44 H 3.260948 3.970293 4.054735 10.892416 4.124868 45 H 2.521960 4.199696 2.742486 9.135005 3.758380 46 H 5.586612 6.843779 2.960715 9.583043 6.568123 47 H 6.614493 7.835274 3.473847 10.542464 7.681382 48 H 6.030955 6.810602 4.158691 11.273449 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731842 4.781989 3.914749 4.692563 18 C 6.611854 4.330142 4.227557 3.662338 4.346442 19 C 10.264078 8.881975 8.853048 8.890330 9.230024 20 C 7.309186 5.297183 5.226717 4.916641 5.465134 21 C 8.284086 6.321268 6.463233 6.130110 6.765054 22 C 9.153072 7.397259 7.524138 7.324431 7.873304 23 C 9.153322 7.595888 7.556898 7.515573 7.904613 24 C 8.280355 6.770109 6.534334 6.570257 6.832697 25 C 7.315884 5.579825 5.285405 5.210332 5.525044 26 C 3.187443 2.502642 1.520224 2.534738 3.002054 27 C 3.550034 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366357 3.844355 4.425841 4.668438 31 C 3.562088 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592407 7.549270 33 H 1.080677 2.849114 3.520936 4.803421 5.819472 34 H 4.344881 2.658616 1.921397 2.477939 3.055815 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078773 5.685384 5.840866 4.953358 5.698306 37 H 8.525781 6.466328 6.754319 6.299347 7.053581 38 H 9.985311 8.252240 8.484250 8.258641 8.859306 39 H 8.535035 7.239673 6.881939 7.045992 7.166450 40 H 6.780923 5.113684 4.579129 4.582306 4.737395 41 H 3.848325 3.800560 2.722160 3.875281 3.838662 42 H 5.322074 6.092906 5.430977 6.189673 6.111662 43 H 4.878649 5.049174 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869413 7.215877 6.518811 10.425982 7.312502 28 C 6.129793 8.516890 7.878091 11.758721 8.697227 29 C 6.577030 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513291 6.828557 6.574302 11.409048 7.713493 32 H 6.746701 7.906525 7.008223 8.765008 7.076463 33 H 5.678328 7.567059 7.153447 11.179725 8.001358 34 H 2.419864 4.139247 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611475 2.941900 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112934 6.240175 9.655017 6.844926 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363228 5.083691 4.955441 9.800540 6.064516 45 H 2.555791 3.869171 3.483060 8.044727 4.413091 46 H 2.756333 4.799406 4.170785 8.520723 5.052550 47 H 2.703540 4.533557 4.422009 9.434069 5.597926 48 H 3.435153 5.727326 5.397952 10.191632 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952578 7.852899 6.652474 27 C 8.630686 9.525118 9.274492 8.063490 6.994384 28 C 10.016996 10.909606 10.633865 9.402267 8.360060 29 C 10.782029 11.775747 11.626899 10.449277 9.323762 30 C 10.267617 11.364508 11.379546 10.294628 9.076253 31 C 8.911628 10.035006 10.112535 9.078757 7.825608 32 H 7.833499 8.262559 7.985582 7.237008 6.752377 33 H 9.006951 9.962064 10.018091 9.125001 8.078406 34 H 5.034722 5.924455 5.771271 4.663884 3.474739 35 H 6.797650 8.063941 8.384045 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957415 8.575011 7.312902 6.347454 42 H 11.860703 12.842025 12.663807 11.466454 10.364406 43 H 11.002208 12.151963 12.249965 11.210269 9.958379 44 H 7.010196 8.165106 8.485533 7.726562 6.498072 45 H 5.332107 6.430303 6.739185 6.041056 4.859679 46 H 6.416950 7.395896 7.258209 6.091594 4.864248 47 H 6.812167 7.961312 8.093346 7.110864 5.799159 48 H 7.819360 8.911870 8.890891 7.766405 6.490078 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426514 6.208426 6.996532 7.068755 33 H 3.021510 3.488301 3.856526 3.849266 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271937 8.291477 9.588157 10.018419 9.197713 37 H 8.273035 9.075981 10.449155 11.099935 10.460598 38 H 9.977496 10.544083 11.929471 12.766788 12.311238 39 H 8.079407 8.103770 9.386939 10.526609 10.514690 40 H 5.843029 6.072482 7.416203 8.426695 8.268095 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954012 4.025624 45 H 3.453068 4.465902 5.684475 6.107765 5.412154 46 H 3.330315 3.686161 4.787792 5.493328 5.259844 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962744 4.917598 0.000000 35 H 2.820978 7.100332 4.723515 3.483238 0.000000 36 H 7.827507 8.709923 8.492816 5.178803 5.218629 37 H 9.080973 8.294914 9.184188 5.563716 6.814668 38 H 10.967075 9.010717 10.799628 6.946765 8.936831 39 H 9.377401 7.290221 9.403190 4.963133 8.061233 40 H 7.075559 6.407529 7.500471 2.706054 5.604039 41 H 3.371138 5.065895 4.067395 3.174849 4.530689 42 H 3.392059 7.756105 4.611530 6.933902 6.070354 43 H 2.137623 7.874467 3.951331 6.553312 4.571486 44 H 2.793325 5.162500 2.691727 3.639877 2.570029 45 H 4.094746 4.608419 3.796234 2.550676 3.053241 46 H 4.261330 7.302311 6.149641 2.621645 3.063677 47 H 4.435081 8.525005 6.747797 3.870364 2.518517 48 H 3.081857 7.766875 5.619698 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188150 8.735950 9.997406 7.251275 5.383588 42 H 11.086563 12.184472 13.837500 11.501683 9.447781 43 H 9.711807 11.111836 13.067889 11.482243 9.190488 44 H 5.969985 7.012845 8.966426 8.252738 6.073700 45 H 4.768288 5.425329 7.242687 6.626235 4.572176 46 H 5.815613 6.862953 8.427189 6.311207 3.969925 47 H 5.433503 7.012981 8.901669 7.516339 5.117790 48 H 6.732506 8.112565 9.909022 8.020449 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950429 4.504919 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759626 4.398000 47 H 4.917460 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589622 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947842160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403899355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000012 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000217 -0.000003151 -0.000002027 2 9 -0.000000500 -0.000001511 -0.000000881 3 9 0.000002228 0.000002963 0.000001428 4 8 0.000000677 0.000000808 0.000000387 5 7 -0.000002094 0.000000715 0.000000926 6 7 -0.000002293 0.000001446 0.000001502 7 7 -0.000002920 0.000002225 0.000002160 8 7 0.000000435 -0.000000937 -0.000000776 9 7 0.000000030 0.000001700 0.000001135 10 6 -0.000002782 0.000002373 0.000002222 11 6 -0.000002373 0.000001311 0.000001360 12 6 -0.000001428 -0.000000353 0.000000138 13 6 0.000000131 -0.000000125 -0.000000096 14 6 0.000000786 -0.000001251 -0.000001023 15 6 0.000002407 -0.000001124 -0.000001275 16 6 0.000000368 -0.000001696 -0.000001212 17 6 -0.000000416 -0.000002736 -0.000001682 18 6 -0.000000028 -0.000001548 -0.000000994 19 6 -0.000000138 0.000001244 0.000000649 20 6 -0.000000023 -0.000000849 -0.000000565 21 6 -0.000000765 -0.000001331 -0.000000625 22 6 -0.000000726 -0.000000680 -0.000000276 23 6 0.000000054 0.000000453 0.000000330 24 6 0.000000747 0.000000945 0.000000555 25 6 0.000000768 0.000000282 0.000000039 26 6 0.000000585 0.000000319 0.000000084 27 6 0.000001240 0.000001454 0.000000680 28 6 0.000001636 0.000001831 0.000000806 29 6 0.000001219 0.000001136 0.000000472 30 6 0.000000519 -0.000000012 -0.000000137 31 6 0.000000253 -0.000000379 -0.000000312 32 1 -0.000003095 0.000003098 0.000002766 33 1 -0.000002311 0.000000817 0.000001085 34 1 0.000000572 0.000000499 0.000000165 35 1 0.000000389 -0.000001986 -0.000001372 36 1 -0.000000785 -0.000003389 -0.000002035 37 1 -0.000001437 -0.000002173 -0.000001095 38 1 -0.000001388 -0.000001014 -0.000000362 39 1 0.000001333 0.000001850 0.000000884 40 1 0.000001334 0.000000654 0.000000100 41 1 0.000001549 0.000002031 0.000000977 42 1 0.000001507 0.000001470 0.000000608 43 1 0.000000246 -0.000000606 -0.000000454 44 1 -0.000001859 -0.000001007 -0.000000246 45 1 -0.000001779 -0.000000700 -0.000000030 46 1 0.000002796 -0.000000349 -0.000000897 47 1 0.000002832 -0.000001882 -0.000001903 48 1 0.000002722 -0.000000836 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000018 Search for a local minimum. Step number 62 out of a maximum of 270 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 62 DE= -3.32D-11 DEPred=-4.03D-12 R= 8.23D+00 Trust test= 8.23D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00254 0.00300 0.00309 0.00444 0.00704 Eigenvalues --- 0.00869 0.00968 0.01467 0.01576 0.01651 Eigenvalues --- 0.01810 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02243 0.02274 0.02293 0.02439 Eigenvalues --- 0.02487 0.02558 0.03237 0.03557 0.04578 Eigenvalues --- 0.04802 0.04867 0.05140 0.05526 0.05554 Eigenvalues --- 0.05640 0.06019 0.06608 0.06688 0.07313 Eigenvalues --- 0.07645 0.08450 0.08463 0.09447 0.12531 Eigenvalues --- 0.15083 0.15636 0.15799 0.15896 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16028 0.16089 0.16125 0.16880 0.18041 Eigenvalues --- 0.19315 0.20172 0.20712 0.22013 0.22144 Eigenvalues --- 0.22689 0.22972 0.23432 0.23661 0.23960 Eigenvalues --- 0.24334 0.24711 0.24913 0.24959 0.25011 Eigenvalues --- 0.25105 0.25707 0.25780 0.25876 0.26981 Eigenvalues --- 0.28201 0.29261 0.30176 0.30390 0.30794 Eigenvalues --- 0.32691 0.33527 0.34406 0.34476 0.34543 Eigenvalues --- 0.34667 0.34725 0.34968 0.35155 0.35306 Eigenvalues --- 0.35361 0.35390 0.35400 0.35434 0.35472 Eigenvalues --- 0.35802 0.35918 0.36068 0.36535 0.37344 Eigenvalues --- 0.40235 0.41205 0.42104 0.42282 0.42321 Eigenvalues --- 0.43134 0.43774 0.45374 0.46020 0.46474 Eigenvalues --- 0.46607 0.46948 0.47063 0.47234 0.47490 Eigenvalues --- 0.47936 0.47995 0.49290 0.49762 0.52241 Eigenvalues --- 0.52633 0.54108 0.54251 0.55870 0.59422 Eigenvalues --- 0.63980 0.67724 1.26006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.21897893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53940911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000475 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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D84 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.917726D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980902 6.702272 2 9 0 -2.021071 10.794856 2.824872 3 9 0 2.455992 9.486235 0.047728 4 8 0 1.048788 8.394540 4.499217 5 7 0 1.085117 11.153078 5.099839 6 7 0 2.101567 10.866821 5.939416 7 7 0 2.715621 12.471312 4.466378 8 7 0 -0.528668 7.361644 6.475028 9 7 0 3.815390 4.272250 11.916711 10 6 0 3.051870 11.684253 5.520924 11 6 0 1.469587 12.101872 4.227242 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387758 8.319441 4.369448 15 6 0 -1.374623 7.097060 3.444434 16 6 0 -1.518757 7.871980 5.797060 17 6 0 -2.201518 7.295681 8.059295 18 6 0 -0.887687 7.036533 7.763089 19 6 0 3.017362 4.743811 11.213990 20 6 0 0.112754 6.453841 8.663789 21 6 0 -0.089410 6.421188 10.051806 22 6 0 0.857884 5.858314 10.892273 23 6 0 2.035994 5.322363 10.351027 24 6 0 2.253860 5.357357 8.966506 25 6 0 1.297107 5.919492 8.134989 26 6 0 0.058480 9.646032 2.765252 27 6 0 1.199046 9.328119 2.028190 28 6 0 1.343966 9.807264 0.734072 29 6 0 0.385396 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021030 11.717442 5.999923 33 1 0 0.817831 12.487722 3.456401 34 1 0 0.858014 7.949091 5.349003 35 1 0 -2.243732 8.952921 4.122447 36 1 0 -2.739553 7.102780 8.976850 37 1 0 -0.985826 6.855566 10.483148 38 1 0 0.698092 5.838282 11.965385 39 1 0 3.166931 4.942213 8.552165 40 1 0 1.457212 5.942132 7.062412 41 1 0 1.969908 8.712415 2.474862 42 1 0 0.533510 10.963852 -0.886773 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972767 11.058209 4.869078 45 1 0 -0.281768 10.076406 6.174458 46 1 0 -0.494578 6.482813 3.647959 47 1 0 -2.270161 6.489650 3.598495 48 1 0 -1.344997 7.410129 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866808 5.493768 2.823402 0.000000 6 N 5.907177 5.167369 6.061652 3.048719 1.349074 7 N 7.601618 5.285952 5.338778 4.404484 2.190333 8 N 2.553900 5.228562 7.398126 2.731130 4.344009 9 N 9.345495 12.620230 13.034813 8.925614 10.063295 10 C 7.189300 5.813299 5.928088 3.984775 2.080283 11 C 6.561161 3.982414 5.028209 3.741037 1.345160 12 C 4.052715 3.007084 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441155 3.831199 15 C 3.744764 3.804661 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298887 9.522402 4.944304 5.868548 18 C 2.542001 6.308371 8.758312 4.030754 5.284959 19 C 8.184974 11.505575 12.144592 7.892483 9.066152 20 C 3.980358 7.582254 9.429883 4.688938 5.977462 21 C 4.701045 8.665383 10.768248 6.001738 6.949264 22 C 6.075625 9.886395 11.546425 6.880411 7.851016 23 C 6.760274 10.151402 11.120801 6.682555 7.904200 24 C 6.290455 9.249924 9.830213 5.534741 7.064520 25 C 4.973136 7.935794 8.914509 4.405266 6.053718 26 C 5.253768 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052142 30 C 6.923785 2.347130 3.613629 4.795718 4.636494 31 C 5.591259 1.356130 4.072672 3.683523 3.629771 32 H 7.980756 6.887604 6.546468 4.704042 3.122217 33 H 6.737338 3.365113 4.828204 4.230242 2.133918 34 H 4.084737 4.770614 5.746292 0.978242 3.221675 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787063 37 H 4.427397 8.674038 11.298873 6.505039 7.192873 38 H 6.777671 10.747579 12.586831 7.899437 8.690947 39 H 7.115922 9.693848 9.668455 5.729876 7.404549 40 H 4.910863 7.321484 7.922375 3.570866 5.580690 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014948 43 H 7.364750 2.559586 4.513732 5.765777 5.374238 44 H 4.113822 2.312374 6.121512 3.364315 2.072954 45 H 3.469336 3.842014 6.736502 2.721303 2.045092 46 H 4.222531 4.647728 5.539681 2.600254 5.139530 47 H 3.519087 4.381248 6.627517 3.931326 5.937969 48 H 4.645650 3.477941 4.927405 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377209 0.000000 9 N 9.063862 11.132905 7.617552 0.000000 10 C 1.321517 1.358158 5.693462 9.819717 0.000000 11 C 2.203699 1.321466 5.613852 11.222019 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270291 4.339881 2.937315 9.935288 4.233389 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702624 6.830596 3.157554 10.329340 6.704326 16 C 4.700646 6.391754 1.303979 8.880389 5.958213 17 C 5.980256 7.992150 2.304925 7.760410 7.300752 18 C 5.189655 7.306774 1.376115 6.856586 6.492204 19 C 8.133330 10.263312 6.471873 1.163200 8.976743 20 C 5.554455 7.784802 2.454832 5.389838 6.772977 21 C 6.440169 8.698805 3.724345 4.831487 7.622098 22 C 7.152809 9.406118 4.867708 3.508833 8.222319 23 C 7.085734 9.284313 5.075384 2.592364 8.052052 24 C 6.288136 8.430464 4.238760 3.509920 7.248342 25 C 5.472089 7.641809 2.858098 4.832864 6.568485 26 C 3.967347 4.235142 4.396091 11.257935 4.550654 27 C 4.298818 4.257278 5.160077 11.410080 4.602555 28 C 5.365839 4.786303 6.515090 12.719895 5.417931 29 C 6.066679 5.267334 7.187958 13.816412 6.113405 30 C 5.836940 5.245083 6.664132 13.699682 6.073666 31 C 4.857166 4.749574 5.331943 12.486021 5.343223 32 H 2.100370 2.150389 6.316521 9.512179 1.081578 33 H 3.231201 2.149868 6.099332 12.167834 3.146228 34 H 3.226168 4.967919 1.880402 8.087027 4.335204 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843277 8.883941 3.348751 7.721526 8.153153 37 H 6.802033 9.024347 4.065727 5.637402 8.015165 38 H 7.972969 10.212865 5.828343 3.488893 9.013696 39 H 6.562197 8.578150 4.881147 3.491349 7.393021 40 H 5.092040 7.138149 2.510727 5.649224 6.155572 41 H 4.081903 4.318742 4.905995 10.595724 4.391008 42 H 7.004646 5.974133 8.264396 14.814772 6.922405 43 H 6.641734 5.939038 7.426099 14.617254 6.859188 44 H 3.260947 3.970294 4.054738 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586615 6.843779 2.960714 9.583041 6.568125 47 H 6.614494 7.835274 3.473847 10.542462 7.681383 48 H 6.030957 6.810603 4.158690 11.273447 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731842 4.781989 3.914749 4.692563 18 C 6.611854 4.330143 4.227557 3.662338 4.346441 19 C 10.264079 8.881978 8.853049 8.890330 9.230023 20 C 7.309186 5.297185 5.226718 4.916641 5.465134 21 C 8.284093 6.321274 6.463237 6.130111 6.765053 22 C 9.153079 7.397266 7.524141 7.324432 7.873302 23 C 9.153322 7.595890 7.556899 7.515573 7.904612 24 C 8.280350 6.770108 6.534332 6.570256 6.832696 25 C 7.315878 5.579822 5.285402 5.210331 5.525044 26 C 3.187442 2.502642 1.520224 2.534738 3.002055 27 C 3.550032 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211044 4.366357 3.844355 4.425840 4.668437 31 C 3.562089 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592408 7.549272 33 H 1.080677 2.849114 3.520933 4.803421 5.819470 34 H 4.344878 2.658616 1.921397 2.477939 3.055816 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078772 5.685384 5.840866 4.953358 5.698306 37 H 8.525793 6.466339 6.754325 6.299349 7.053579 38 H 9.985321 8.252249 8.484254 8.258642 8.859304 39 H 8.535025 7.239669 6.881935 7.045990 7.166449 40 H 6.780910 5.113677 4.579123 4.582303 4.737395 41 H 3.848322 3.800559 2.722160 3.875281 3.838662 42 H 5.322074 6.092906 5.430977 6.189672 6.111661 43 H 4.878651 5.049174 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980580 4.209302 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869413 7.215877 6.518811 10.425981 7.312502 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409049 7.713494 32 H 6.746700 7.906521 7.008221 8.765008 7.076461 33 H 5.678327 7.567060 7.153448 11.179726 8.001359 34 H 2.419864 4.139246 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673396 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830650 10.570263 43 H 6.509122 8.763073 8.638182 13.544645 9.826015 44 H 3.363230 5.083693 4.955443 9.800544 6.064519 45 H 2.555791 3.869171 3.483061 8.044732 4.413093 46 H 2.756332 4.799405 4.170784 8.520721 5.052548 47 H 2.703540 4.533557 4.422008 9.434067 5.597925 48 H 3.435153 5.727326 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952579 7.852896 6.652471 27 C 8.630689 9.525120 9.274491 8.063487 6.994380 28 C 10.016998 10.909608 10.633865 9.402263 8.360057 29 C 10.782032 11.775750 11.626899 10.449274 9.323759 30 C 10.267621 11.364511 11.379547 10.294626 9.076250 31 C 8.911632 10.035009 10.112536 9.078755 7.825606 32 H 7.833503 8.262564 7.985581 7.237001 6.752369 33 H 9.006958 9.962071 10.018092 9.124996 8.078400 34 H 5.034724 5.924457 5.771272 4.663882 3.474736 35 H 6.797652 8.063942 8.384045 7.524714 6.151400 36 H 2.939959 4.261349 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957416 8.575010 7.312898 6.347450 42 H 11.860705 12.842027 12.663807 11.466451 10.364402 43 H 11.002212 12.151967 12.249966 11.210267 9.958376 44 H 7.010204 8.165113 8.485537 7.726562 6.498070 45 H 5.332115 6.430310 6.739190 6.041057 4.859677 46 H 6.416948 7.395894 7.258207 6.091593 4.864248 47 H 6.812164 7.961310 8.093344 7.110865 5.799160 48 H 7.819359 8.911869 8.890890 7.766405 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518662 5.426519 6.208432 6.996538 7.068760 33 H 3.021507 3.488296 3.856521 3.849263 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273040 9.075985 10.449160 11.099940 10.460604 38 H 9.977500 10.544087 11.929475 12.766793 12.311243 39 H 8.079403 8.103764 9.386933 10.526603 10.514686 40 H 5.843023 6.072475 7.416196 8.426689 8.268090 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025623 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330316 3.686161 4.787792 5.493328 5.259844 47 H 4.009939 4.749544 5.680968 6.004332 5.435864 48 H 2.665376 3.207376 3.967857 4.285567 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379479 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962744 4.917595 0.000000 35 H 2.820979 7.100333 4.723516 3.483238 0.000000 36 H 7.827508 8.709918 8.492817 5.178803 5.218629 37 H 9.080979 8.294923 9.184200 5.563720 6.814671 38 H 10.967080 9.010725 10.799639 6.946768 8.936833 39 H 9.377397 7.290209 9.403180 4.963129 8.061232 40 H 7.075554 6.407515 7.500459 2.706047 5.604037 41 H 3.371138 5.065900 4.067389 3.174848 4.530689 42 H 3.392059 7.756111 4.611527 6.933902 6.070354 43 H 2.137623 7.874472 3.951332 6.553311 4.571487 44 H 2.793324 5.162499 2.691728 3.639877 2.570029 45 H 4.094746 4.608419 3.796234 2.550677 3.053240 46 H 4.261330 7.302313 6.149638 2.621646 3.063677 47 H 4.435081 8.525006 6.747796 3.870365 2.518517 48 H 3.081857 7.766878 5.619696 3.722219 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324996 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735954 9.997408 7.251268 5.383580 42 H 11.086562 12.184478 13.837504 11.501678 9.447774 43 H 9.711807 11.111842 13.067894 11.482238 9.190483 44 H 5.969987 7.012857 8.966436 8.252735 6.073694 45 H 4.768287 5.425340 7.242697 6.626232 4.572170 46 H 5.815613 6.862950 8.427186 6.311207 3.969926 47 H 5.433503 7.012978 8.901665 7.516340 5.117793 48 H 6.732506 8.112564 9.909020 8.020448 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504918 0.000000 45 H 4.540653 7.163325 6.065252 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759627 4.398000 47 H 4.917460 6.927964 6.017023 4.916233 4.842945 48 H 3.562376 5.190800 4.589622 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947678275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403735500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000008 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1276 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1276 219. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000247 -0.000003157 -0.000002018 2 9 -0.000000462 -0.000001514 -0.000000884 3 9 0.000002263 0.000002955 0.000001405 4 8 0.000000642 0.000000808 0.000000390 5 7 -0.000002090 0.000000694 0.000000991 6 7 -0.000002330 0.000001425 0.000001469 7 7 -0.000002837 0.000002303 0.000002204 8 7 0.000000418 -0.000000976 -0.000000721 9 7 -0.000000001 0.000001722 0.000001110 10 6 -0.000002791 0.000002367 0.000002154 11 6 -0.000002413 0.000001234 0.000001409 12 6 -0.000001474 -0.000000353 0.000000104 13 6 0.000000169 -0.000000097 -0.000000124 14 6 0.000000814 -0.000001272 -0.000001015 15 6 0.000002401 -0.000001059 -0.000001257 16 6 0.000000390 -0.000001679 -0.000001183 17 6 -0.000000434 -0.000002755 -0.000001706 18 6 -0.000000006 -0.000001517 -0.000001005 19 6 0.000000093 0.000001105 0.000000838 20 6 -0.000000025 -0.000000853 -0.000000530 21 6 -0.000000820 -0.000001288 -0.000000699 22 6 -0.000000808 -0.000000633 -0.000000228 23 6 -0.000000040 0.000000498 0.000000313 24 6 0.000000754 0.000000949 0.000000395 25 6 0.000000714 0.000000296 -0.000000007 26 6 0.000000546 0.000000311 0.000000060 27 6 0.000001269 0.000001459 0.000000649 28 6 0.000001572 0.000001850 0.000000851 29 6 0.000001240 0.000001137 0.000000450 30 6 0.000000551 -0.000000009 -0.000000131 31 6 0.000000211 -0.000000413 -0.000000310 32 1 -0.000003094 0.000003096 0.000002751 33 1 -0.000002314 0.000000837 0.000001082 34 1 0.000000564 0.000000475 0.000000182 35 1 0.000000394 -0.000001972 -0.000001395 36 1 -0.000000761 -0.000003398 -0.000002052 37 1 -0.000001401 -0.000002161 -0.000001101 38 1 -0.000001368 -0.000000999 -0.000000324 39 1 0.000001358 0.000001813 0.000000886 40 1 0.000001321 0.000000638 0.000000120 41 1 0.000001539 0.000002035 0.000000970 42 1 0.000001502 0.000001471 0.000000614 43 1 0.000000239 -0.000000604 -0.000000454 44 1 -0.000001875 -0.000001026 -0.000000231 45 1 -0.000001750 -0.000000667 -0.000000033 46 1 0.000002817 -0.000000354 -0.000000891 47 1 0.000002835 -0.000001888 -0.000001906 48 1 0.000002723 -0.000000836 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000022 Search for a local minimum. Step number 63 out of a maximum of 270 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 63 Trust test= 0.00D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00251 0.00303 0.00342 0.00464 0.00689 Eigenvalues --- 0.00873 0.00968 0.01468 0.01576 0.01651 Eigenvalues --- 0.01810 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02242 0.02275 0.02293 0.02437 Eigenvalues --- 0.02488 0.02563 0.03234 0.03556 0.04577 Eigenvalues --- 0.04806 0.04871 0.05143 0.05522 0.05546 Eigenvalues --- 0.05640 0.06021 0.06612 0.06683 0.07259 Eigenvalues --- 0.07624 0.08448 0.08467 0.09440 0.12519 Eigenvalues --- 0.15019 0.15620 0.15780 0.15896 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16026 0.16087 0.16122 0.16873 0.18044 Eigenvalues --- 0.19304 0.20161 0.20726 0.22003 0.22122 Eigenvalues --- 0.22680 0.22972 0.23431 0.23662 0.23958 Eigenvalues --- 0.24335 0.24708 0.24913 0.24958 0.25012 Eigenvalues --- 0.25105 0.25709 0.25770 0.25877 0.26992 Eigenvalues --- 0.28164 0.29249 0.30179 0.30381 0.30781 Eigenvalues --- 0.32654 0.33520 0.34394 0.34474 0.34539 Eigenvalues --- 0.34667 0.34708 0.34965 0.35154 0.35305 Eigenvalues --- 0.35361 0.35390 0.35397 0.35433 0.35471 Eigenvalues --- 0.35799 0.35918 0.36066 0.36535 0.37348 Eigenvalues --- 0.40204 0.41201 0.42062 0.42296 0.42316 Eigenvalues --- 0.43116 0.43763 0.45375 0.46013 0.46456 Eigenvalues --- 0.46578 0.46948 0.47030 0.47220 0.47479 Eigenvalues --- 0.47942 0.47985 0.49301 0.49710 0.52210 Eigenvalues --- 0.52627 0.54125 0.54261 0.55866 0.59395 Eigenvalues --- 0.63947 0.67716 1.25992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.30566174D-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= 2.50892181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 -0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01485 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 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0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.682777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980901 6.702270 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455999 9.486248 0.047733 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085113 11.153077 5.099840 6 7 0 2.101567 10.866818 5.939409 7 7 0 2.715607 12.471324 4.466381 8 7 0 -0.528668 7.361638 6.475025 9 7 0 3.815388 4.272249 11.916712 10 6 0 3.051865 11.684257 5.520919 11 6 0 1.469574 12.101881 4.227249 12 6 0 -0.145203 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319435 4.369446 15 6 0 -1.374618 7.097055 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201516 7.295682 8.059294 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017361 4.743810 11.213990 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089397 6.421215 10.051807 22 6 0 0.857897 5.858340 10.892275 23 6 0 2.035993 5.322362 10.351027 24 6 0 2.253846 5.357328 8.966503 25 6 0 1.297093 5.919463 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807273 0.734076 29 6 0 0.385401 10.606024 0.126389 30 6 0 -0.757883 10.929728 0.851250 31 6 0 -0.900401 10.449182 2.143917 32 1 0 4.021027 11.717447 5.999913 33 1 0 0.817812 12.487734 3.456414 34 1 0 0.858015 7.949086 5.349002 35 1 0 -2.243731 8.952914 4.122443 36 1 0 -2.739550 7.102782 8.976850 37 1 0 -0.985802 6.855616 10.483150 38 1 0 0.698115 5.838330 11.965389 39 1 0 3.166906 4.942162 8.552160 40 1 0 1.457188 5.942083 7.062406 41 1 0 1.969913 8.712420 2.474864 42 1 0 0.533515 10.963862 -0.886768 43 1 0 -1.539960 11.550725 0.427234 44 1 0 -0.972771 11.058202 4.869081 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494572 6.482808 3.647958 47 1 0 -2.270155 6.489645 3.598489 48 1 0 -1.344989 7.410124 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241342 4.794557 0.000000 5 N 5.411582 3.866806 5.493763 2.823404 0.000000 6 N 5.907177 5.167366 6.061637 3.048716 1.349074 7 N 7.601613 5.285947 5.338775 4.404492 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344011 9 N 9.345494 12.620228 13.034814 8.925613 10.063297 10 C 7.189298 5.813295 5.928074 3.984777 2.080283 11 C 6.561154 3.982410 5.028212 3.741046 1.345160 12 C 4.052710 3.007085 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744767 3.804662 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298883 9.522402 4.944302 5.868543 18 C 2.542001 6.308368 8.758312 4.030753 5.284957 19 C 8.184973 11.505573 12.144593 7.892482 9.066153 20 C 3.980358 7.582251 9.429883 4.688937 5.977461 21 C 4.701046 8.665371 10.768239 6.001728 6.949243 22 C 6.075625 9.886384 11.546417 6.880403 7.850998 23 C 6.760273 10.151400 11.120801 6.682554 7.904200 24 C 6.290454 9.249931 9.830224 5.534750 7.064540 25 C 4.973134 7.935801 8.914520 4.405277 6.053739 26 C 5.253767 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645774 3.574697 28 C 7.601943 4.082922 1.345633 4.032274 4.575817 29 C 7.846448 3.620577 2.355305 4.944934 5.052136 30 C 6.923783 2.347130 3.613629 4.795718 4.636489 31 C 5.591256 1.356130 4.072672 3.683523 3.629768 32 H 7.980756 6.887599 6.546449 4.704043 3.122217 33 H 6.737328 3.365108 4.828217 4.230254 2.133918 34 H 4.084737 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210716 10.602064 6.005776 6.787057 37 H 4.427398 8.674018 11.298856 6.505021 7.192836 38 H 6.777672 10.747564 12.586817 7.899424 8.690918 39 H 7.115920 9.693860 9.668474 5.729893 7.404583 40 H 4.910860 7.321499 7.922397 3.570892 5.580732 41 H 6.562428 4.515194 2.593464 2.246668 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364748 2.559586 4.513732 5.765777 5.374233 44 H 4.113812 2.312375 6.121511 3.364315 2.072953 45 H 3.469332 3.842017 6.736499 2.721302 2.045092 46 H 4.222534 4.647729 5.539688 2.600252 5.139531 47 H 3.519093 4.381248 6.627522 3.931325 5.937969 48 H 4.645654 3.477943 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377214 0.000000 9 N 9.063866 11.132914 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222024 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465220 13 C 3.270288 4.339884 2.937315 9.935287 4.233388 14 C 4.596664 5.838251 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329338 6.704325 16 C 4.700648 6.391756 1.303979 8.880388 5.958216 17 C 5.980255 7.992146 2.304926 7.760409 7.300751 18 C 5.189656 7.306775 1.376115 6.856585 6.492206 19 C 8.133333 10.263321 6.471872 1.163200 8.976752 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440150 8.698785 3.724342 4.831487 7.622080 22 C 7.152793 9.406102 4.867706 3.508833 8.222304 23 C 7.085737 9.284320 5.075384 2.592364 8.052060 24 C 6.288161 8.430496 4.238762 3.509920 7.248374 25 C 5.472116 7.641840 2.858100 4.832864 6.568518 26 C 3.967340 4.235142 4.396091 11.257935 4.550648 27 C 4.298806 4.257278 5.160078 11.410080 4.602546 28 C 5.365826 4.786299 6.515091 12.719895 5.417918 29 C 6.066667 5.267327 7.187959 13.816412 6.113393 30 C 5.836932 5.245076 6.664132 13.699681 6.073656 31 C 4.857159 4.749570 5.331943 12.486020 5.343216 32 H 2.100370 2.150389 6.316528 9.512191 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226168 4.967927 1.880402 8.087026 4.335209 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843276 8.883936 3.348751 7.721524 8.153151 37 H 6.801998 9.024307 4.065722 5.637403 8.015128 38 H 7.972941 10.212835 5.828340 3.488893 9.013667 39 H 6.562238 8.578202 4.881150 3.491349 7.393072 40 H 5.092088 7.138204 2.510732 5.649224 6.155627 41 H 4.081891 4.318745 4.905997 10.595725 4.391001 42 H 7.004634 5.974125 8.264397 14.814772 6.922391 43 H 6.641727 5.939030 7.426099 14.617253 6.859178 44 H 3.260949 3.970292 4.054735 10.892416 4.124868 45 H 2.521962 4.199696 2.742487 9.135005 3.758381 46 H 5.586612 6.843784 2.960712 9.583038 6.568126 47 H 6.614493 7.835276 3.473847 10.542462 7.681383 48 H 6.030952 6.810604 4.158689 11.273445 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611853 4.330138 4.227555 3.662337 4.346442 19 C 10.264084 8.881975 8.853047 8.890329 9.230021 20 C 7.309187 5.297181 5.226716 4.916640 5.465134 21 C 8.284072 6.321254 6.463226 6.130107 6.765055 22 C 9.153061 7.397248 7.524131 7.324428 7.873304 23 C 9.153326 7.595887 7.556897 7.515572 7.904611 24 C 8.280375 6.770119 6.534340 6.570258 6.832692 25 C 7.315904 5.579835 5.285411 5.210333 5.525040 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557784 2.529089 3.631872 3.688789 28 C 4.181299 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047839 4.346676 5.135767 5.140032 30 C 4.211041 4.366357 3.844356 4.425841 4.668440 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819476 34 H 4.344887 2.658616 1.921397 2.477939 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953359 5.698309 37 H 8.525753 6.466306 6.754306 6.299342 7.053583 38 H 9.985291 8.252224 8.484240 8.258637 8.859308 39 H 8.535067 7.239690 6.881950 7.045994 7.166443 40 H 6.780957 5.113706 4.579143 4.582309 4.737387 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092905 5.430977 6.189674 6.111665 43 H 4.878646 5.049174 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980587 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525327 12.815135 9.497482 30 C 5.864281 8.200382 7.933935 12.645332 9.045846 31 C 4.513291 6.828554 6.574300 11.409047 7.713492 32 H 6.746703 7.906523 7.008225 8.765019 7.076467 33 H 5.678327 7.567050 7.153444 11.179730 8.001358 34 H 2.419865 4.139246 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544644 9.826013 44 H 3.363225 5.083683 4.955436 9.800539 6.064513 45 H 2.555791 3.869164 3.483056 8.044727 4.413088 46 H 2.756332 4.799408 4.170784 8.520718 5.052548 47 H 2.703542 4.533563 4.422011 9.434067 5.597927 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952578 7.852905 6.652481 27 C 8.630679 9.525112 9.274491 8.063496 6.994391 28 C 10.016988 10.909599 10.633865 9.402273 8.360067 29 C 10.782022 11.775741 11.626899 10.449283 9.323768 30 C 10.267610 11.364502 11.379546 10.294634 9.076259 31 C 8.911620 10.034999 10.112535 9.078763 7.825614 32 H 7.833486 8.262550 7.985591 7.237036 6.752404 33 H 9.006936 9.962053 10.018094 9.125019 8.078423 34 H 5.034715 5.924449 5.771271 4.663890 3.474746 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312909 6.347461 42 H 11.860695 12.842018 12.663807 11.466460 10.364412 43 H 11.002201 12.151957 12.249964 11.210274 9.958384 44 H 7.010182 8.165095 8.485532 7.726570 6.498081 45 H 5.332092 6.430291 6.739184 6.041066 4.859690 46 H 6.416950 7.395896 7.258205 6.091587 4.864241 47 H 6.812173 7.961317 8.093345 7.110858 5.799152 48 H 7.819360 8.911869 8.890888 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426507 6.208416 6.996522 7.068748 33 H 3.021515 3.488309 3.856533 3.849270 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291476 9.588157 10.018417 9.197711 37 H 8.273022 9.075968 10.449142 11.099922 10.460585 38 H 9.977486 10.544073 11.929460 12.766778 12.311228 39 H 8.079418 8.103782 9.386951 10.526620 10.514701 40 H 5.843043 6.072497 7.416217 8.426709 8.268108 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412154 46 H 3.330318 3.686166 4.787798 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435866 48 H 2.665377 3.207378 3.967860 4.285570 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962748 4.917604 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827505 8.709919 8.492805 5.178802 5.218629 37 H 9.080959 8.294887 9.184160 5.563705 6.814664 38 H 10.967065 9.010697 10.799608 6.946757 8.936828 39 H 9.377412 7.290266 9.403219 4.963144 8.061236 40 H 7.075571 6.407573 7.500502 2.706072 5.604043 41 H 3.371138 5.065888 4.067404 3.174849 4.530689 42 H 3.392059 7.756094 4.611533 6.933902 6.070354 43 H 2.137623 7.874461 3.951330 6.553312 4.571486 44 H 2.793324 5.162500 2.691723 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550676 3.053243 46 H 4.261333 7.302312 6.149648 2.621644 3.063677 47 H 4.435081 8.525006 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619703 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735938 9.997395 7.251287 5.383604 42 H 11.086562 12.184459 13.837489 11.501695 9.447794 43 H 9.711804 11.111822 13.067879 11.482253 9.190499 44 H 5.969977 7.012822 8.966410 8.252754 6.073718 45 H 4.768280 5.425304 7.242669 6.626252 4.572198 46 H 5.815616 6.862955 8.427189 6.311198 3.969914 47 H 5.433510 7.012992 8.901677 7.516329 5.117777 48 H 6.732510 8.112566 9.909022 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504919 0.000000 45 H 4.540651 7.163324 6.065253 1.773537 0.000000 46 H 3.524344 6.457596 6.095053 4.759626 4.397999 47 H 4.917463 6.927967 6.017024 4.916231 4.842946 48 H 3.562377 5.190805 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948730924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404788058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2794 388. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000293 -0.000003136 -0.000001989 2 9 -0.000000475 -0.000001508 -0.000000878 3 9 0.000002282 0.000002942 0.000001398 4 8 0.000000698 0.000000791 0.000000431 5 7 -0.000002081 0.000000720 0.000001070 6 7 -0.000002387 0.000001499 0.000001410 7 7 -0.000002740 0.000002301 0.000002199 8 7 0.000000394 -0.000000909 -0.000000793 9 7 0.000000033 0.000001696 0.000001138 10 6 -0.000002774 0.000002346 0.000002208 11 6 -0.000002530 0.000001122 0.000001352 12 6 -0.000001375 -0.000000279 0.000000107 13 6 0.000000047 -0.000000103 -0.000000129 14 6 0.000000817 -0.000001232 -0.000001063 15 6 0.000002378 -0.000001097 -0.000001288 16 6 0.000000485 -0.000001752 -0.000001152 17 6 -0.000000399 -0.000002735 -0.000001684 18 6 -0.000000005 -0.000001553 -0.000001013 19 6 -0.000000130 0.000001243 0.000000655 20 6 -0.000000029 -0.000000846 -0.000000589 21 6 -0.000000783 -0.000001324 -0.000000642 22 6 -0.000000769 -0.000000673 -0.000000265 23 6 0.000000094 0.000000426 0.000000345 24 6 0.000000756 0.000000958 0.000000545 25 6 0.000000731 0.000000314 0.000000017 26 6 0.000000599 0.000000282 0.000000059 27 6 0.000001222 0.000001454 0.000000698 28 6 0.000001550 0.000001859 0.000000846 29 6 0.000001258 0.000001121 0.000000447 30 6 0.000000509 -0.000000005 -0.000000109 31 6 0.000000244 -0.000000411 -0.000000317 32 1 -0.000003090 0.000003104 0.000002766 33 1 -0.000002312 0.000000862 0.000001065 34 1 0.000000584 0.000000483 0.000000150 35 1 0.000000393 -0.000001981 -0.000001377 36 1 -0.000000802 -0.000003386 -0.000002049 37 1 -0.000001424 -0.000002198 -0.000001090 38 1 -0.000001393 -0.000001019 -0.000000352 39 1 0.000001343 0.000001853 0.000000878 40 1 0.000001345 0.000000655 0.000000121 41 1 0.000001545 0.000002036 0.000000968 42 1 0.000001502 0.000001472 0.000000606 43 1 0.000000240 -0.000000601 -0.000000455 44 1 -0.000001865 -0.000001022 -0.000000211 45 1 -0.000001763 -0.000000699 -0.000000065 46 1 0.000002815 -0.000000351 -0.000000889 47 1 0.000002838 -0.000001883 -0.000001900 48 1 0.000002720 -0.000000838 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000026 Search for a local minimum. Step number 64 out of a maximum of 270 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 64 DE= -3.59D-11 DEPred=-5.68D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00309 0.00445 0.00707 Eigenvalues --- 0.00869 0.00967 0.01470 0.01574 0.01651 Eigenvalues --- 0.01810 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02222 0.02230 Eigenvalues --- 0.02236 0.02243 0.02274 0.02294 0.02440 Eigenvalues --- 0.02487 0.02561 0.03236 0.03556 0.04578 Eigenvalues --- 0.04804 0.04870 0.05140 0.05524 0.05550 Eigenvalues --- 0.05640 0.06020 0.06609 0.06686 0.07309 Eigenvalues --- 0.07658 0.08447 0.08469 0.09442 0.12536 Eigenvalues --- 0.15083 0.15655 0.15784 0.15897 0.15978 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16027 0.16086 0.16123 0.16900 0.18027 Eigenvalues --- 0.19311 0.20177 0.20695 0.22010 0.22135 Eigenvalues --- 0.22674 0.22973 0.23433 0.23660 0.23962 Eigenvalues --- 0.24349 0.24710 0.24912 0.24959 0.25013 Eigenvalues --- 0.25105 0.25709 0.25785 0.25877 0.27036 Eigenvalues --- 0.28145 0.29260 0.30177 0.30396 0.30788 Eigenvalues --- 0.32679 0.33534 0.34399 0.34475 0.34543 Eigenvalues --- 0.34667 0.34715 0.34965 0.35160 0.35305 Eigenvalues --- 0.35361 0.35390 0.35397 0.35433 0.35472 Eigenvalues --- 0.35804 0.35918 0.36073 0.36536 0.37351 Eigenvalues --- 0.40157 0.41207 0.42097 0.42293 0.42326 Eigenvalues --- 0.43150 0.43761 0.45375 0.46077 0.46461 Eigenvalues --- 0.46590 0.46951 0.47051 0.47226 0.47487 Eigenvalues --- 0.47943 0.47989 0.49306 0.49764 0.52210 Eigenvalues --- 0.52636 0.54114 0.54250 0.55892 0.59409 Eigenvalues --- 0.64048 0.67749 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.34998438D-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= 2.56642514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001878 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.339653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980899 6.702271 2 9 0 -2.021071 10.794858 2.824873 3 9 0 2.455989 9.486233 0.047726 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085119 11.153076 5.099841 6 7 0 2.101566 10.866818 5.939419 7 7 0 2.715626 12.471307 4.466380 8 7 0 -0.528668 7.361644 6.475028 9 7 0 3.815392 4.272255 11.916712 10 6 0 3.051872 11.684248 5.520927 11 6 0 1.469591 12.101869 4.227243 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387758 8.319441 4.369448 15 6 0 -1.374624 7.097061 3.444433 16 6 0 -1.518757 7.871980 5.797060 17 6 0 -2.201518 7.295679 8.059294 18 6 0 -0.887687 7.036533 7.763088 19 6 0 3.017364 4.743816 11.213991 20 6 0 0.112754 6.453841 8.663788 21 6 0 -0.089412 6.421185 10.051805 22 6 0 0.857883 5.858312 10.892273 23 6 0 2.035995 5.322366 10.351028 24 6 0 2.253863 5.357363 8.966507 25 6 0 1.297109 5.919496 8.134989 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199045 9.328119 2.028188 28 6 0 1.343964 9.807263 0.734070 29 6 0 0.385394 10.606017 0.126384 30 6 0 -0.757886 10.929727 0.851248 31 6 0 -0.900403 10.449184 2.143916 32 1 0 4.021031 11.717436 5.999928 33 1 0 0.817837 12.487720 3.456401 34 1 0 0.858014 7.949091 5.349003 35 1 0 -2.243732 8.952922 4.122447 36 1 0 -2.739554 7.102777 8.976848 37 1 0 -0.985830 6.855560 10.483147 38 1 0 0.698089 5.838278 11.965384 39 1 0 3.166936 4.942222 8.552166 40 1 0 1.457216 5.942139 7.062413 41 1 0 1.969906 8.712413 2.474860 42 1 0 0.533507 10.963852 -0.886774 43 1 0 -1.539963 11.550724 0.427232 44 1 0 -0.972766 11.058211 4.869078 45 1 0 -0.281768 10.076406 6.174458 46 1 0 -0.494578 6.482814 3.647957 47 1 0 -2.270162 6.489652 3.598495 48 1 0 -1.344999 7.410130 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624298 4.241341 4.794557 0.000000 5 N 5.411588 3.866808 5.493771 2.823401 0.000000 6 N 5.907177 5.167369 6.061656 3.048719 1.349074 7 N 7.601619 5.285955 5.338781 4.404481 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344008 9 N 9.345495 12.620229 13.034814 8.925614 10.063291 10 C 7.189300 5.813301 5.928093 3.984773 2.080283 11 C 6.561164 3.982416 5.028210 3.741034 1.345160 12 C 4.052718 3.007084 5.792980 2.422948 1.441841 13 C 4.016831 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985713 5.900261 2.441155 3.831198 15 C 3.744763 3.804661 5.649722 2.944307 5.024138 16 C 1.735873 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298887 9.522402 4.944304 5.868549 18 C 2.542001 6.308370 8.758312 4.030755 5.284958 19 C 8.184974 11.505574 12.144593 7.892483 9.066147 20 C 3.980358 7.582253 9.429883 4.688938 5.977460 21 C 4.701045 8.665383 10.768249 6.001740 6.949264 22 C 6.075625 9.886394 11.546426 6.880413 7.851015 23 C 6.760274 10.151402 11.120801 6.682555 7.904196 24 C 6.290456 9.249923 9.830213 5.534740 7.064514 25 C 4.973136 7.935793 8.914508 4.405265 6.053712 26 C 5.253769 2.376527 3.627470 2.356603 2.962343 27 C 6.423371 3.627006 2.350987 2.645774 3.574702 28 C 7.601943 4.082922 1.345633 4.032274 4.575824 29 C 7.846448 3.620577 2.355306 4.944934 5.052144 30 C 6.923785 2.347130 3.613629 4.795718 4.636496 31 C 5.591259 1.356130 4.072672 3.683523 3.629773 32 H 7.980755 6.887605 6.546475 4.704041 3.122217 33 H 6.737342 3.365116 4.828202 4.230239 2.133918 34 H 4.084738 4.770613 5.746292 0.978242 3.221674 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210720 10.602064 6.005779 6.787064 37 H 4.427397 8.674039 11.298875 6.505041 7.192876 38 H 6.777671 10.747579 12.586833 7.899439 8.690947 39 H 7.115922 9.693846 9.668453 5.729874 7.404541 40 H 4.910864 7.321482 7.922373 3.570864 5.580683 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885291 4.508963 2.598573 5.989638 6.014951 43 H 7.364750 2.559586 4.513732 5.765777 5.374240 44 H 4.113825 2.312374 6.121512 3.364315 2.072954 45 H 3.469338 3.842013 6.736502 2.721303 2.045092 46 H 4.222530 4.647728 5.539679 2.600254 5.139529 47 H 3.519085 4.381249 6.627515 3.931326 5.937969 48 H 4.645649 3.477941 4.927403 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414890 6.377206 0.000000 9 N 9.063856 11.132896 7.617552 0.000000 10 C 1.321517 1.358158 5.693459 9.819708 0.000000 11 C 2.203699 1.321466 5.613850 11.222013 2.086058 12 C 2.428839 3.594595 3.342184 9.957941 3.465220 13 C 3.270291 4.339881 2.937315 9.935288 4.233389 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830595 3.157554 10.329342 6.704325 16 C 4.700645 6.391754 1.303979 8.880389 5.958212 17 C 5.980254 7.992150 2.304925 7.760410 7.300750 18 C 5.189652 7.306772 1.376115 6.856586 6.492201 19 C 8.133324 10.263304 6.471873 1.163200 8.976735 20 C 5.554451 7.784798 2.454832 5.389838 6.772972 21 C 6.440167 8.698803 3.724345 4.831487 7.622096 22 C 7.152807 9.406115 4.867708 3.508833 8.222315 23 C 7.085728 9.284306 5.075384 2.592364 8.052045 24 C 6.288128 8.430455 4.238760 3.509920 7.248332 25 C 5.472082 7.641800 2.858098 4.832864 6.568476 26 C 3.967349 4.235143 4.396090 11.257935 4.550656 27 C 4.298821 4.257279 5.160077 11.410080 4.602558 28 C 5.365843 4.786306 6.515090 12.719896 5.417935 29 C 6.066683 5.267338 7.187958 13.816413 6.113410 30 C 5.836943 5.245087 6.664132 13.699682 6.073670 31 C 4.857167 4.749577 5.331943 12.486021 5.343226 32 H 2.100370 2.150389 6.316517 9.512168 1.081578 33 H 3.231201 2.149868 6.099331 12.167829 3.146228 34 H 3.226166 4.967915 1.880402 8.087027 4.335201 35 H 5.083896 6.090366 3.317868 10.925758 6.120402 36 H 6.843276 8.883942 3.348751 7.721526 8.153152 37 H 6.802034 9.024349 4.065727 5.637402 8.015166 38 H 7.972968 10.212864 5.828344 3.488892 9.013694 39 H 6.562187 8.578138 4.881146 3.491350 7.393008 40 H 5.092030 7.138138 2.510727 5.649223 6.155561 41 H 4.081906 4.318742 4.905995 10.595725 4.391011 42 H 7.004651 5.974138 8.264396 14.814772 6.922410 43 H 6.641737 5.939043 7.426099 14.617253 6.859192 44 H 3.260947 3.970294 4.054738 10.892419 4.124868 45 H 2.521959 4.199696 2.742487 9.135008 3.758379 46 H 5.586614 6.843776 2.960715 9.583044 6.568124 47 H 6.614493 7.835273 3.473847 10.542464 7.681382 48 H 6.030958 6.810603 4.158691 11.273449 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159688 4.731844 4.781989 3.914749 4.692563 18 C 6.611853 4.330143 4.227557 3.662338 4.346441 19 C 10.264074 8.881976 8.853048 8.890330 9.230024 20 C 7.309184 5.297185 5.226718 4.916641 5.465134 21 C 8.284093 6.321276 6.463238 6.130111 6.765053 22 C 9.153077 7.397266 7.524142 7.324432 7.873303 23 C 9.153318 7.595889 7.556899 7.515573 7.904614 24 C 8.280343 6.770105 6.534331 6.570256 6.832698 25 C 7.315871 5.579820 5.285401 5.210331 5.525046 26 C 3.187442 2.502643 1.520224 2.534737 3.002054 27 C 3.550032 3.557786 2.529089 3.631870 3.688785 28 C 4.181298 4.690722 3.804158 4.784547 4.699147 29 C 4.497788 5.047840 4.346676 5.135766 5.140027 30 C 4.211047 4.366358 3.844355 4.425840 4.668436 31 C 3.562091 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592407 7.549272 33 H 1.080677 2.849115 3.520932 4.803421 5.819470 34 H 4.344875 2.658616 1.921397 2.477939 3.055816 35 H 4.869869 2.746769 2.170312 1.093160 2.158534 36 H 8.078774 5.685385 5.840867 4.953358 5.698305 37 H 8.525796 6.466342 6.754327 6.299350 7.053579 38 H 9.985320 8.252250 8.484256 8.258642 8.859305 39 H 8.535016 7.239664 6.881933 7.045990 7.166452 40 H 6.780902 5.113673 4.579120 4.582304 4.737398 41 H 3.848320 3.800560 2.722160 3.875281 3.838661 42 H 5.322077 6.092906 5.430977 6.189672 6.111660 43 H 4.878654 5.049174 4.694441 5.099552 5.382003 44 H 2.732450 1.090612 2.193258 2.814730 4.228689 45 H 3.310802 1.091172 2.181881 2.751036 4.186152 46 H 5.980579 4.209302 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869412 7.215877 6.518811 10.425981 7.312502 28 C 6.129792 8.516889 7.878090 11.758721 8.697227 29 C 6.577029 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200385 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713494 32 H 6.746698 7.906519 7.008216 8.764997 7.076455 33 H 5.678328 7.567062 7.153448 11.179722 8.001358 34 H 2.419865 4.139247 3.115774 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727839 4.584665 2.162944 38 H 6.862840 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509121 8.763073 8.638182 13.544645 9.826014 44 H 3.363231 5.083695 4.955444 9.800542 6.064519 45 H 2.555791 3.869172 3.483061 8.044730 4.413093 46 H 2.756332 4.799405 4.170785 8.520723 5.052550 47 H 2.703540 4.533555 4.422008 9.434068 5.597925 48 H 3.435153 5.727326 5.397952 10.191632 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952579 7.852895 6.652470 27 C 8.630690 9.525122 9.274492 8.063486 6.994379 28 C 10.016999 10.909609 10.633865 9.402263 8.360056 29 C 10.782033 11.775751 11.626899 10.449273 9.323758 30 C 10.267622 11.364512 11.379547 10.294625 9.076249 31 C 8.911632 10.035010 10.112536 9.078754 7.825605 32 H 7.833499 8.262558 7.985572 7.236988 6.752358 33 H 9.006959 9.962070 10.018088 9.124990 8.078395 34 H 5.034726 5.924458 5.771272 4.663881 3.474735 35 H 6.797652 8.063942 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179280 8.957417 8.575011 7.312898 6.347449 42 H 11.860706 12.842028 12.663807 11.466450 10.364402 43 H 11.002213 12.151967 12.249966 11.210266 9.958375 44 H 7.010205 8.165114 8.485536 7.726559 6.498068 45 H 5.332116 6.430311 6.739188 6.041054 4.859674 46 H 6.416949 7.395895 7.258209 6.091596 4.864250 47 H 6.812164 7.961310 8.093346 7.110867 5.799162 48 H 7.819360 8.911870 8.890892 7.766407 6.490079 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518664 5.426523 6.208438 6.996544 7.068765 33 H 3.021506 3.488293 3.856519 3.849263 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273042 9.075987 10.449162 11.099942 10.460606 38 H 9.977501 10.544089 11.929477 12.766794 12.311244 39 H 8.079401 8.103763 9.386931 10.526602 10.514684 40 H 5.843021 6.072473 7.416194 8.426687 8.268088 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954011 4.025623 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330315 3.686159 4.787790 5.493326 5.259843 47 H 4.009938 4.749542 5.680966 6.004331 5.435863 48 H 2.665376 3.207375 3.967855 4.285565 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379482 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962741 4.917592 0.000000 35 H 2.820979 7.100333 4.723518 3.483238 0.000000 36 H 7.827508 8.709916 8.492819 5.178804 5.218628 37 H 9.080980 8.294922 9.184204 5.563723 6.814671 38 H 10.967081 9.010722 10.799640 6.946770 8.936833 39 H 9.377395 7.290193 9.403171 4.963127 8.061231 40 H 7.075552 6.407502 7.500451 2.706044 5.604037 41 H 3.371138 5.065903 4.067386 3.174848 4.530688 42 H 3.392059 7.756118 4.611527 6.933902 6.070354 43 H 2.137623 7.874477 3.951335 6.553311 4.571486 44 H 2.793324 5.162499 2.691730 3.639878 2.570030 45 H 4.094745 4.608418 3.796235 2.550677 3.053239 46 H 4.261329 7.302312 6.149636 2.621647 3.063677 47 H 4.435080 8.525005 6.747796 3.870365 2.518517 48 H 3.081856 7.766878 5.619696 3.722219 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735957 9.997411 7.251267 5.383578 42 H 11.086562 12.184480 13.837505 11.501676 9.447773 43 H 9.711807 11.111843 13.067895 11.482237 9.190481 44 H 5.969989 7.012860 8.966438 8.252732 6.073691 45 H 4.768288 5.425344 7.242698 6.626228 4.572166 46 H 5.815613 6.862951 8.427187 6.311210 3.969929 47 H 5.433501 7.012976 8.901665 7.516344 5.117797 48 H 6.732506 8.112564 9.909021 8.020450 5.636356 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950428 4.504918 0.000000 45 H 4.540654 7.163325 6.065252 1.773537 0.000000 46 H 3.524337 6.457588 6.095049 4.759628 4.398000 47 H 4.917459 6.927962 6.017022 4.916233 4.842944 48 H 3.562375 5.190799 4.589621 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947897545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403954798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3531 3319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2232 1104. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000169 -0.000003168 -0.000002044 2 9 -0.000000444 -0.000001520 -0.000000912 3 9 0.000002258 0.000002960 0.000001403 4 8 0.000000647 0.000000847 0.000000287 5 7 -0.000002068 0.000000861 0.000000808 6 7 -0.000002187 0.000001360 0.000001661 7 7 -0.000003067 0.000002277 0.000002156 8 7 0.000000429 -0.000000990 -0.000000677 9 7 -0.000000011 0.000001732 0.000001103 10 6 -0.000002799 0.000002311 0.000002153 11 6 -0.000002289 0.000001334 0.000001373 12 6 -0.000001562 -0.000000523 0.000000091 13 6 0.000000246 -0.000000083 -0.000000109 14 6 0.000000794 -0.000001360 -0.000000959 15 6 0.000002427 -0.000001029 -0.000001222 16 6 0.000000294 -0.000001607 -0.000001270 17 6 -0.000000420 -0.000002735 -0.000001747 18 6 -0.000000034 -0.000001543 -0.000000916 19 6 0.000000126 0.000001077 0.000000857 20 6 -0.000000023 -0.000000848 -0.000000518 21 6 -0.000000793 -0.000001287 -0.000000726 22 6 -0.000000751 -0.000000650 -0.000000251 23 6 -0.000000131 0.000000550 0.000000296 24 6 0.000000740 0.000000951 0.000000381 25 6 0.000000737 0.000000262 0.000000048 26 6 0.000000534 0.000000325 0.000000110 27 6 0.000001343 0.000001450 0.000000598 28 6 0.000001552 0.000001842 0.000000888 29 6 0.000001243 0.000001147 0.000000442 30 6 0.000000584 -0.000000019 -0.000000162 31 6 0.000000125 -0.000000355 -0.000000287 32 1 -0.000003087 0.000003102 0.000002754 33 1 -0.000002285 0.000000795 0.000001135 34 1 0.000000523 0.000000463 0.000000247 35 1 0.000000381 -0.000001957 -0.000001393 36 1 -0.000000736 -0.000003410 -0.000002047 37 1 -0.000001420 -0.000002149 -0.000001096 38 1 -0.000001368 -0.000001001 -0.000000338 39 1 0.000001348 0.000001815 0.000000896 40 1 0.000001321 0.000000642 0.000000093 41 1 0.000001539 0.000002033 0.000000974 42 1 0.000001496 0.000001468 0.000000629 43 1 0.000000242 -0.000000610 -0.000000453 44 1 -0.000001879 -0.000000997 -0.000000270 45 1 -0.000001754 -0.000000666 0.000000023 46 1 0.000002806 -0.000000356 -0.000000896 47 1 0.000002825 -0.000001903 -0.000001913 48 1 0.000002722 -0.000000838 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000038 Search for a local minimum. Step number 65 out of a maximum of 270 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 65 DE= 1.05D-11 DEPred=-6.34D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00302 0.00349 0.00469 0.00686 Eigenvalues --- 0.00871 0.00970 0.01469 0.01575 0.01651 Eigenvalues --- 0.01810 0.01907 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02242 0.02275 0.02294 0.02438 Eigenvalues --- 0.02488 0.02564 0.03236 0.03556 0.04577 Eigenvalues --- 0.04806 0.04873 0.05142 0.05521 0.05546 Eigenvalues --- 0.05640 0.06023 0.06612 0.06681 0.07251 Eigenvalues --- 0.07624 0.08448 0.08466 0.09440 0.12520 Eigenvalues --- 0.15019 0.15618 0.15775 0.15895 0.15978 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16025 0.16086 0.16120 0.16869 0.18050 Eigenvalues --- 0.19303 0.20163 0.20725 0.22003 0.22122 Eigenvalues --- 0.22688 0.22972 0.23432 0.23660 0.23955 Eigenvalues --- 0.24337 0.24708 0.24907 0.24957 0.25011 Eigenvalues --- 0.25105 0.25711 0.25759 0.25876 0.27014 Eigenvalues --- 0.28152 0.29252 0.30178 0.30377 0.30771 Eigenvalues --- 0.32655 0.33522 0.34393 0.34472 0.34539 Eigenvalues --- 0.34667 0.34712 0.34964 0.35155 0.35305 Eigenvalues --- 0.35360 0.35389 0.35396 0.35433 0.35472 Eigenvalues --- 0.35799 0.35918 0.36066 0.36543 0.37354 Eigenvalues --- 0.40172 0.41200 0.42061 0.42288 0.42321 Eigenvalues --- 0.43121 0.43778 0.45375 0.46023 0.46461 Eigenvalues --- 0.46588 0.46947 0.47026 0.47220 0.47477 Eigenvalues --- 0.47939 0.47978 0.49300 0.49682 0.52180 Eigenvalues --- 0.52629 0.54114 0.54281 0.55859 0.59392 Eigenvalues --- 0.63942 0.67728 1.25975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.64039473D-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= 2.48997433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.825355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456002 9.486249 0.047735 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085111 11.153079 5.099839 6 7 0 2.101567 10.866821 5.939408 7 7 0 2.715603 12.471329 4.466380 8 7 0 -0.528667 7.361637 6.475026 9 7 0 3.815386 4.272243 11.916711 10 6 0 3.051863 11.684262 5.520917 11 6 0 1.469570 12.101884 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374616 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201515 7.295685 8.059296 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017359 4.743805 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089395 6.421217 10.051808 22 6 0 0.857898 5.858342 10.892276 23 6 0 2.035992 5.322358 10.351027 24 6 0 2.253843 5.357322 8.966502 25 6 0 1.297091 5.919458 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807273 0.734076 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021025 11.717453 5.999910 33 1 0 0.817807 12.487736 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952913 4.122443 36 1 0 -2.739549 7.102786 8.976851 37 1 0 -0.985798 6.855622 10.483151 38 1 0 0.698118 5.838334 11.965389 39 1 0 3.166902 4.942152 8.552159 40 1 0 1.457185 5.942076 7.062406 41 1 0 1.969914 8.712422 2.474866 42 1 0 0.533517 10.963862 -0.886767 43 1 0 -1.539960 11.550723 0.427233 44 1 0 -0.972772 11.058201 4.869081 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494570 6.482808 3.647959 47 1 0 -2.270154 6.489643 3.598490 48 1 0 -1.344987 7.410123 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866805 5.493762 2.823405 0.000000 6 N 5.907175 5.167366 6.061634 3.048717 1.349074 7 N 7.601610 5.285946 5.338775 4.404494 2.190333 8 N 2.553900 5.228561 7.398128 2.731131 4.344013 9 N 9.345494 12.620229 13.034814 8.925614 10.063302 10 C 7.189297 5.813294 5.928072 3.984779 2.080283 11 C 6.561151 3.982409 5.028213 3.741048 1.345160 12 C 4.052707 3.007085 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649729 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505574 12.144593 7.892483 9.066157 20 C 3.980358 7.582252 9.429883 4.688937 5.977463 21 C 4.701046 8.665371 10.768238 6.001727 6.949242 22 C 6.075625 9.886384 11.546416 6.880402 7.850999 23 C 6.760273 10.151401 11.120801 6.682554 7.904204 24 C 6.290454 9.249932 9.830225 5.534752 7.064547 25 C 4.973134 7.935802 8.914521 4.405279 6.053745 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575816 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980755 6.887598 6.546447 4.704044 3.122217 33 H 6.737324 3.365107 4.828219 4.230256 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427398 8.674016 11.298854 6.505019 7.192833 38 H 6.777672 10.747563 12.586816 7.899423 8.690918 39 H 7.115920 9.693862 9.668476 5.729896 7.404592 40 H 4.910860 7.321501 7.922399 3.570895 5.580740 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364747 2.559586 4.513732 5.765777 5.374232 44 H 4.113808 2.312376 6.121512 3.364315 2.072953 45 H 3.469329 3.842017 6.736499 2.721302 2.045092 46 H 4.222535 4.647729 5.539689 2.600252 5.139531 47 H 3.519096 4.381247 6.627522 3.931325 5.937970 48 H 4.645655 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377217 0.000000 9 N 9.063872 11.132922 7.617551 0.000000 10 C 1.321517 1.358158 5.693471 9.819734 0.000000 11 C 2.203699 1.321466 5.613857 11.222030 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830600 3.157552 10.329336 6.704326 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980255 7.992145 2.304926 7.760409 7.300751 18 C 5.189658 7.306777 1.376115 6.856585 6.492209 19 C 8.133339 10.263329 6.471872 1.163200 8.976760 20 C 5.554461 7.784808 2.454832 5.389838 6.772985 21 C 6.440151 8.698786 3.724342 4.831487 7.622081 22 C 7.152795 9.406104 4.867706 3.508833 8.222307 23 C 7.085742 9.284326 5.075383 2.592364 8.052067 24 C 6.288169 8.430505 4.238762 3.509920 7.248384 25 C 5.472124 7.641848 2.858100 4.832864 6.568527 26 C 3.967339 4.235141 4.396091 11.257935 4.550648 27 C 4.298805 4.257278 5.160078 11.410080 4.602545 28 C 5.365824 4.786298 6.515091 12.719896 5.417916 29 C 6.066665 5.267326 7.187959 13.816412 6.113391 30 C 5.836930 5.245074 6.664132 13.699682 6.073654 31 C 4.857158 4.749568 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316531 9.512201 1.081578 33 H 3.231201 2.149868 6.099336 12.167844 3.146228 34 H 3.226170 4.967930 1.880402 8.087027 4.335212 35 H 5.083898 6.090364 3.317868 10.925758 6.120401 36 H 6.843276 8.883934 3.348751 7.721523 8.153150 37 H 6.801995 9.024304 4.065721 5.637403 8.015126 38 H 7.972942 10.212835 5.828340 3.488893 9.013668 39 H 6.562249 8.578215 4.881150 3.491349 7.393086 40 H 5.092099 7.138215 2.510732 5.649224 6.155639 41 H 4.081889 4.318745 4.905997 10.595725 4.391000 42 H 7.004632 5.974123 8.264397 14.814772 6.922389 43 H 6.641725 5.939027 7.426099 14.617254 6.859176 44 H 3.260949 3.970291 4.054735 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843786 2.960711 9.583035 6.568127 47 H 6.614493 7.835277 3.473846 10.542460 7.681384 48 H 6.030952 6.810604 4.158688 11.273442 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159679 4.731834 4.781986 3.914749 4.692567 18 C 6.611853 4.330138 4.227555 3.662337 4.346442 19 C 10.264089 8.881977 8.853048 8.890328 9.230019 20 C 7.309189 5.297182 5.226716 4.916640 5.465133 21 C 8.284072 6.321253 6.463225 6.130107 6.765055 22 C 9.153062 7.397248 7.524131 7.324428 7.873303 23 C 9.153331 7.595889 7.556898 7.515572 7.904609 24 C 8.280382 6.770122 6.534342 6.570257 6.832690 25 C 7.315910 5.579839 5.285413 5.210333 5.525037 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557784 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211040 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344889 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685374 5.840863 4.953359 5.698310 37 H 8.525750 6.466302 6.754304 6.299342 7.053583 38 H 9.985290 8.252223 8.484239 8.258637 8.859307 39 H 8.535078 7.239695 6.881952 7.045994 7.166440 40 H 6.780967 5.113711 4.579146 4.582309 4.737384 41 H 3.848330 3.800558 2.722160 3.875283 3.838665 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878644 5.049174 4.694441 5.099552 5.382006 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497482 30 C 5.864281 8.200382 7.933935 12.645333 9.045846 31 C 4.513291 6.828554 6.574300 11.409048 7.713492 32 H 6.746705 7.906523 7.008228 8.765029 7.076473 33 H 5.678326 7.567048 7.153444 11.179735 8.001359 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763069 8.638180 13.544645 9.826013 44 H 3.363224 5.083680 4.955435 9.800541 6.064513 45 H 2.555790 3.869162 3.483055 8.044729 4.413089 46 H 2.756332 4.799408 4.170783 8.520716 5.052546 47 H 2.703542 4.533564 4.422011 9.434065 5.597926 48 H 3.435153 5.727330 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952578 7.852906 6.652482 27 C 8.630678 9.525111 9.274492 8.063498 6.994393 28 C 10.016987 10.909598 10.633865 9.402275 8.360069 29 C 10.782021 11.775740 11.626899 10.449285 9.323770 30 C 10.267609 11.364501 11.379546 10.294635 9.076260 31 C 8.911620 10.034999 10.112535 9.078764 7.825616 32 H 7.833489 8.262554 7.985600 7.237049 6.752415 33 H 9.006935 9.962053 10.018098 9.125025 8.078429 34 H 5.034714 5.924448 5.771271 4.663891 3.474748 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575011 7.312910 6.347463 42 H 11.860694 12.842017 12.663807 11.466461 10.364414 43 H 11.002200 12.151957 12.249965 11.210276 9.958386 44 H 7.010181 8.165094 8.485534 7.726573 6.498083 45 H 5.332091 6.430291 6.739186 6.041070 4.859693 46 H 6.416949 7.395894 7.258202 6.091584 4.864238 47 H 6.812173 7.961316 8.093343 7.110855 5.799149 48 H 7.819360 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426506 6.208414 6.996519 7.068746 33 H 3.021516 3.488310 3.856534 3.849271 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273020 9.075966 10.449140 11.099920 10.460583 38 H 9.977485 10.544071 11.929459 12.766776 12.311227 39 H 8.079420 8.103784 9.386953 10.526623 10.514703 40 H 5.843045 6.072500 7.416220 8.426711 8.268110 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954012 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686167 4.787799 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967860 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962751 4.917606 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827504 8.709919 8.492802 5.178801 5.218629 37 H 9.080957 8.294886 9.184156 5.563703 6.814663 38 H 10.967064 9.010699 10.799608 6.946755 8.936828 39 H 9.377414 7.290282 9.403228 4.963146 8.061237 40 H 7.075574 6.407586 7.500510 2.706075 5.604043 41 H 3.371138 5.065887 4.067406 3.174849 4.530690 42 H 3.392059 7.756091 4.611534 6.933902 6.070354 43 H 2.137623 7.874458 3.951329 6.553312 4.571486 44 H 2.793325 5.162499 2.691722 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550676 3.053244 46 H 4.261333 7.302314 6.149649 2.621643 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619703 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735936 9.997394 7.251290 5.383608 42 H 11.086561 12.184457 13.837487 11.501697 9.447796 43 H 9.711804 11.111821 13.067878 11.482255 9.190501 44 H 5.969973 7.012818 8.966408 8.252758 6.073722 45 H 4.768277 5.425301 7.242668 6.626257 4.572203 46 H 5.815617 6.862954 8.427188 6.311194 3.969910 47 H 5.433512 7.012993 8.901677 7.516325 5.117772 48 H 6.732511 8.112566 9.909021 8.020439 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504919 0.000000 45 H 4.540650 7.163324 6.065253 1.773537 0.000000 46 H 3.524345 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927967 6.017024 4.916230 4.842946 48 H 3.562377 5.190805 4.589625 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948300041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404357172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2252 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000343 -0.000003130 -0.000001987 2 9 -0.000000453 -0.000001514 -0.000000880 3 9 0.000002295 0.000002935 0.000001386 4 8 0.000000697 0.000000792 0.000000449 5 7 -0.000002091 0.000000748 0.000001062 6 7 -0.000002391 0.000001525 0.000001393 7 7 -0.000002745 0.000002367 0.000002130 8 7 0.000000368 -0.000000921 -0.000000745 9 7 -0.000000011 0.000001723 0.000001098 10 6 -0.000002787 0.000002271 0.000002270 11 6 -0.000002533 0.000001059 0.000001391 12 6 -0.000001379 -0.000000283 0.000000090 13 6 0.000000051 -0.000000073 -0.000000136 14 6 0.000000819 -0.000001216 -0.000001074 15 6 0.000002375 -0.000001094 -0.000001287 16 6 0.000000521 -0.000001775 -0.000001114 17 6 -0.000000362 -0.000002754 -0.000001701 18 6 0.000000032 -0.000001544 -0.000001055 19 6 0.000000153 0.000001077 0.000000903 20 6 -0.000000048 -0.000000834 -0.000000604 21 6 -0.000000800 -0.000001321 -0.000000710 22 6 -0.000000931 -0.000000601 -0.000000197 23 6 -0.000000015 0.000000490 0.000000263 24 6 0.000000768 0.000000976 0.000000341 25 6 0.000000680 0.000000348 0.000000013 26 6 0.000000583 0.000000279 0.000000046 27 6 0.000001211 0.000001451 0.000000713 28 6 0.000001545 0.000001862 0.000000858 29 6 0.000001256 0.000001123 0.000000432 30 6 0.000000508 -0.000000005 -0.000000095 31 6 0.000000241 -0.000000418 -0.000000298 32 1 -0.000003068 0.000003112 0.000002765 33 1 -0.000002302 0.000000866 0.000001065 34 1 0.000000593 0.000000475 0.000000149 35 1 0.000000391 -0.000001976 -0.000001381 36 1 -0.000000808 -0.000003384 -0.000002048 37 1 -0.000001414 -0.000002214 -0.000001084 38 1 -0.000001380 -0.000001039 -0.000000317 39 1 0.000001385 0.000001844 0.000000892 40 1 0.000001354 0.000000658 0.000000148 41 1 0.000001541 0.000002036 0.000000964 42 1 0.000001503 0.000001473 0.000000602 43 1 0.000000238 -0.000000599 -0.000000455 44 1 -0.000001872 -0.000001024 -0.000000204 45 1 -0.000001755 -0.000000698 -0.000000083 46 1 0.000002817 -0.000000350 -0.000000888 47 1 0.000002839 -0.000001885 -0.000001900 48 1 0.000002720 -0.000000839 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 Search for a local minimum. Step number 66 out of a maximum of 270 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 66 DE= 1.59D-11 DEPred=-9.83D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00285 0.00307 0.00437 0.00716 Eigenvalues --- 0.00867 0.00965 0.01470 0.01577 0.01652 Eigenvalues --- 0.01810 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02216 0.02223 0.02229 Eigenvalues --- 0.02236 0.02243 0.02275 0.02295 0.02441 Eigenvalues --- 0.02487 0.02563 0.03235 0.03556 0.04578 Eigenvalues --- 0.04804 0.04871 0.05139 0.05527 0.05553 Eigenvalues --- 0.05640 0.06019 0.06609 0.06688 0.07326 Eigenvalues --- 0.07686 0.08446 0.08475 0.09442 0.12543 Eigenvalues --- 0.15101 0.15665 0.15782 0.15899 0.15979 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16027 0.16086 0.16128 0.16917 0.18017 Eigenvalues --- 0.19325 0.20189 0.20651 0.22013 0.22138 Eigenvalues --- 0.22667 0.22972 0.23435 0.23658 0.23967 Eigenvalues --- 0.24356 0.24713 0.24911 0.24959 0.25015 Eigenvalues --- 0.25106 0.25698 0.25783 0.25877 0.27073 Eigenvalues --- 0.28171 0.29267 0.30177 0.30403 0.30794 Eigenvalues --- 0.32683 0.33548 0.34406 0.34474 0.34548 Eigenvalues --- 0.34667 0.34727 0.34965 0.35162 0.35305 Eigenvalues --- 0.35361 0.35390 0.35392 0.35433 0.35471 Eigenvalues --- 0.35806 0.35918 0.36070 0.36539 0.37357 Eigenvalues --- 0.40395 0.41208 0.42058 0.42300 0.42338 Eigenvalues --- 0.43147 0.43780 0.45377 0.46061 0.46457 Eigenvalues --- 0.46560 0.46942 0.47067 0.47220 0.47483 Eigenvalues --- 0.47949 0.47987 0.49305 0.49790 0.52236 Eigenvalues --- 0.52647 0.54113 0.54258 0.55898 0.59428 Eigenvalues --- 0.64066 0.67744 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.57637635D-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= 2.58738021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003324 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00001 -0.00001 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00002 -0.00002 2.58209 D16 0.53274 -0.00000 0.00000 -0.00002 -0.00002 0.53273 D17 1.47101 -0.00000 0.00000 -0.00002 -0.00002 1.47099 D18 -0.66866 -0.00000 0.00000 -0.00002 -0.00002 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00002 -0.00002 -2.71805 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00001 0.00001 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 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-0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.755654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980896 6.702270 2 9 0 -2.021068 10.794865 2.824877 3 9 0 2.455979 9.486223 0.047719 4 8 0 1.048788 8.394542 4.499215 5 7 0 1.085124 11.153075 5.099840 6 7 0 2.101568 10.866818 5.939422 7 7 0 2.715637 12.471297 4.466377 8 7 0 -0.528667 7.361648 6.475029 9 7 0 3.815393 4.272261 11.916715 10 6 0 3.051877 11.684243 5.520929 11 6 0 1.469602 12.101863 4.227238 12 6 0 -0.145198 10.402459 5.142132 13 6 0 -0.085433 9.167050 4.200851 14 6 0 -1.387759 8.319445 4.369449 15 6 0 -1.374627 7.097065 3.444434 16 6 0 -1.518757 7.871982 5.797061 17 6 0 -2.201520 7.295674 8.059293 18 6 0 -0.887688 7.036532 7.763088 19 6 0 3.017365 4.743820 11.213994 20 6 0 0.112753 6.453842 8.663789 21 6 0 -0.089422 6.421167 10.051804 22 6 0 0.857873 5.858295 10.892272 23 6 0 2.035996 5.322369 10.351030 24 6 0 2.253873 5.357385 8.966511 25 6 0 1.297118 5.919517 8.134993 26 6 0 0.058478 9.646033 2.765251 27 6 0 1.199040 9.328115 2.028185 28 6 0 1.343957 9.807257 0.734066 29 6 0 0.385389 10.606013 0.126382 30 6 0 -0.757889 10.929727 0.851248 31 6 0 -0.900403 10.449187 2.143917 32 1 0 4.021035 11.717430 5.999932 33 1 0 0.817850 12.487712 3.456393 34 1 0 0.858015 7.949093 5.349002 35 1 0 -2.243732 8.952927 4.122450 36 1 0 -2.739557 7.102770 8.976845 37 1 0 -0.985848 6.855525 10.483145 38 1 0 0.698071 5.838246 11.965382 39 1 0 3.166954 4.942260 8.552171 40 1 0 1.457233 5.942173 7.062418 41 1 0 1.969901 8.712408 2.474856 42 1 0 0.533500 10.963846 -0.886777 43 1 0 -1.539965 11.550727 0.427233 44 1 0 -0.972762 11.058215 4.869080 45 1 0 -0.281765 10.076408 6.174458 46 1 0 -0.494581 6.482817 3.647955 47 1 0 -2.270165 6.489656 3.598498 48 1 0 -1.345004 7.410135 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889061 0.000000 3 F 8.733395 5.428545 0.000000 4 O 4.624300 4.241341 4.794557 0.000000 5 N 5.411595 3.866808 5.493776 2.823399 0.000000 6 N 5.907181 5.167369 6.061668 3.048720 1.349074 7 N 7.601626 5.285955 5.338786 4.404475 2.190333 8 N 2.553900 5.228561 7.398125 2.731131 4.344006 9 N 9.345496 12.620228 13.034818 8.925615 10.063288 10 C 7.189305 5.813301 5.928104 3.984772 2.080283 11 C 6.561171 3.982416 5.028210 3.741028 1.345160 12 C 4.052724 3.007082 5.792983 2.422947 1.441841 13 C 4.016833 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900258 2.441155 3.831198 15 C 3.744759 3.804662 5.649716 2.944308 5.024138 16 C 1.735873 4.198742 7.173509 2.923997 4.246397 17 C 1.715255 6.298889 9.522401 4.944306 5.868554 18 C 2.542001 6.308371 8.758312 4.030756 5.284960 19 C 8.184975 11.505574 12.144597 7.892484 9.066145 20 C 3.980358 7.582253 9.429884 4.688939 5.977460 21 C 4.701045 8.665389 10.768257 6.001747 6.949278 22 C 6.075625 9.886399 11.546434 6.880419 7.851026 23 C 6.760275 10.151401 11.120804 6.682556 7.904194 24 C 6.290457 9.249918 9.830208 5.534734 7.064499 25 C 4.973137 7.935787 8.914502 4.405258 6.053696 26 C 5.253770 2.376527 3.627470 2.356603 2.962344 27 C 6.423371 3.627006 2.350987 2.645775 3.574706 28 C 7.601942 4.082922 1.345633 4.032275 4.575828 29 C 7.846448 3.620577 2.355306 4.944935 5.052148 30 C 6.923786 2.347130 3.613629 4.795718 4.636498 31 C 5.591261 1.356130 4.072671 3.683523 3.629774 32 H 7.980759 6.887606 6.546490 4.704040 3.122217 33 H 6.737351 3.365116 4.828195 4.230231 2.133919 34 H 4.084740 4.770613 5.746292 0.978242 3.221671 35 H 2.857637 2.264069 6.243006 3.360719 4.108190 36 H 2.451635 7.210722 10.602064 6.005781 6.787071 37 H 4.427395 8.674050 11.298888 6.505054 7.192901 38 H 6.777670 10.747587 12.586845 7.899449 8.690966 39 H 7.115924 9.693836 9.668443 5.729863 7.404515 40 H 4.910866 7.321472 7.922360 3.570847 5.580653 41 H 6.562427 4.515194 2.593464 2.246669 3.691915 42 H 8.885290 4.508963 2.598573 5.989638 6.014955 43 H 7.364751 2.559586 4.513733 5.765777 5.374242 44 H 4.113832 2.312372 6.121515 3.364315 2.072954 45 H 3.469345 3.842011 6.736505 2.721302 2.045091 46 H 4.222527 4.647728 5.539671 2.600254 5.139528 47 H 3.519078 4.381251 6.627510 3.931326 5.937969 48 H 4.645645 3.477942 4.927398 3.334121 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414888 6.377203 0.000000 9 N 9.063852 11.132889 7.617553 0.000000 10 C 1.321517 1.358158 5.693456 9.819701 0.000000 11 C 2.203699 1.321466 5.613847 11.222008 2.086058 12 C 2.428839 3.594595 3.342184 9.957941 3.465220 13 C 3.270293 4.339879 2.937315 9.935289 4.233389 14 C 4.596665 5.838247 2.467566 10.020664 5.688422 15 C 5.702626 6.830593 3.157556 10.329346 6.704326 16 C 4.700645 6.391753 1.303979 8.880390 5.958212 17 C 5.980258 7.992156 2.304925 7.760411 7.300754 18 C 5.189653 7.306773 1.376115 6.856587 6.492201 19 C 8.133320 10.263298 6.471874 1.163200 8.976728 20 C 5.554451 7.784796 2.454832 5.389839 6.772970 21 C 6.440181 8.698818 3.724347 4.831487 7.622110 22 C 7.152818 9.406126 4.867710 3.508834 8.222326 23 C 7.085725 9.284300 5.075385 2.592364 8.052039 24 C 6.288109 8.430432 4.238759 3.509921 7.248309 25 C 5.472062 7.641778 2.858096 4.832865 6.568454 26 C 3.967354 4.235143 4.396090 11.257937 4.550660 27 C 4.298830 4.257281 5.160076 11.410083 4.602565 28 C 5.365853 4.786309 6.515089 12.719899 5.417945 29 C 6.066691 5.267343 7.187957 13.816415 6.113419 30 C 5.836948 5.245090 6.664131 13.699684 6.073676 31 C 4.857171 4.749578 5.331943 12.486021 5.343229 32 H 2.100370 2.150389 6.316514 9.512159 1.081578 33 H 3.231201 2.149868 6.099329 12.167824 3.146228 34 H 3.226165 4.967909 1.880403 8.087028 4.335198 35 H 5.083897 6.090366 3.317868 10.925759 6.120402 36 H 6.843281 8.883949 3.348752 7.721528 8.153157 37 H 6.802060 9.024377 4.065730 5.637402 8.015194 38 H 7.972988 10.212885 5.828346 3.488893 9.013715 39 H 6.562157 8.578101 4.881145 3.491350 7.392971 40 H 5.091996 7.138100 2.510724 5.649224 6.155522 41 H 4.081916 4.318742 4.905995 10.595728 4.391019 42 H 7.004659 5.974143 8.264395 14.814775 6.922420 43 H 6.641741 5.939047 7.426099 14.617254 6.859197 44 H 3.260946 3.970296 4.054738 10.892418 4.124868 45 H 2.521957 4.199696 2.742486 9.135007 3.758378 46 H 5.586616 6.843772 2.960718 9.583049 6.568123 47 H 6.614494 7.835271 3.473848 10.542467 7.681381 48 H 6.030961 6.810601 4.158693 11.273454 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321439 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809511 3.913988 2.553238 1.532983 0.000000 16 C 5.411702 2.952780 2.505894 1.501818 2.481154 17 C 7.159695 4.731850 4.781992 3.914749 4.692560 18 C 6.611855 4.330147 4.227559 3.662338 4.346441 19 C 10.264069 8.881976 8.853049 8.890331 9.230028 20 C 7.309183 5.297186 5.226719 4.916641 5.465135 21 C 8.284107 6.321288 6.463245 6.130114 6.765052 22 C 9.153088 7.397276 7.524148 7.324434 7.873303 23 C 9.153314 7.595889 7.556899 7.515575 7.904617 24 C 8.280324 6.770095 6.534326 6.570255 6.832703 25 C 7.315853 5.579809 5.285394 5.210330 5.525051 26 C 3.187440 2.502643 1.520224 2.534737 3.002052 27 C 3.550030 3.557788 2.529089 3.631868 3.688781 28 C 4.181298 4.690724 3.804158 4.784545 4.699142 29 C 4.497790 5.047842 4.346676 5.135764 5.140023 30 C 4.211048 4.366358 3.844355 4.425839 4.668434 31 C 3.562090 3.092217 2.557152 3.118703 3.626700 32 H 3.130502 4.452243 5.157927 6.592407 7.549273 33 H 1.080677 2.849115 3.520928 4.803419 5.819465 34 H 4.344870 2.658615 1.921397 2.477939 3.055818 35 H 4.869869 2.746769 2.170311 1.093160 2.158535 36 H 8.078782 5.685392 5.840869 4.953358 5.698302 37 H 8.525823 6.466363 6.754340 6.299354 7.053576 38 H 9.985340 8.252265 8.484265 8.258645 8.859304 39 H 8.534985 7.239647 6.881923 7.045988 7.166459 40 H 6.780869 5.113652 4.579106 4.582301 4.737406 41 H 3.848318 3.800563 2.722161 3.875279 3.838656 42 H 5.322079 6.092908 5.430977 6.189670 6.111656 43 H 4.878656 5.049174 4.694440 5.099551 5.382001 44 H 2.732453 1.090612 2.193259 2.814731 4.228690 45 H 3.310803 1.091172 2.181881 2.751036 4.186152 46 H 5.980573 4.209302 2.770957 2.165992 1.092338 47 H 6.773333 4.712570 3.507752 2.172817 1.093009 48 H 5.769067 4.233953 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726899 6.610662 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032462 2.500824 3.717028 1.403042 22 C 5.971975 4.410410 3.771872 2.451319 2.424050 23 C 6.314700 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942726 3.759942 2.451644 2.424511 25 C 4.148157 3.760321 2.481817 3.717762 1.402801 26 C 3.850558 6.217609 5.716914 10.206270 6.707144 27 C 4.869412 7.215877 6.518811 10.425984 7.312503 28 C 6.129791 8.516890 7.878091 11.758723 8.697228 29 C 6.577028 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200385 7.933937 12.645334 9.045848 31 C 4.513292 6.828559 6.574303 11.409049 7.713494 32 H 6.746697 7.906522 7.008216 8.764989 7.076451 33 H 5.678329 7.567069 7.153450 11.179718 8.001358 34 H 2.419865 4.139249 3.115775 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824579 2.747116 2.727839 4.584665 2.162945 38 H 6.862842 5.078313 4.648633 2.672354 3.409116 39 H 6.174933 5.882347 4.631279 2.673397 3.409616 40 H 3.765875 4.026438 2.680899 4.594088 2.152632 41 H 4.890204 7.112934 6.240175 9.655019 6.844926 42 H 7.644938 10.048283 9.605402 13.830653 10.570264 43 H 6.509121 8.763074 8.638182 13.544646 9.826015 44 H 3.363233 5.083701 4.955447 9.800542 6.064521 45 H 2.555792 3.869179 3.483064 8.044729 4.413094 46 H 2.756333 4.799404 4.170786 8.520728 5.052552 47 H 2.703538 4.533550 4.422006 9.434071 5.597925 48 H 3.435153 5.727323 5.397953 10.191636 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969661 9.001914 8.952580 7.852890 6.652464 27 C 8.630697 9.525129 9.274494 8.063481 6.994373 28 C 10.017007 10.909617 10.633867 9.402258 8.360050 29 C 10.782040 11.775758 11.626901 10.449269 9.323752 30 C 10.267628 11.364518 11.379548 10.294620 9.076244 31 C 8.911639 10.035015 10.112536 9.078749 7.825599 32 H 7.833513 8.262569 7.985564 7.236962 6.752334 33 H 9.006973 9.962081 10.018085 9.124972 8.078378 34 H 5.034733 5.924464 5.771273 4.663875 3.474728 35 H 6.797654 8.063944 8.384046 7.524713 6.151398 36 H 2.939955 4.261347 5.278647 5.289690 4.289937 37 H 1.085496 2.135687 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179287 8.957425 8.575013 7.312893 6.347443 42 H 11.860713 12.842035 12.663809 11.466445 10.364396 43 H 11.002219 12.151973 12.249966 11.210261 9.958370 44 H 7.010216 8.165123 8.485536 7.726550 6.498058 45 H 5.332129 6.430320 6.739188 6.041043 4.859662 46 H 6.416949 7.395897 7.258214 6.091603 4.864257 47 H 6.812158 7.961306 8.093347 7.110874 5.799169 48 H 7.819360 8.911871 8.890895 7.766412 6.490084 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518669 5.426532 6.208450 6.996554 7.068772 33 H 3.021500 3.488286 3.856513 3.849259 3.420095 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047146 5.008248 5.060981 4.100760 36 H 7.271939 8.291477 9.588157 10.018419 9.197714 37 H 8.273055 9.076000 10.449175 11.099955 10.460618 38 H 9.977511 10.544099 11.929488 12.766805 12.311254 39 H 8.079391 8.103752 9.386921 10.526592 10.514674 40 H 5.843008 6.072459 7.416181 8.426675 8.268077 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902083 4.954013 4.025624 45 H 3.453068 4.465905 5.684477 6.107766 5.412154 46 H 3.330312 3.686154 4.787784 5.493321 5.259840 47 H 4.009937 4.749538 5.680962 6.004327 5.435862 48 H 2.665375 3.207371 3.967851 4.285561 3.888861 31 32 33 34 35 31 C 0.000000 32 H 6.379486 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962739 4.917586 0.000000 35 H 2.820978 7.100333 4.723518 3.483238 0.000000 36 H 7.827509 8.709920 8.492829 5.178806 5.218628 37 H 9.080992 8.294950 9.184231 5.563734 6.814676 38 H 10.967090 9.010743 10.799659 6.946779 8.936835 39 H 9.377386 7.290152 9.403143 4.963118 8.061229 40 H 7.075540 6.407461 7.500421 2.706027 5.604034 41 H 3.371138 5.065913 4.067377 3.174848 4.530687 42 H 3.392059 7.756130 4.611524 6.933902 6.070352 43 H 2.137623 7.874483 3.951334 6.553311 4.571485 44 H 2.793324 5.162499 2.691735 3.639877 2.570031 45 H 4.094745 4.608416 3.796237 2.550676 3.053238 46 H 4.261327 7.302312 6.149629 2.621648 3.063677 47 H 4.435080 8.525005 6.747793 3.870366 2.518517 48 H 3.081855 7.766881 5.619690 3.722222 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324987 0.000000 38 H 4.727331 2.463223 0.000000 39 H 6.303573 4.963367 4.306760 0.000000 40 H 4.756582 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735969 9.997422 7.251256 5.383563 42 H 11.086562 12.184492 13.837516 11.501666 9.447761 43 H 9.711808 11.111855 13.067904 11.482227 9.190471 44 H 5.969996 7.012881 8.966452 8.252716 6.073672 45 H 4.768296 5.425367 7.242713 6.626210 4.572143 46 H 5.815611 6.862949 8.427187 6.311220 3.969941 47 H 5.433495 7.012966 8.901658 7.516354 5.117810 48 H 6.732503 8.112563 9.909021 8.020457 5.636363 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950430 4.504918 0.000000 45 H 4.540656 7.163326 6.065251 1.773537 0.000000 46 H 3.524331 6.457583 6.095046 4.759628 4.398000 47 H 4.917454 6.927958 6.017022 4.916235 4.842943 48 H 3.562372 5.190794 4.589619 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946502571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402559888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000031 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3079 760. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000103 -0.000003192 -0.000002043 2 9 -0.000000429 -0.000001521 -0.000000951 3 9 0.000002280 0.000002963 0.000001378 4 8 0.000000630 0.000000856 0.000000162 5 7 -0.000002119 0.000000882 0.000000755 6 7 -0.000002122 0.000001410 0.000001702 7 7 -0.000003036 0.000002314 0.000002270 8 7 0.000000396 -0.000000936 -0.000000728 9 7 -0.000000074 0.000001778 0.000001047 10 6 -0.000002787 0.000002256 0.000002063 11 6 -0.000002243 0.000001315 0.000001427 12 6 -0.000001623 -0.000000685 0.000000075 13 6 0.000000330 -0.000000002 -0.000000129 14 6 0.000000758 -0.000001482 -0.000000891 15 6 0.000002475 -0.000000966 -0.000001161 16 6 0.000000344 -0.000001577 -0.000001315 17 6 -0.000000561 -0.000002687 -0.000001744 18 6 -0.000000026 -0.000001551 -0.000000938 19 6 0.000000119 0.000001068 0.000000838 20 6 0.000000027 -0.000000895 -0.000000398 21 6 -0.000000791 -0.000001262 -0.000000773 22 6 -0.000000569 -0.000000729 -0.000000319 23 6 -0.000000225 0.000000600 0.000000312 24 6 0.000000737 0.000000942 0.000000486 25 6 0.000000751 0.000000229 0.000000074 26 6 0.000000511 0.000000328 0.000000163 27 6 0.000001401 0.000001460 0.000000548 28 6 0.000001487 0.000001834 0.000000983 29 6 0.000001263 0.000001159 0.000000418 30 6 0.000000630 -0.000000029 -0.000000208 31 6 0.000000063 -0.000000338 -0.000000217 32 1 -0.000003115 0.000003117 0.000002731 33 1 -0.000002326 0.000000801 0.000001104 34 1 0.000000486 0.000000441 0.000000333 35 1 0.000000367 -0.000001944 -0.000001390 36 1 -0.000000697 -0.000003429 -0.000002039 37 1 -0.000001429 -0.000002127 -0.000001095 38 1 -0.000001364 -0.000000992 -0.000000347 39 1 0.000001329 0.000001806 0.000000904 40 1 0.000001309 0.000000640 0.000000060 41 1 0.000001538 0.000002033 0.000000972 42 1 0.000001484 0.000001467 0.000000644 43 1 0.000000238 -0.000000611 -0.000000461 44 1 -0.000001871 -0.000000966 -0.000000322 45 1 -0.000001753 -0.000000644 0.000000066 46 1 0.000002784 -0.000000359 -0.000000906 47 1 0.000002806 -0.000001930 -0.000001927 48 1 0.000002721 -0.000000846 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003429 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000064 Search for a local minimum. Step number 67 out of a maximum of 270 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 67 DE= 3.64D-12 DEPred=-1.76D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00302 0.00350 0.00473 0.00682 Eigenvalues --- 0.00872 0.00971 0.01467 0.01580 0.01650 Eigenvalues --- 0.01810 0.01907 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02242 0.02277 0.02296 0.02437 Eigenvalues --- 0.02488 0.02569 0.03236 0.03555 0.04577 Eigenvalues --- 0.04807 0.04875 0.05143 0.05522 0.05547 Eigenvalues --- 0.05640 0.06025 0.06614 0.06681 0.07243 Eigenvalues --- 0.07629 0.08449 0.08468 0.09442 0.12517 Eigenvalues --- 0.14983 0.15600 0.15776 0.15895 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16025 0.16088 0.16120 0.16864 0.18047 Eigenvalues --- 0.19306 0.20164 0.20747 0.22000 0.22109 Eigenvalues --- 0.22683 0.22971 0.23431 0.23662 0.23957 Eigenvalues --- 0.24336 0.24706 0.24906 0.24956 0.25013 Eigenvalues --- 0.25106 0.25714 0.25763 0.25875 0.27013 Eigenvalues --- 0.28189 0.29253 0.30178 0.30375 0.30762 Eigenvalues --- 0.32667 0.33532 0.34391 0.34472 0.34537 Eigenvalues --- 0.34668 0.34709 0.34964 0.35155 0.35305 Eigenvalues --- 0.35361 0.35389 0.35396 0.35433 0.35473 Eigenvalues --- 0.35801 0.35918 0.36064 0.36542 0.37359 Eigenvalues --- 0.40253 0.41226 0.42084 0.42287 0.42311 Eigenvalues --- 0.43103 0.43777 0.45375 0.45979 0.46466 Eigenvalues --- 0.46590 0.46949 0.47025 0.47223 0.47470 Eigenvalues --- 0.47945 0.47980 0.49298 0.49692 0.52148 Eigenvalues --- 0.52646 0.54111 0.54276 0.55849 0.59391 Eigenvalues --- 0.63943 0.67711 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.79643616D-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= 2.46685699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003543 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.760036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980903 6.702271 2 9 0 -2.021072 10.794849 2.824871 3 9 0 2.456002 9.486250 0.047735 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085111 11.153079 5.099839 6 7 0 2.101567 10.866821 5.939407 7 7 0 2.715602 12.471330 4.466381 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815386 4.272242 11.916711 10 6 0 3.051863 11.684264 5.520917 11 6 0 1.469569 12.101885 4.227249 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085431 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369445 15 6 0 -1.374615 7.097054 3.444431 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295684 8.059295 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017359 4.743805 11.213990 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421221 10.051808 22 6 0 0.857900 5.858346 10.892276 23 6 0 2.035991 5.322358 10.351027 24 6 0 2.253841 5.357317 8.966502 25 6 0 1.297089 5.919454 8.134984 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807274 0.734077 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021025 11.717455 5.999910 33 1 0 0.817805 12.487737 3.456416 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952912 4.122442 36 1 0 -2.739549 7.102785 8.976851 37 1 0 -0.985794 6.855630 10.483151 38 1 0 0.698121 5.838341 11.965390 39 1 0 3.166898 4.942144 8.552158 40 1 0 1.457181 5.942069 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533517 10.963862 -0.886767 43 1 0 -1.539960 11.550723 0.427233 44 1 0 -0.972773 11.058201 4.869081 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494570 6.482807 3.647959 47 1 0 -2.270153 6.489643 3.598489 48 1 0 -1.344985 7.410122 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866805 5.493762 2.823405 0.000000 6 N 5.907176 5.167366 6.061634 3.048717 1.349074 7 N 7.601610 5.285945 5.338776 4.404495 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344013 9 N 9.345494 12.620229 13.034814 8.925614 10.063302 10 C 7.189297 5.813294 5.928072 3.984780 2.080283 11 C 6.561151 3.982409 5.028213 3.741049 1.345160 12 C 4.052707 3.007086 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649729 2.944304 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505574 12.144594 7.892483 9.066157 20 C 3.980358 7.582251 9.429883 4.688937 5.977463 21 C 4.701046 8.665369 10.768236 6.001725 6.949239 22 C 6.075625 9.886383 11.546415 6.880401 7.850996 23 C 6.760273 10.151401 11.120801 6.682554 7.904204 24 C 6.290453 9.249933 9.830227 5.534753 7.064549 25 C 4.973134 7.935803 8.914523 4.405281 6.053748 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082923 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980756 6.887598 6.546446 4.704045 3.122217 33 H 6.737324 3.365106 4.828221 4.230257 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427398 8.674013 11.298851 6.505016 7.192827 38 H 6.777672 10.747561 12.586814 7.899421 8.690914 39 H 7.115919 9.693864 9.668479 5.729898 7.404597 40 H 4.910859 7.321504 7.922402 3.570899 5.580746 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364747 2.559586 4.513732 5.765777 5.374232 44 H 4.113808 2.312376 6.121511 3.364315 2.072953 45 H 3.469330 3.842017 6.736499 2.721302 2.045092 46 H 4.222535 4.647730 5.539689 2.600252 5.139531 47 H 3.519096 4.381247 6.627522 3.931325 5.937970 48 H 4.645655 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377217 0.000000 9 N 9.063873 11.132924 7.617552 0.000000 10 C 1.321517 1.358158 5.693471 9.819735 0.000000 11 C 2.203699 1.321466 5.613857 11.222031 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465221 13 C 3.270288 4.339885 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830600 3.157552 10.329336 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958217 17 C 5.980256 7.992145 2.304926 7.760409 7.300751 18 C 5.189658 7.306777 1.376115 6.856585 6.492209 19 C 8.133340 10.263330 6.471872 1.163200 8.976761 20 C 5.554461 7.784809 2.454832 5.389838 6.772986 21 C 6.440148 8.698782 3.724341 4.831487 7.622078 22 C 7.152792 9.406102 4.867705 3.508834 8.222304 23 C 7.085743 9.284327 5.075383 2.592365 8.052068 24 C 6.288173 8.430510 4.238762 3.509920 7.248389 25 C 5.472128 7.641853 2.858101 4.832864 6.568531 26 C 3.967338 4.235142 4.396091 11.257935 4.550647 27 C 4.298804 4.257279 5.160078 11.410080 4.602545 28 C 5.365823 4.786299 6.515091 12.719896 5.417916 29 C 6.066664 5.267326 7.187959 13.816413 6.113390 30 C 5.836930 5.245074 6.664132 13.699682 6.073654 31 C 4.857158 4.749568 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316532 9.512203 1.081578 33 H 3.231201 2.149868 6.099336 12.167844 3.146228 34 H 3.226170 4.967931 1.880402 8.087027 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843276 8.883934 3.348751 7.721523 8.153151 37 H 6.801990 9.024298 4.065720 5.637403 8.015120 38 H 7.972937 10.212831 5.828340 3.488893 9.013664 39 H 6.562255 8.578222 4.881150 3.491349 7.393093 40 H 5.092106 7.138223 2.510733 5.649224 6.155647 41 H 4.081888 4.318746 4.905997 10.595725 4.391000 42 H 7.004631 5.974123 8.264397 14.814772 6.922388 43 H 6.641725 5.939027 7.426099 14.617254 6.859176 44 H 3.260949 3.970291 4.054734 10.892418 4.124867 45 H 2.521963 4.199696 2.742487 9.135007 3.758381 46 H 5.586612 6.843787 2.960711 9.583035 6.568128 47 H 6.614493 7.835277 3.473846 10.542460 7.681384 48 H 6.030951 6.810604 4.158688 11.273442 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159679 4.731833 4.781986 3.914749 4.692567 18 C 6.611853 4.330137 4.227555 3.662337 4.346442 19 C 10.264090 8.881977 8.853048 8.890328 9.230019 20 C 7.309189 5.297181 5.226716 4.916640 5.465133 21 C 8.284068 6.321250 6.463223 6.130106 6.765055 22 C 9.153060 7.397246 7.524129 7.324428 7.873304 23 C 9.153331 7.595888 7.556897 7.515572 7.904609 24 C 8.280386 6.770124 6.534343 6.570258 6.832689 25 C 7.315914 5.579841 5.285414 5.210334 5.525037 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550038 3.557783 2.529089 3.631872 3.688790 28 C 4.181300 4.690719 3.804158 4.784550 4.699153 29 C 4.497785 5.047839 4.346676 5.135767 5.140033 30 C 4.211040 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685374 5.840863 4.953359 5.698311 37 H 8.525744 6.466297 6.754301 6.299341 7.053584 38 H 9.985286 8.252219 8.484237 8.258636 8.859307 39 H 8.535084 7.239698 6.881954 7.045995 7.166439 40 H 6.780973 5.113716 4.579149 4.582309 4.737382 41 H 3.848331 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092905 5.430977 6.189674 6.111666 43 H 4.878644 5.049174 4.694441 5.099552 5.382006 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864281 8.200382 7.933934 12.645333 9.045846 31 C 4.513291 6.828554 6.574300 11.409048 7.713492 32 H 6.746705 7.906524 7.008228 8.765031 7.076473 33 H 5.678326 7.567047 7.153444 11.179735 8.001359 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763069 8.638179 13.544645 9.826013 44 H 3.363224 5.083680 4.955434 9.800541 6.064512 45 H 2.555791 3.869162 3.483055 8.044729 4.413088 46 H 2.756332 4.799408 4.170783 8.520715 5.052546 47 H 2.703542 4.533565 4.422011 9.434065 5.597926 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001896 8.952578 7.852907 6.652484 27 C 8.630676 9.525110 9.274492 8.063499 6.994394 28 C 10.016986 10.909597 10.633865 9.402276 8.360070 29 C 10.782019 11.775739 11.626899 10.449286 9.323771 30 C 10.267608 11.364500 11.379546 10.294636 9.076262 31 C 8.911618 10.034998 10.112535 9.078765 7.825617 32 H 7.833485 8.262551 7.985601 7.237054 6.752420 33 H 9.006932 9.962051 10.018098 9.125028 8.078432 34 H 5.034713 5.924447 5.771271 4.663892 3.474750 35 H 6.797647 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957406 8.575011 7.312912 6.347465 42 H 11.860693 12.842016 12.663807 11.466463 10.364415 43 H 11.002199 12.151955 12.249965 11.210277 9.958387 44 H 7.010178 8.165092 8.485533 7.726575 6.498085 45 H 5.332088 6.430288 6.739186 6.041071 4.859695 46 H 6.416950 7.395894 7.258202 6.091583 4.864237 47 H 6.812175 7.961318 8.093343 7.110854 5.799148 48 H 7.819360 8.911868 8.890886 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426506 6.208414 6.996519 7.068746 33 H 3.021517 3.488312 3.856536 3.849272 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273017 9.075963 10.449137 11.099917 10.460580 38 H 9.977482 10.544069 11.929457 12.766774 12.311225 39 H 8.079423 8.103787 9.386956 10.526625 10.514706 40 H 5.843048 6.072503 7.416223 8.426713 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330320 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004335 5.435865 48 H 2.665377 3.207378 3.967860 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962752 4.917607 0.000000 35 H 2.820978 7.100334 4.723513 3.483238 0.000000 36 H 7.827504 8.709920 8.492802 5.178801 5.218630 37 H 9.080954 8.294879 9.184150 5.563700 6.814662 38 H 10.967062 9.010694 10.799603 6.946754 8.936827 39 H 9.377416 7.290290 9.403234 4.963148 8.061237 40 H 7.075576 6.407595 7.500516 2.706079 5.604044 41 H 3.371138 5.065887 4.067407 3.174849 4.530690 42 H 3.392059 7.756090 4.611535 6.933902 6.070354 43 H 2.137623 7.874458 3.951329 6.553312 4.571486 44 H 2.793325 5.162499 2.691722 3.639877 2.570028 45 H 4.094747 4.608421 3.796231 2.550676 3.053245 46 H 4.261334 7.302315 6.149650 2.621643 3.063677 47 H 4.435081 8.525008 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325012 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735933 9.997392 7.251293 5.383611 42 H 11.086561 12.184454 13.837485 11.501700 9.447799 43 H 9.711804 11.111818 13.067876 11.482257 9.190504 44 H 5.969973 7.012813 8.966405 8.252762 6.073726 45 H 4.768277 5.425296 7.242664 6.626260 4.572207 46 H 5.815616 6.862955 8.427188 6.311193 3.969908 47 H 5.433512 7.012995 8.901678 7.516323 5.117770 48 H 6.732511 8.112566 9.909021 8.020439 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540650 7.163324 6.065253 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.398000 47 H 4.917464 6.927967 6.017024 4.916230 4.842947 48 H 3.562377 5.190805 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948061082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404118220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000033 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2989 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1325 705. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000314 -0.000003142 -0.000001942 2 9 -0.000000441 -0.000001518 -0.000000883 3 9 0.000002330 0.000002925 0.000001370 4 8 0.000000752 0.000000775 0.000000448 5 7 -0.000002200 0.000000735 0.000001117 6 7 -0.000002343 0.000001498 0.000001454 7 7 -0.000002675 0.000002300 0.000002279 8 7 0.000000399 -0.000000915 -0.000000847 9 7 0.000000007 0.000001713 0.000001114 10 6 -0.000002778 0.000002390 0.000002106 11 6 -0.000002484 0.000001066 0.000001335 12 6 -0.000001385 -0.000000303 0.000000061 13 6 -0.000000018 -0.000000088 -0.000000141 14 6 0.000000850 -0.000001192 -0.000001075 15 6 0.000002351 -0.000001077 -0.000001277 16 6 0.000000504 -0.000001787 -0.000001126 17 6 -0.000000435 -0.000002726 -0.000001739 18 6 -0.000000002 -0.000001555 -0.000000950 19 6 0.000000016 0.000001162 0.000000783 20 6 -0.000000031 -0.000000833 -0.000000607 21 6 -0.000000824 -0.000001329 -0.000000660 22 6 -0.000000863 -0.000000633 -0.000000227 23 6 0.000000073 0.000000435 0.000000323 24 6 0.000000777 0.000000961 0.000000450 25 6 0.000000722 0.000000351 -0.000000017 26 6 0.000000571 0.000000271 0.000000041 27 6 0.000001247 0.000001438 0.000000699 28 6 0.000001481 0.000001893 0.000000879 29 6 0.000001275 0.000001118 0.000000429 30 6 0.000000521 -0.000000017 -0.000000080 31 6 0.000000203 -0.000000393 -0.000000324 32 1 -0.000003100 0.000003095 0.000002763 33 1 -0.000002332 0.000000888 0.000001046 34 1 0.000000586 0.000000470 0.000000157 35 1 0.000000396 -0.000001968 -0.000001381 36 1 -0.000000802 -0.000003373 -0.000002060 37 1 -0.000001404 -0.000002211 -0.000001085 38 1 -0.000001387 -0.000001021 -0.000000329 39 1 0.000001360 0.000001844 0.000000878 40 1 0.000001348 0.000000646 0.000000137 41 1 0.000001543 0.000002034 0.000000967 42 1 0.000001500 0.000001474 0.000000608 43 1 0.000000238 -0.000000601 -0.000000452 44 1 -0.000001884 -0.000001015 -0.000000205 45 1 -0.000001748 -0.000000705 -0.000000071 46 1 0.000002831 -0.000000357 -0.000000884 47 1 0.000002846 -0.000001883 -0.000001901 48 1 0.000002721 -0.000000841 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000033 Search for a local minimum. Step number 68 out of a maximum of 270 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 68 DE= 3.96D-11 DEPred=-2.76D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00309 0.00444 0.00708 Eigenvalues --- 0.00868 0.00967 0.01475 0.01576 0.01652 Eigenvalues --- 0.01810 0.01908 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02190 Eigenvalues --- 0.02197 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02243 0.02276 0.02296 0.02439 Eigenvalues --- 0.02488 0.02568 0.03236 0.03555 0.04577 Eigenvalues --- 0.04804 0.04873 0.05140 0.05526 0.05550 Eigenvalues --- 0.05640 0.06022 0.06610 0.06686 0.07313 Eigenvalues --- 0.07667 0.08445 0.08465 0.09440 0.12542 Eigenvalues --- 0.15085 0.15652 0.15776 0.15898 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16026 0.16085 0.16123 0.16925 0.18020 Eigenvalues --- 0.19317 0.20181 0.20685 0.22010 0.22129 Eigenvalues --- 0.22668 0.22973 0.23435 0.23661 0.23965 Eigenvalues --- 0.24360 0.24713 0.24906 0.24959 0.25017 Eigenvalues --- 0.25107 0.25708 0.25777 0.25877 0.27095 Eigenvalues --- 0.28172 0.29265 0.30181 0.30398 0.30772 Eigenvalues --- 0.32685 0.33544 0.34399 0.34471 0.34544 Eigenvalues --- 0.34669 0.34717 0.34967 0.35158 0.35304 Eigenvalues --- 0.35361 0.35389 0.35394 0.35433 0.35472 Eigenvalues --- 0.35806 0.35918 0.36080 0.36538 0.37357 Eigenvalues --- 0.40292 0.41231 0.42096 0.42307 0.42339 Eigenvalues --- 0.43134 0.43781 0.45375 0.46061 0.46447 Eigenvalues --- 0.46569 0.46944 0.47020 0.47230 0.47467 Eigenvalues --- 0.47962 0.47982 0.49304 0.49764 0.52229 Eigenvalues --- 0.52664 0.54116 0.54263 0.55895 0.59385 Eigenvalues --- 0.64045 0.67746 1.26057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.27103816D-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= 2.57373163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.096910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980898 6.702270 2 9 0 -2.021070 10.794859 2.824874 3 9 0 2.455987 9.486233 0.047725 4 8 0 1.048787 8.394540 4.499216 5 7 0 1.085119 11.153075 5.099841 6 7 0 2.101567 10.866817 5.939419 7 7 0 2.715628 12.471304 4.466380 8 7 0 -0.528668 7.361644 6.475028 9 7 0 3.815393 4.272258 11.916713 10 6 0 3.051873 11.684246 5.520928 11 6 0 1.469593 12.101868 4.227242 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387759 8.319441 4.369448 15 6 0 -1.374625 7.097062 3.444433 16 6 0 -1.518758 7.871980 5.797059 17 6 0 -2.201519 7.295678 8.059294 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017364 4.743817 11.213992 20 6 0 0.112753 6.453841 8.663788 21 6 0 -0.089413 6.421184 10.051805 22 6 0 0.857882 5.858312 10.892273 23 6 0 2.035995 5.322367 10.351028 24 6 0 2.253864 5.357366 8.966507 25 6 0 1.297110 5.919498 8.134990 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199044 9.328118 2.028188 28 6 0 1.343963 9.807263 0.734070 29 6 0 0.385393 10.606017 0.126384 30 6 0 -0.757887 10.929728 0.851249 31 6 0 -0.900403 10.449185 2.143917 32 1 0 4.021031 11.717433 5.999928 33 1 0 0.817839 12.487719 3.456400 34 1 0 0.858014 7.949090 5.349002 35 1 0 -2.243733 8.952922 4.122447 36 1 0 -2.739555 7.102776 8.976847 37 1 0 -0.985832 6.855557 10.483147 38 1 0 0.698087 5.838276 11.965384 39 1 0 3.166938 4.942226 8.552167 40 1 0 1.457218 5.942142 7.062413 41 1 0 1.969905 8.712413 2.474859 42 1 0 0.533506 10.963852 -0.886774 43 1 0 -1.539963 11.550726 0.427233 44 1 0 -0.972765 11.058211 4.869079 45 1 0 -0.281768 10.076406 6.174458 46 1 0 -0.494579 6.482814 3.647956 47 1 0 -2.270162 6.489652 3.598494 48 1 0 -1.344999 7.410131 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624299 4.241341 4.794557 0.000000 5 N 5.411589 3.866808 5.493771 2.823400 0.000000 6 N 5.907178 5.167369 6.061657 3.048719 1.349074 7 N 7.601620 5.285955 5.338781 4.404480 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344007 9 N 9.345496 12.620228 13.034815 8.925614 10.063289 10 C 7.189301 5.813301 5.928094 3.984773 2.080283 11 C 6.561165 3.982416 5.028209 3.741033 1.345160 12 C 4.052718 3.007083 5.792981 2.422948 1.441841 13 C 4.016831 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985713 5.900261 2.441155 3.831198 15 C 3.744762 3.804662 5.649721 2.944307 5.024138 16 C 1.735873 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298887 9.522402 4.944304 5.868549 18 C 2.542001 6.308370 8.758312 4.030755 5.284958 19 C 8.184975 11.505573 12.144594 7.892483 9.066146 20 C 3.980358 7.582253 9.429883 4.688938 5.977459 21 C 4.701045 8.665383 10.768250 6.001740 6.949264 22 C 6.075625 9.886394 11.546427 6.880413 7.851015 23 C 6.760274 10.151401 11.120802 6.682555 7.904195 24 C 6.290456 9.249922 9.830213 5.534739 7.064512 25 C 4.973136 7.935791 8.914508 4.405264 6.053709 26 C 5.253769 2.376527 3.627470 2.356603 2.962343 27 C 6.423371 3.627006 2.350987 2.645775 3.574703 28 C 7.601943 4.082922 1.345633 4.032275 4.575824 29 C 7.846448 3.620577 2.355306 4.944935 5.052144 30 C 6.923785 2.347130 3.613629 4.795718 4.636496 31 C 5.591259 1.356130 4.072672 3.683523 3.629772 32 H 7.980756 6.887605 6.546476 4.704040 3.122217 33 H 6.737343 3.365115 4.828200 4.230238 2.133919 34 H 4.084739 4.770613 5.746292 0.978242 3.221673 35 H 2.857637 2.264068 6.243008 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005779 6.787064 37 H 4.427396 8.674039 11.298876 6.505042 7.192877 38 H 6.777671 10.747579 12.586835 7.899440 8.690948 39 H 7.115923 9.693844 9.668453 5.729873 7.404537 40 H 4.910864 7.321481 7.922372 3.570862 5.580679 41 H 6.562427 4.515194 2.593464 2.246669 3.691911 42 H 8.885291 4.508963 2.598573 5.989638 6.014951 43 H 7.364750 2.559586 4.513732 5.765777 5.374240 44 H 4.113826 2.312373 6.121512 3.364315 2.072954 45 H 3.469339 3.842013 6.736503 2.721302 2.045092 46 H 4.222530 4.647728 5.539678 2.600253 5.139529 47 H 3.519084 4.381249 6.627515 3.931326 5.937969 48 H 4.645649 3.477942 4.927403 3.334119 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414889 6.377205 0.000000 9 N 9.063854 11.132893 7.617553 0.000000 10 C 1.321517 1.358158 5.693458 9.819705 0.000000 11 C 2.203699 1.321466 5.613849 11.222011 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270291 4.339880 2.937315 9.935288 4.233389 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830595 3.157555 10.329343 6.704325 16 C 4.700645 6.391754 1.303979 8.880389 5.958212 17 C 5.980255 7.992151 2.304925 7.760411 7.300751 18 C 5.189652 7.306772 1.376115 6.856586 6.492200 19 C 8.133322 10.263302 6.471873 1.163200 8.976732 20 C 5.554450 7.784796 2.454832 5.389839 6.772971 21 C 6.440168 8.698804 3.724345 4.831487 7.622096 22 C 7.152806 9.406115 4.867708 3.508834 8.222315 23 C 7.085726 9.284303 5.075385 2.592364 8.052042 24 C 6.288124 8.430450 4.238760 3.509921 7.248328 25 C 5.472078 7.641796 2.858098 4.832865 6.568473 26 C 3.967349 4.235143 4.396090 11.257935 4.550656 27 C 4.298822 4.257279 5.160077 11.410080 4.602559 28 C 5.365844 4.786305 6.515090 12.719896 5.417936 29 C 6.066683 5.267338 7.187958 13.816413 6.113411 30 C 5.836944 5.245087 6.664132 13.699682 6.073670 31 C 4.857168 4.749577 5.331943 12.486020 5.343226 32 H 2.100370 2.150389 6.316517 9.512164 1.081578 33 H 3.231201 2.149868 6.099330 12.167827 3.146228 34 H 3.226165 4.967914 1.880402 8.087027 4.335201 35 H 5.083897 6.090366 3.317868 10.925758 6.120402 36 H 6.843277 8.883943 3.348751 7.721527 8.153152 37 H 6.802036 9.024351 4.065728 5.637402 8.015168 38 H 7.972969 10.212864 5.828344 3.488893 9.013695 39 H 6.562182 8.578132 4.881146 3.491350 7.393002 40 H 5.092026 7.138133 2.510727 5.649224 6.155556 41 H 4.081907 4.318741 4.905995 10.595726 4.391011 42 H 7.004651 5.974137 8.264396 14.814773 6.922411 43 H 6.641737 5.939043 7.426099 14.617253 6.859192 44 H 3.260947 3.970295 4.054738 10.892417 4.124868 45 H 2.521959 4.199696 2.742486 9.135006 3.758379 46 H 5.586614 6.843775 2.960716 9.583045 6.568123 47 H 6.614493 7.835272 3.473847 10.542465 7.681381 48 H 6.030958 6.810602 4.158691 11.273450 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159689 4.731844 4.781990 3.914749 4.692563 18 C 6.611853 4.330143 4.227557 3.662338 4.346442 19 C 10.264072 8.881975 8.853048 8.890330 9.230026 20 C 7.309183 5.297184 5.226718 4.916641 5.465135 21 C 8.284093 6.321276 6.463238 6.130111 6.765054 22 C 9.153077 7.397266 7.524142 7.324432 7.873304 23 C 9.153316 7.595888 7.556898 7.515574 7.904615 24 C 8.280339 6.770103 6.534330 6.570256 6.832699 25 C 7.315868 5.579818 5.285400 5.210331 5.525047 26 C 3.187442 2.502643 1.520224 2.534737 3.002054 27 C 3.550031 3.557786 2.529089 3.631869 3.688785 28 C 4.181297 4.690722 3.804158 4.784547 4.699146 29 C 4.497788 5.047840 4.346676 5.135765 5.140027 30 C 4.211046 4.366358 3.844355 4.425840 4.668436 31 C 3.562090 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592407 7.549271 33 H 1.080677 2.849115 3.520932 4.803421 5.819469 34 H 4.344875 2.658616 1.921397 2.477939 3.055817 35 H 4.869869 2.746769 2.170312 1.093160 2.158535 36 H 8.078774 5.685386 5.840867 4.953358 5.698305 37 H 8.525798 6.466343 6.754328 6.299350 7.053579 38 H 9.985321 8.252251 8.484256 8.258643 8.859305 39 H 8.535011 7.239662 6.881932 7.045990 7.166453 40 H 6.780897 5.113670 4.579119 4.582303 4.737399 41 H 3.848320 3.800561 2.722160 3.875280 3.838660 42 H 5.322076 6.092906 5.430977 6.189671 6.111659 43 H 4.878653 5.049174 4.694440 5.099551 5.382003 44 H 2.732451 1.090612 2.193258 2.814730 4.228689 45 H 3.310802 1.091172 2.181881 2.751036 4.186152 46 H 5.980578 4.209302 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869412 7.215877 6.518811 10.425982 7.312502 28 C 6.129792 8.516889 7.878091 11.758721 8.697227 29 C 6.577029 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713494 32 H 6.746698 7.906519 7.008216 8.764994 7.076453 33 H 5.678328 7.567063 7.153448 11.179720 8.001357 34 H 2.419865 4.139248 3.115774 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747119 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890205 7.112934 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509121 8.763073 8.638182 13.544645 9.826014 44 H 3.363231 5.083695 4.955444 9.800541 6.064519 45 H 2.555791 3.869173 3.483061 8.044729 4.413092 46 H 2.756332 4.799405 4.170785 8.520725 5.052550 47 H 2.703540 4.533555 4.422008 9.434070 5.597926 48 H 3.435153 5.727326 5.397953 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001908 8.952578 7.852895 6.652470 27 C 8.630691 9.525122 9.274492 8.063485 6.994379 28 C 10.017000 10.909610 10.633865 9.402262 8.360055 29 C 10.782034 11.775751 11.626899 10.449273 9.323757 30 C 10.267622 11.364512 11.379547 10.294624 9.076249 31 C 8.911633 10.035010 10.112535 9.078754 7.825604 32 H 7.833500 8.262558 7.985569 7.236983 6.752354 33 H 9.006959 9.962070 10.018087 9.124987 8.078392 34 H 5.034726 5.924458 5.771272 4.663880 3.474734 35 H 6.797652 8.063942 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179280 8.957418 8.575011 7.312897 6.347448 42 H 11.860707 12.842029 12.663807 11.466450 10.364401 43 H 11.002213 12.151967 12.249965 11.210265 9.958374 44 H 7.010205 8.165114 8.485535 7.726557 6.498066 45 H 5.332116 6.430311 6.739187 6.041051 4.859672 46 H 6.416949 7.395896 7.258210 6.091597 4.864251 47 H 6.812164 7.961310 8.093347 7.110868 5.799163 48 H 7.819360 8.911871 8.890893 7.766408 6.490080 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518664 5.426524 6.208439 6.996544 7.068765 33 H 3.021505 3.488292 3.856518 3.849262 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273043 9.075989 10.449163 11.099943 10.460606 38 H 9.977502 10.544090 11.929478 12.766795 12.311245 39 H 8.079400 8.103762 9.386930 10.526601 10.514683 40 H 5.843019 6.072472 7.416193 8.426686 8.268087 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972485 4.902081 4.954011 4.025623 45 H 3.453068 4.465903 5.684476 6.107765 5.412154 46 H 3.330314 3.686158 4.787790 5.493325 5.259843 47 H 4.009938 4.749542 5.680966 6.004331 5.435863 48 H 2.665376 3.207374 3.967855 4.285565 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379482 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962740 4.917591 0.000000 35 H 2.820978 7.100333 4.723518 3.483238 0.000000 36 H 7.827508 8.709916 8.492820 5.178804 5.218628 37 H 9.080981 8.294924 9.184206 5.563724 6.814672 38 H 10.967081 9.010722 10.799640 6.946770 8.936833 39 H 9.377394 7.290187 9.403167 4.963126 8.061231 40 H 7.075551 6.407496 7.500447 2.706042 5.604037 41 H 3.371138 5.065904 4.067384 3.174848 4.530688 42 H 3.392059 7.756119 4.611526 6.933902 6.070353 43 H 2.137623 7.874477 3.951334 6.553311 4.571486 44 H 2.793324 5.162499 2.691731 3.639878 2.570030 45 H 4.094745 4.608417 3.796235 2.550676 3.053239 46 H 4.261329 7.302311 6.149635 2.621647 3.063677 47 H 4.435080 8.525004 6.747795 3.870365 2.518517 48 H 3.081856 7.766878 5.619695 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735958 9.997412 7.251266 5.383577 42 H 11.086562 12.184481 13.837506 11.501675 9.447772 43 H 9.711807 11.111844 13.067895 11.482236 9.190480 44 H 5.969989 7.012862 8.966438 8.252729 6.073688 45 H 4.768289 5.425345 7.242698 6.626225 4.572162 46 H 5.815613 6.862951 8.427188 6.311212 3.969931 47 H 5.433501 7.012976 8.901665 7.516346 5.117798 48 H 6.732506 8.112565 9.909022 8.020452 5.636357 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950428 4.504917 0.000000 45 H 4.540654 7.163325 6.065252 1.773537 0.000000 46 H 3.524336 6.457588 6.095049 4.759628 4.398000 47 H 4.917458 6.927962 6.017022 4.916234 4.842944 48 H 3.562374 5.190798 4.589621 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948002780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404060006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000183 -0.000003156 -0.000002066 2 9 -0.000000439 -0.000001518 -0.000000931 3 9 0.000002271 0.000002960 0.000001388 4 8 0.000000623 0.000000863 0.000000241 5 7 -0.000001951 0.000000960 0.000000773 6 7 -0.000002222 0.000001380 0.000001633 7 7 -0.000003095 0.000002355 0.000002082 8 7 0.000000358 -0.000000955 -0.000000640 9 7 -0.000000005 0.000001727 0.000001109 10 6 -0.000002808 0.000002188 0.000002251 11 6 -0.000002407 0.000001256 0.000001395 12 6 -0.000001550 -0.000000544 0.000000095 13 6 0.000000268 -0.000000047 -0.000000130 14 6 0.000000791 -0.000001405 -0.000000940 15 6 0.000002441 -0.000001024 -0.000001215 16 6 0.000000359 -0.000001624 -0.000001252 17 6 -0.000000392 -0.000002731 -0.000001737 18 6 0.000000008 -0.000001558 -0.000000976 19 6 0.000000030 0.000001133 0.000000768 20 6 -0.000000020 -0.000000854 -0.000000513 21 6 -0.000000758 -0.000001288 -0.000000745 22 6 -0.000000640 -0.000000695 -0.000000293 23 6 -0.000000154 0.000000562 0.000000310 24 6 0.000000713 0.000000954 0.000000464 25 6 0.000000736 0.000000246 0.000000088 26 6 0.000000556 0.000000314 0.000000119 27 6 0.000001327 0.000001460 0.000000609 28 6 0.000001528 0.000001830 0.000000932 29 6 0.000001265 0.000001150 0.000000419 30 6 0.000000578 -0.000000013 -0.000000172 31 6 0.000000127 -0.000000376 -0.000000240 32 1 -0.000003055 0.000003120 0.000002763 33 1 -0.000002260 0.000000795 0.000001156 34 1 0.000000509 0.000000457 0.000000268 35 1 0.000000377 -0.000001957 -0.000001388 36 1 -0.000000743 -0.000003419 -0.000002027 37 1 -0.000001440 -0.000002142 -0.000001089 38 1 -0.000001373 -0.000000999 -0.000000356 39 1 0.000001333 0.000001819 0.000000896 40 1 0.000001321 0.000000640 0.000000091 41 1 0.000001532 0.000002039 0.000000967 42 1 0.000001491 0.000001469 0.000000629 43 1 0.000000236 -0.000000606 -0.000000461 44 1 -0.000001860 -0.000000998 -0.000000273 45 1 -0.000001753 -0.000000657 0.000000017 46 1 0.000002790 -0.000000350 -0.000000900 47 1 0.000002818 -0.000001914 -0.000001918 48 1 0.000002721 -0.000000844 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000046 Search for a local minimum. Step number 69 out of a maximum of 270 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 69 DE= -2.46D-11 DEPred=-1.10D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00302 0.00352 0.00473 0.00686 Eigenvalues --- 0.00870 0.00971 0.01472 0.01579 0.01651 Eigenvalues --- 0.01810 0.01908 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02242 0.02277 0.02297 0.02438 Eigenvalues --- 0.02488 0.02570 0.03237 0.03555 0.04577 Eigenvalues --- 0.04806 0.04874 0.05143 0.05522 0.05546 Eigenvalues --- 0.05640 0.06026 0.06614 0.06681 0.07245 Eigenvalues --- 0.07627 0.08447 0.08468 0.09441 0.12524 Eigenvalues --- 0.15022 0.15613 0.15773 0.15896 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16024 0.16086 0.16119 0.16887 0.18050 Eigenvalues --- 0.19307 0.20166 0.20735 0.22002 0.22121 Eigenvalues --- 0.22689 0.22971 0.23436 0.23662 0.23957 Eigenvalues --- 0.24346 0.24707 0.24906 0.24956 0.25015 Eigenvalues --- 0.25106 0.25714 0.25760 0.25876 0.27063 Eigenvalues --- 0.28173 0.29258 0.30180 0.30379 0.30755 Eigenvalues --- 0.32662 0.33534 0.34392 0.34471 0.34538 Eigenvalues --- 0.34669 0.34713 0.34963 0.35157 0.35305 Eigenvalues --- 0.35361 0.35389 0.35397 0.35433 0.35472 Eigenvalues --- 0.35800 0.35918 0.36069 0.36544 0.37356 Eigenvalues --- 0.40238 0.41236 0.42092 0.42301 0.42325 Eigenvalues --- 0.43115 0.43763 0.45375 0.46006 0.46475 Eigenvalues --- 0.46592 0.46951 0.47044 0.47210 0.47472 Eigenvalues --- 0.47950 0.47972 0.49294 0.49697 0.52183 Eigenvalues --- 0.52663 0.54107 0.54290 0.55857 0.59395 Eigenvalues --- 0.63958 0.67723 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.65143291D-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= 2.48285371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00002 0.00002 -0.66866 D19 -2.71804 0.00000 0.00000 0.00002 0.00002 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 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D84 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.283810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702271 2 9 0 -2.021072 10.794849 2.824871 3 9 0 2.456002 9.486250 0.047735 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085111 11.153080 5.099839 6 7 0 2.101567 10.866822 5.939407 7 7 0 2.715601 12.471331 4.466380 8 7 0 -0.528667 7.361637 6.475026 9 7 0 3.815385 4.272241 11.916710 10 6 0 3.051862 11.684264 5.520916 11 6 0 1.469568 12.101885 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085431 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201515 7.295686 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017359 4.743803 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421220 10.051808 22 6 0 0.857899 5.858344 10.892276 23 6 0 2.035991 5.322357 10.351027 24 6 0 2.253842 5.357318 8.966502 25 6 0 1.297090 5.919455 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807273 0.734077 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021024 11.717456 5.999910 33 1 0 0.817804 12.487737 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739548 7.102787 8.976852 37 1 0 -0.985796 6.855626 10.483151 38 1 0 0.698120 5.838338 11.965390 39 1 0 3.166899 4.942146 8.552158 40 1 0 1.457182 5.942071 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533517 10.963862 -0.886767 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972773 11.058201 4.869081 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494569 6.482807 3.647960 47 1 0 -2.270153 6.489643 3.598490 48 1 0 -1.344985 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866805 5.493762 2.823405 0.000000 6 N 5.907175 5.167366 6.061633 3.048717 1.349074 7 N 7.601609 5.285945 5.338775 4.404495 2.190333 8 N 2.553900 5.228561 7.398128 2.731131 4.344014 9 N 9.345494 12.620230 13.034814 8.925614 10.063303 10 C 7.189296 5.813294 5.928071 3.984779 2.080283 11 C 6.561150 3.982408 5.028213 3.741048 1.345160 12 C 4.052706 3.007086 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649729 2.944304 5.024139 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868541 18 C 2.542001 6.308367 8.758312 4.030753 5.284958 19 C 8.184973 11.505575 12.144594 7.892483 9.066159 20 C 3.980358 7.582252 9.429883 4.688937 5.977464 21 C 4.701046 8.665370 10.768237 6.001726 6.949241 22 C 6.075625 9.886384 11.546415 6.880401 7.850998 23 C 6.760273 10.151401 11.120802 6.682554 7.904206 24 C 6.290453 9.249933 9.830226 5.534753 7.064550 25 C 4.973134 7.935803 8.914522 4.405280 6.053748 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980755 6.887598 6.546446 4.704045 3.122217 33 H 6.737323 3.365106 4.828221 4.230257 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005776 6.787055 37 H 4.427398 8.674015 11.298852 6.505018 7.192830 38 H 6.777672 10.747562 12.586815 7.899422 8.690916 39 H 7.115920 9.693864 9.668478 5.729898 7.404596 40 H 4.910860 7.321503 7.922401 3.570898 5.580745 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113807 2.312376 6.121512 3.364315 2.072953 45 H 3.469329 3.842018 6.736499 2.721301 2.045092 46 H 4.222535 4.647729 5.539689 2.600252 5.139532 47 H 3.519097 4.381247 6.627522 3.931325 5.937970 48 H 4.645656 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063875 11.132925 7.617552 0.000000 10 C 1.321517 1.358158 5.693472 9.819737 0.000000 11 C 2.203700 1.321466 5.613858 11.222033 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270288 4.339885 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830600 3.157551 10.329336 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958217 17 C 5.980255 7.992145 2.304926 7.760409 7.300751 18 C 5.189659 7.306777 1.376115 6.856585 6.492209 19 C 8.133342 10.263331 6.471872 1.163200 8.976763 20 C 5.554462 7.784810 2.454832 5.389838 6.772987 21 C 6.440150 8.698785 3.724341 4.831487 7.622080 22 C 7.152795 9.406104 4.867705 3.508834 8.222307 23 C 7.085744 9.284329 5.075383 2.592364 8.052069 24 C 6.288173 8.430510 4.238762 3.509920 7.248389 25 C 5.472128 7.641853 2.858101 4.832864 6.568531 26 C 3.967338 4.235141 4.396091 11.257936 4.550647 27 C 4.298804 4.257278 5.160078 11.410080 4.602544 28 C 5.365823 4.786298 6.515091 12.719896 5.417916 29 C 6.066664 5.267325 7.187959 13.816413 6.113390 30 C 5.836930 5.245073 6.664132 13.699683 6.073653 31 C 4.857158 4.749568 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316533 9.512205 1.081578 33 H 3.231201 2.149868 6.099336 12.167846 3.146228 34 H 3.226171 4.967931 1.880402 8.087027 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843276 8.883934 3.348751 7.721523 8.153150 37 H 6.801993 9.024301 4.065721 5.637403 8.015123 38 H 7.972941 10.212834 5.828340 3.488893 9.013667 39 H 6.562254 8.578221 4.881150 3.491349 7.393093 40 H 5.092104 7.138221 2.510733 5.649224 6.155646 41 H 4.081889 4.318746 4.905997 10.595725 4.391000 42 H 7.004631 5.974122 8.264397 14.814773 6.922388 43 H 6.641725 5.939027 7.426099 14.617254 6.859175 44 H 3.260949 3.970291 4.054735 10.892419 4.124868 45 H 2.521963 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843787 2.960710 9.583035 6.568127 47 H 6.614493 7.835277 3.473846 10.542459 7.681384 48 H 6.030951 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692567 18 C 6.611854 4.330138 4.227555 3.662337 4.346441 19 C 10.264091 8.881978 8.853049 8.890328 9.230019 20 C 7.309190 5.297182 5.226716 4.916640 5.465132 21 C 8.284070 6.321252 6.463224 6.130106 6.765055 22 C 9.153062 7.397247 7.524130 7.324428 7.873303 23 C 9.153332 7.595889 7.556898 7.515572 7.904608 24 C 8.280386 6.770124 6.534343 6.570258 6.832689 25 C 7.315914 5.579841 5.285414 5.210333 5.525037 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550038 3.557783 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211040 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549272 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685373 5.840862 4.953359 5.698311 37 H 8.525747 6.466300 6.754302 6.299341 7.053583 38 H 9.985289 8.252221 8.484238 8.258637 8.859307 39 H 8.535083 7.239698 6.881954 7.045994 7.166439 40 H 6.780972 5.113714 4.579148 4.582309 4.737382 41 H 3.848330 3.800558 2.722160 3.875283 3.838665 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878644 5.049174 4.694441 5.099552 5.382006 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815136 9.497482 30 C 5.864281 8.200382 7.933934 12.645333 9.045846 31 C 4.513291 6.828553 6.574300 11.409049 7.713492 32 H 6.746705 7.906523 7.008229 8.765033 7.076474 33 H 5.678326 7.567047 7.153444 11.179737 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763069 8.638180 13.544645 9.826013 44 H 3.363224 5.083679 4.955435 9.800542 6.064513 45 H 2.555790 3.869162 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703542 4.533565 4.422011 9.434064 5.597926 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952578 7.852907 6.652483 27 C 8.630677 9.525110 9.274492 8.063499 6.994394 28 C 10.016987 10.909598 10.633865 9.402275 8.360070 29 C 10.782020 11.775739 11.626899 10.449286 9.323771 30 C 10.267608 11.364501 11.379546 10.294636 9.076261 31 C 8.911619 10.034998 10.112535 9.078765 7.825617 32 H 7.833488 8.262554 7.985603 7.237054 6.752420 33 H 9.006934 9.962053 10.018100 9.125028 8.078432 34 H 5.034713 5.924448 5.771271 4.663892 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939963 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575011 7.312911 6.347464 42 H 11.860693 12.842017 12.663807 11.466462 10.364414 43 H 11.002200 12.151956 12.249965 11.210277 9.958386 44 H 7.010179 8.165093 8.485534 7.726575 6.498085 45 H 5.332090 6.430290 6.739187 6.041072 4.859695 46 H 6.416949 7.395894 7.258201 6.091583 4.864237 47 H 6.812174 7.961317 8.093342 7.110853 5.799148 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208413 6.996519 7.068745 33 H 3.021516 3.488311 3.856535 3.849271 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273018 9.075964 10.449139 11.099918 10.460581 38 H 9.977484 10.544070 11.929458 12.766775 12.311226 39 H 8.079422 8.103786 9.386955 10.526624 10.514705 40 H 5.843047 6.072502 7.416222 8.426713 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954012 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962752 4.917607 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827504 8.709919 8.492801 5.178801 5.218629 37 H 9.080956 8.294883 9.184153 5.563702 6.814663 38 H 10.967063 9.010698 10.799606 6.946755 8.936827 39 H 9.377415 7.290289 9.403233 4.963148 8.061237 40 H 7.075575 6.407593 7.500514 2.706078 5.604043 41 H 3.371138 5.065887 4.067407 3.174848 4.530690 42 H 3.392059 7.756090 4.611534 6.933902 6.070354 43 H 2.137623 7.874458 3.951329 6.553312 4.571486 44 H 2.793325 5.162499 2.691722 3.639877 2.570028 45 H 4.094747 4.608421 3.796231 2.550676 3.053245 46 H 4.261333 7.302315 6.149650 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735934 9.997393 7.251292 5.383610 42 H 11.086561 12.184456 13.837486 11.501699 9.447798 43 H 9.711803 11.111819 13.067877 11.482257 9.190503 44 H 5.969972 7.012816 8.966407 8.252761 6.073725 45 H 4.768277 5.425298 7.242667 6.626259 4.572206 46 H 5.815617 6.862954 8.427188 6.311193 3.969908 47 H 5.433512 7.012994 8.901677 7.516323 5.117770 48 H 6.732512 8.112566 9.909021 8.020438 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.398000 47 H 4.917464 6.927967 6.017024 4.916230 4.842947 48 H 3.562377 5.190805 4.589625 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948006452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404063588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2794 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2837 2431. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000306 -0.000003144 -0.000001969 2 9 -0.000000446 -0.000001515 -0.000000880 3 9 0.000002303 0.000002931 0.000001384 4 8 0.000000716 0.000000787 0.000000454 5 7 -0.000002163 0.000000724 0.000001078 6 7 -0.000002353 0.000001525 0.000001421 7 7 -0.000002725 0.000002346 0.000002176 8 7 0.000000398 -0.000000917 -0.000000824 9 7 0.000000054 0.000001685 0.000001156 10 6 -0.000002793 0.000002312 0.000002211 11 6 -0.000002463 0.000001074 0.000001383 12 6 -0.000001393 -0.000000305 0.000000074 13 6 0.000000035 -0.000000077 -0.000000129 14 6 0.000000822 -0.000001204 -0.000001071 15 6 0.000002371 -0.000001086 -0.000001279 16 6 0.000000486 -0.000001762 -0.000001136 17 6 -0.000000428 -0.000002739 -0.000001717 18 6 -0.000000021 -0.000001530 -0.000001001 19 6 -0.000000258 0.000001320 0.000000541 20 6 -0.000000036 -0.000000836 -0.000000606 21 6 -0.000000784 -0.000001349 -0.000000577 22 6 -0.000000676 -0.000000723 -0.000000292 23 6 0.000000137 0.000000403 0.000000394 24 6 0.000000751 0.000000954 0.000000644 25 6 0.000000800 0.000000296 0.000000007 26 6 0.000000568 0.000000279 0.000000053 27 6 0.000001238 0.000001441 0.000000698 28 6 0.000001527 0.000001875 0.000000855 29 6 0.000001255 0.000001122 0.000000434 30 6 0.000000518 -0.000000011 -0.000000092 31 6 0.000000217 -0.000000396 -0.000000315 32 1 -0.000003087 0.000003107 0.000002756 33 1 -0.000002314 0.000000871 0.000001054 34 1 0.000000596 0.000000471 0.000000154 35 1 0.000000392 -0.000001973 -0.000001382 36 1 -0.000000800 -0.000003383 -0.000002053 37 1 -0.000001433 -0.000002205 -0.000001094 38 1 -0.000001411 -0.000001021 -0.000000375 39 1 0.000001330 0.000001879 0.000000873 40 1 0.000001342 0.000000670 0.000000117 41 1 0.000001545 0.000002032 0.000000968 42 1 0.000001502 0.000001472 0.000000608 43 1 0.000000241 -0.000000602 -0.000000451 44 1 -0.000001884 -0.000001019 -0.000000207 45 1 -0.000001755 -0.000000704 -0.000000072 46 1 0.000002823 -0.000000354 -0.000000887 47 1 0.000002841 -0.000001883 -0.000001899 48 1 0.000002720 -0.000000838 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000047 Search for a local minimum. Step number 70 out of a maximum of 270 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 70 DE= -3.27D-11 DEPred=-1.28D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00280 0.00308 0.00436 0.00721 Eigenvalues --- 0.00867 0.00965 0.01474 0.01580 0.01652 Eigenvalues --- 0.01810 0.01908 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02154 0.02171 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02223 0.02229 Eigenvalues --- 0.02236 0.02243 0.02277 0.02298 0.02441 Eigenvalues --- 0.02488 0.02568 0.03236 0.03555 0.04579 Eigenvalues --- 0.04804 0.04873 0.05139 0.05529 0.05555 Eigenvalues --- 0.05640 0.06021 0.06610 0.06690 0.07331 Eigenvalues --- 0.07698 0.08445 0.08476 0.09441 0.12550 Eigenvalues --- 0.15121 0.15666 0.15790 0.15898 0.15978 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16032 0.16084 0.16120 0.16940 0.18016 Eigenvalues --- 0.19335 0.20194 0.20640 0.22013 0.22137 Eigenvalues --- 0.22666 0.22974 0.23439 0.23662 0.23968 Eigenvalues --- 0.24364 0.24713 0.24907 0.24960 0.25018 Eigenvalues --- 0.25107 0.25708 0.25783 0.25877 0.27113 Eigenvalues --- 0.28215 0.29285 0.30178 0.30406 0.30777 Eigenvalues --- 0.32694 0.33548 0.34408 0.34472 0.34547 Eigenvalues --- 0.34668 0.34733 0.34966 0.35160 0.35307 Eigenvalues --- 0.35361 0.35389 0.35403 0.35434 0.35473 Eigenvalues --- 0.35808 0.35918 0.36083 0.36540 0.37360 Eigenvalues --- 0.40116 0.41237 0.42135 0.42296 0.42394 Eigenvalues --- 0.43169 0.43760 0.45374 0.46121 0.46470 Eigenvalues --- 0.46616 0.46958 0.47078 0.47235 0.47493 Eigenvalues --- 0.47964 0.47986 0.49309 0.49798 0.52252 Eigenvalues --- 0.52685 0.54111 0.54280 0.55900 0.59423 Eigenvalues --- 0.64073 0.67742 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.77517315D-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= 2.59303307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003914 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.380725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980895 6.702270 2 9 0 -2.021068 10.794867 2.824878 3 9 0 2.455976 9.486219 0.047717 4 8 0 1.048787 8.394542 4.499215 5 7 0 1.085125 11.153075 5.099840 6 7 0 2.101569 10.866818 5.939424 7 7 0 2.715641 12.471294 4.466376 8 7 0 -0.528668 7.361649 6.475030 9 7 0 3.815393 4.272264 11.916716 10 6 0 3.051879 11.684241 5.520930 11 6 0 1.469605 12.101861 4.227237 12 6 0 -0.145197 10.402459 5.142132 13 6 0 -0.085433 9.167051 4.200851 14 6 0 -1.387759 8.319446 4.369450 15 6 0 -1.374629 7.097067 3.444434 16 6 0 -1.518758 7.871983 5.797061 17 6 0 -2.201521 7.295673 8.059293 18 6 0 -0.887688 7.036532 7.763089 19 6 0 3.017365 4.743822 11.213994 20 6 0 0.112753 6.453842 8.663789 21 6 0 -0.089425 6.421160 10.051804 22 6 0 0.857870 5.858289 10.892272 23 6 0 2.035996 5.322371 10.351030 24 6 0 2.253877 5.357393 8.966512 25 6 0 1.297122 5.919524 8.134994 26 6 0 0.058478 9.646034 2.765251 27 6 0 1.199039 9.328113 2.028184 28 6 0 1.343955 9.807255 0.734065 29 6 0 0.385387 10.606012 0.126381 30 6 0 -0.757890 10.929728 0.851248 31 6 0 -0.900403 10.449188 2.143918 32 1 0 4.021036 11.717428 5.999934 33 1 0 0.817855 12.487709 3.456391 34 1 0 0.858015 7.949093 5.349002 35 1 0 -2.243732 8.952929 4.122451 36 1 0 -2.739559 7.102769 8.976845 37 1 0 -0.985855 6.855512 10.483144 38 1 0 0.698065 5.838234 11.965381 39 1 0 3.166961 4.942274 8.552173 40 1 0 1.457240 5.942186 7.062419 41 1 0 1.969899 8.712406 2.474854 42 1 0 0.533498 10.963844 -0.886778 43 1 0 -1.539965 11.550728 0.427234 44 1 0 -0.972760 11.058216 4.869080 45 1 0 -0.281764 10.076409 6.174458 46 1 0 -0.494583 6.482819 3.647955 47 1 0 -2.270166 6.489658 3.598498 48 1 0 -1.345006 7.410136 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889062 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624301 4.241341 4.794557 0.000000 5 N 5.411597 3.866807 5.493778 2.823398 0.000000 6 N 5.907183 5.167369 6.061672 3.048721 1.349074 7 N 7.601628 5.285956 5.338787 4.404473 2.190333 8 N 2.553900 5.228561 7.398125 2.731131 4.344006 9 N 9.345496 12.620227 13.034818 8.925615 10.063286 10 C 7.189307 5.813302 5.928108 3.984771 2.080283 11 C 6.561173 3.982416 5.028210 3.741026 1.345160 12 C 4.052726 3.007082 5.792984 2.422947 1.441841 13 C 4.016834 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900258 2.441155 3.831198 15 C 3.744758 3.804663 5.649714 2.944308 5.024138 16 C 1.735873 4.198742 7.173509 2.923997 4.246397 17 C 1.715255 6.298890 9.522401 4.944307 5.868556 18 C 2.542001 6.308372 8.758312 4.030757 5.284961 19 C 8.184974 11.505573 12.144596 7.892484 9.066142 20 C 3.980359 7.582254 9.429884 4.688939 5.977460 21 C 4.701045 8.665391 10.768260 6.001750 6.949283 22 C 6.075625 9.886401 11.546436 6.880421 7.851030 23 C 6.760275 10.151401 11.120804 6.682556 7.904193 24 C 6.290457 9.249915 9.830206 5.534731 7.064493 25 C 4.973138 7.935785 8.914500 4.405255 6.053689 26 C 5.253771 2.376527 3.627470 2.356603 2.962345 27 C 6.423371 3.627006 2.350987 2.645775 3.574707 28 C 7.601942 4.082923 1.345633 4.032275 4.575830 29 C 7.846448 3.620577 2.355306 4.944935 5.052149 30 C 6.923786 2.347130 3.613629 4.795718 4.636499 31 C 5.591262 1.356130 4.072671 3.683523 3.629774 32 H 7.980760 6.887606 6.546495 4.704040 3.122217 33 H 6.737353 3.365116 4.828192 4.230228 2.133919 34 H 4.084741 4.770613 5.746292 0.978242 3.221670 35 H 2.857638 2.264069 6.243005 3.360719 4.108190 36 H 2.451635 7.210722 10.602064 6.005781 6.787073 37 H 4.427396 8.674054 11.298892 6.505058 7.192911 38 H 6.777670 10.747590 12.586849 7.899452 8.690972 39 H 7.115924 9.693832 9.668439 5.729858 7.404505 40 H 4.910867 7.321468 7.922354 3.570840 5.580641 41 H 6.562427 4.515194 2.593464 2.246669 3.691916 42 H 8.885290 4.508963 2.598573 5.989638 6.014956 43 H 7.364752 2.559586 4.513733 5.765777 5.374242 44 H 4.113835 2.312372 6.121516 3.364315 2.072955 45 H 3.469347 3.842011 6.736505 2.721302 2.045091 46 H 4.222527 4.647728 5.539669 2.600254 5.139528 47 H 3.519076 4.381252 6.627508 3.931326 5.937968 48 H 4.645644 3.477942 4.927396 3.334122 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414887 6.377201 0.000000 9 N 9.063849 11.132884 7.617553 0.000000 10 C 1.321517 1.358158 5.693455 9.819696 0.000000 11 C 2.203699 1.321466 5.613847 11.222005 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270294 4.339878 2.937315 9.935288 4.233390 14 C 4.596665 5.838246 2.467566 10.020664 5.688422 15 C 5.702626 6.830592 3.157557 10.329346 6.704326 16 C 4.700645 6.391753 1.303979 8.880390 5.958212 17 C 5.980259 7.992157 2.304925 7.760411 7.300756 18 C 5.189654 7.306773 1.376115 6.856586 6.492201 19 C 8.133317 10.263294 6.471873 1.163200 8.976724 20 C 5.554450 7.784795 2.454832 5.389839 6.772969 21 C 6.440186 8.698823 3.724348 4.831486 7.622115 22 C 7.152821 9.406130 4.867710 3.508833 8.222330 23 C 7.085723 9.284297 5.075385 2.592364 8.052036 24 C 6.288101 8.430423 4.238759 3.509920 7.248300 25 C 5.472054 7.641769 2.858096 4.832864 6.568445 26 C 3.967355 4.235143 4.396090 11.257936 4.550661 27 C 4.298833 4.257281 5.160076 11.410082 4.602568 28 C 5.365856 4.786311 6.515089 12.719898 5.417948 29 C 6.066693 5.267345 7.187957 13.816414 6.113422 30 C 5.836950 5.245092 6.664131 13.699683 6.073678 31 C 4.857172 4.749579 5.331943 12.486021 5.343230 32 H 2.100370 2.150389 6.316513 9.512154 1.081578 33 H 3.231201 2.149868 6.099328 12.167821 3.146228 34 H 3.226165 4.967907 1.880403 8.087028 4.335197 35 H 5.083897 6.090366 3.317868 10.925758 6.120402 36 H 6.843282 8.883951 3.348752 7.721528 8.153159 37 H 6.802070 9.024388 4.065732 5.637401 8.015204 38 H 7.972994 10.212892 5.828346 3.488892 9.013722 39 H 6.562144 8.578086 4.881144 3.491350 7.392956 40 H 5.091982 7.138086 2.510723 5.649223 6.155507 41 H 4.081920 4.318742 4.905995 10.595728 4.391021 42 H 7.004662 5.974145 8.264395 14.814774 6.922423 43 H 6.641742 5.939048 7.426099 14.617254 6.859199 44 H 3.260946 3.970297 4.054738 10.892416 4.124869 45 H 2.521956 4.199696 2.742486 9.135005 3.758377 46 H 5.586616 6.843770 2.960719 9.583050 6.568122 47 H 6.614494 7.835270 3.473848 10.542467 7.681381 48 H 6.030963 6.810600 4.158693 11.273455 6.881583 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321438 1.554289 0.000000 14 C 4.742511 2.545573 1.562982 0.000000 15 C 5.809510 3.913988 2.553238 1.532984 0.000000 16 C 5.411702 2.952780 2.505894 1.501818 2.481154 17 C 7.159697 4.731851 4.781992 3.914749 4.692560 18 C 6.611856 4.330147 4.227559 3.662339 4.346441 19 C 10.264066 8.881975 8.853049 8.890331 9.230028 20 C 7.309183 5.297187 5.226719 4.916642 5.465136 21 C 8.284112 6.321292 6.463248 6.130115 6.765052 22 C 9.153092 7.397279 7.524150 7.324435 7.873303 23 C 9.153312 7.595889 7.556899 7.515575 7.904617 24 C 8.280317 6.770091 6.534323 6.570255 6.832705 25 C 7.315846 5.579804 5.285392 5.210329 5.525053 26 C 3.187439 2.502644 1.520225 2.534736 3.002052 27 C 3.550030 3.557788 2.529089 3.631867 3.688780 28 C 4.181298 4.690725 3.804159 4.784544 4.699141 29 C 4.497790 5.047842 4.346676 5.135763 5.140022 30 C 4.211048 4.366358 3.844355 4.425839 4.668433 31 C 3.562090 3.092218 2.557152 3.118703 3.626699 32 H 3.130502 4.452243 5.157927 6.592407 7.549273 33 H 1.080677 2.849115 3.520926 4.803418 5.819463 34 H 4.344868 2.658615 1.921397 2.477940 3.055818 35 H 4.869869 2.746769 2.170311 1.093160 2.158535 36 H 8.078784 5.685393 5.840870 4.953358 5.698301 37 H 8.525833 6.466371 6.754345 6.299356 7.053576 38 H 9.985347 8.252271 8.484268 8.258647 8.859303 39 H 8.534973 7.239640 6.881919 7.045987 7.166461 40 H 6.780856 5.113644 4.579101 4.582300 4.737409 41 H 3.848317 3.800563 2.722161 3.875278 3.838655 42 H 5.322079 6.092909 5.430978 6.189669 6.111654 43 H 4.878656 5.049174 4.694440 5.099551 5.382001 44 H 2.732454 1.090612 2.193259 2.814732 4.228690 45 H 3.310803 1.091172 2.181880 2.751036 4.186152 46 H 5.980571 4.209302 2.770957 2.165992 1.092338 47 H 6.773332 4.712570 3.507752 2.172817 1.093009 48 H 5.769067 4.233953 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717066 3.032461 2.500824 3.717027 1.403043 22 C 5.971976 4.410410 3.771872 2.451318 2.424050 23 C 6.314700 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942727 3.759942 2.451644 2.424511 25 C 4.148157 3.760322 2.481817 3.717761 1.402801 26 C 3.850558 6.217609 5.716914 10.206270 6.707144 27 C 4.869411 7.215878 6.518812 10.425983 7.312503 28 C 6.129791 8.516890 7.878091 11.758723 8.697228 29 C 6.577028 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200386 7.933937 12.645334 9.045848 31 C 4.513292 6.828559 6.574303 11.409048 7.713495 32 H 6.746697 7.906522 7.008215 8.764984 7.076450 33 H 5.678329 7.567072 7.153451 11.179715 8.001357 34 H 2.419866 4.139250 3.115776 7.023865 3.712008 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941903 37 H 4.824580 2.747115 2.727839 4.584664 2.162945 38 H 6.862842 5.078312 4.648633 2.672353 3.409116 39 H 6.174933 5.882348 4.631279 2.673397 3.409616 40 H 3.765875 4.026440 2.680899 4.594087 2.152632 41 H 4.890204 7.112934 6.240175 9.655019 6.844926 42 H 7.644937 10.048283 9.605402 13.830652 10.570264 43 H 6.509121 8.763074 8.638183 13.544645 9.826015 44 H 3.363234 5.083703 4.955448 9.800540 6.064521 45 H 2.555793 3.869181 3.483065 8.044728 4.413095 46 H 2.756333 4.799403 4.170786 8.520729 5.052553 47 H 2.703538 4.533548 4.422005 9.434071 5.597924 48 H 3.435153 5.727323 5.397953 10.191637 6.504269 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401994 0.000000 25 C 2.418328 2.792718 2.411088 1.386648 0.000000 26 C 7.969663 9.001917 8.952580 7.852888 6.652462 27 C 8.630700 9.525131 9.274494 8.063479 6.994371 28 C 10.017010 10.909619 10.633867 9.402256 8.360048 29 C 10.782043 11.775760 11.626901 10.449266 9.323750 30 C 10.267631 11.364520 11.379548 10.294618 9.076242 31 C 8.911642 10.035018 10.112536 9.078747 7.825597 32 H 7.833518 8.262572 7.985561 7.236952 6.752324 33 H 9.006978 9.962085 10.018083 9.124966 8.078371 34 H 5.034736 5.924466 5.771273 4.663873 3.474725 35 H 6.797655 8.063945 8.384046 7.524712 6.151398 36 H 2.939955 4.261347 5.278648 5.289692 4.289938 37 H 1.085496 2.135687 3.391100 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150663 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179290 8.957427 8.575013 7.312891 6.347440 42 H 11.860716 12.842038 12.663809 11.466443 10.364394 43 H 11.002222 12.151975 12.249966 11.210259 9.958368 44 H 7.010221 8.165126 8.485535 7.726546 6.498054 45 H 5.332133 6.430324 6.739187 6.041038 4.859658 46 H 6.416949 7.395897 7.258215 6.091606 4.864260 47 H 6.812156 7.961304 8.093348 7.110876 5.799171 48 H 7.819361 8.911872 8.890896 7.766414 6.490085 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518670 5.426536 6.208454 6.996558 7.068774 33 H 3.021497 3.488283 3.856510 3.849257 3.420094 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047146 5.008247 5.060981 4.100759 36 H 7.271939 8.291477 9.588157 10.018419 9.197714 37 H 8.273059 9.076005 10.449180 11.099959 10.460622 38 H 9.977514 10.544103 11.929491 12.766808 12.311257 39 H 8.079387 8.103748 9.386917 10.526588 10.514670 40 H 5.843003 6.072454 7.416176 8.426670 8.268072 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954013 4.025624 45 H 3.453068 4.465905 5.684478 6.107766 5.412154 46 H 3.330311 3.686151 4.787782 5.493319 5.259838 47 H 4.009937 4.749537 5.680960 6.004326 5.435861 48 H 2.665374 3.207370 3.967849 4.285559 3.888860 31 32 33 34 35 31 C 0.000000 32 H 6.379488 0.000000 33 H 2.971627 4.162129 0.000000 34 H 4.428891 4.962738 4.917583 0.000000 35 H 2.820978 7.100333 4.723518 3.483238 0.000000 36 H 7.827510 8.709921 8.492832 5.178807 5.218628 37 H 9.080997 8.294960 9.184241 5.563738 6.814678 38 H 10.967093 9.010750 10.799666 6.946781 8.936837 39 H 9.377382 7.290136 9.403132 4.963113 8.061228 40 H 7.075536 6.407445 7.500409 2.706020 5.604033 41 H 3.371138 5.065916 4.067375 3.174848 4.530686 42 H 3.392059 7.756134 4.611522 6.933902 6.070351 43 H 2.137623 7.874485 3.951334 6.553311 4.571485 44 H 2.793324 5.162499 2.691736 3.639877 2.570031 45 H 4.094745 4.608415 3.796238 2.550675 3.053238 46 H 4.261327 7.302312 6.149626 2.621649 3.063677 47 H 4.435080 8.525005 6.747792 3.870366 2.518517 48 H 3.081855 7.766882 5.619688 3.722223 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324984 0.000000 38 H 4.727330 2.463223 0.000000 39 H 6.303575 4.963366 4.306759 0.000000 40 H 4.756585 4.301655 4.962478 2.478373 0.000000 41 H 8.188150 8.735974 9.997425 7.251252 5.383557 42 H 11.086562 12.184497 13.837520 11.501662 9.447756 43 H 9.711808 11.111860 13.067907 11.482223 9.190466 44 H 5.969998 7.012889 8.966457 8.252709 6.073665 45 H 4.768298 5.425375 7.242719 6.626203 4.572134 46 H 5.815610 6.862949 8.427187 6.311223 3.969945 47 H 5.433493 7.012963 8.901656 7.516358 5.117815 48 H 6.732502 8.112563 9.909021 8.020459 5.636365 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460313 5.950431 4.504918 0.000000 45 H 4.540656 7.163327 6.065251 1.773537 0.000000 46 H 3.524329 6.457580 6.095045 4.759628 4.398000 47 H 4.917453 6.927957 6.017021 4.916235 4.842943 48 H 3.562370 5.190793 4.589618 4.422171 4.743907 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946590991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402648329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000036 -0.000011 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2587 2495. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000117 -0.000003182 -0.000002075 2 9 -0.000000406 -0.000001526 -0.000000975 3 9 0.000002299 0.000002962 0.000001357 4 8 0.000000613 0.000000865 0.000000098 5 7 -0.000002052 0.000000982 0.000000697 6 7 -0.000002129 0.000001435 0.000001706 7 7 -0.000003071 0.000002393 0.000002252 8 7 0.000000339 -0.000000910 -0.000000675 9 7 -0.000000117 0.000001808 0.000001009 10 6 -0.000002767 0.000002140 0.000002111 11 6 -0.000002319 0.000001236 0.000001449 12 6 -0.000001646 -0.000000749 0.000000070 13 6 0.000000366 0.000000057 -0.000000161 14 6 0.000000743 -0.000001548 -0.000000851 15 6 0.000002501 -0.000000935 -0.000001134 16 6 0.000000399 -0.000001585 -0.000001294 17 6 -0.000000545 -0.000002675 -0.000001758 18 6 0.000000053 -0.000001586 -0.000000972 19 6 0.000000398 0.000000895 0.000001079 20 6 0.000000022 -0.000000897 -0.000000386 21 6 -0.000000833 -0.000001219 -0.000000874 22 6 -0.000000697 -0.000000661 -0.000000283 23 6 -0.000000307 0.000000645 0.000000287 24 6 0.000000731 0.000000967 0.000000274 25 6 0.000000683 0.000000251 0.000000057 26 6 0.000000517 0.000000321 0.000000173 27 6 0.000001402 0.000001472 0.000000546 28 6 0.000001455 0.000001819 0.000001059 29 6 0.000001286 0.000001165 0.000000387 30 6 0.000000635 -0.000000028 -0.000000218 31 6 0.000000040 -0.000000349 -0.000000150 32 1 -0.000003092 0.000003133 0.000002732 33 1 -0.000002312 0.000000797 0.000001116 34 1 0.000000469 0.000000425 0.000000374 35 1 0.000000360 -0.000001938 -0.000001389 36 1 -0.000000691 -0.000003440 -0.000002020 37 1 -0.000001424 -0.000002127 -0.000001095 38 1 -0.000001362 -0.000000995 -0.000000306 39 1 0.000001360 0.000001784 0.000000901 40 1 0.000001305 0.000000635 0.000000080 41 1 0.000001530 0.000002040 0.000000962 42 1 0.000001478 0.000001469 0.000000643 43 1 0.000000231 -0.000000608 -0.000000470 44 1 -0.000001864 -0.000000954 -0.000000341 45 1 -0.000001744 -0.000000629 0.000000072 46 1 0.000002767 -0.000000357 -0.000000911 47 1 0.000002795 -0.000001946 -0.000001935 48 1 0.000002721 -0.000000853 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003440 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000078 Search for a local minimum. Step number 71 out of a maximum of 270 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 71 DE= 1.27D-11 DEPred=-2.38D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00304 0.00346 0.00471 0.00689 Eigenvalues --- 0.00872 0.00973 0.01466 0.01583 0.01650 Eigenvalues --- 0.01810 0.01907 0.02043 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02243 0.02279 0.02299 0.02437 Eigenvalues --- 0.02488 0.02568 0.03241 0.03554 0.04577 Eigenvalues --- 0.04809 0.04880 0.05144 0.05528 0.05548 Eigenvalues --- 0.05640 0.06029 0.06616 0.06683 0.07248 Eigenvalues --- 0.07634 0.08446 0.08469 0.09442 0.12523 Eigenvalues --- 0.15048 0.15599 0.15785 0.15896 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16029 0.16092 0.16118 0.16881 0.18046 Eigenvalues --- 0.19319 0.20191 0.20736 0.22000 0.22098 Eigenvalues --- 0.22683 0.22975 0.23439 0.23666 0.23955 Eigenvalues --- 0.24342 0.24709 0.24914 0.24958 0.25016 Eigenvalues --- 0.25108 0.25714 0.25763 0.25877 0.27023 Eigenvalues --- 0.28255 0.29273 0.30191 0.30376 0.30756 Eigenvalues --- 0.32641 0.33526 0.34393 0.34473 0.34537 Eigenvalues --- 0.34666 0.34710 0.34962 0.35147 0.35306 Eigenvalues --- 0.35361 0.35390 0.35398 0.35434 0.35472 Eigenvalues --- 0.35795 0.35918 0.36066 0.36546 0.37360 Eigenvalues --- 0.40120 0.41222 0.42087 0.42303 0.42387 Eigenvalues --- 0.43103 0.43788 0.45373 0.46040 0.46476 Eigenvalues --- 0.46590 0.46945 0.47044 0.47221 0.47478 Eigenvalues --- 0.47950 0.47987 0.49232 0.49717 0.52237 Eigenvalues --- 0.52699 0.54126 0.54311 0.55840 0.59394 Eigenvalues --- 0.63943 0.67688 1.26042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.11262819D-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= 2.50309509D-03 Quartic linear search produced a step of -0.60899. Iteration 1 RMS(Cart)= 0.00002305 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 3.28032 -0.00000 -0.00000 0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 -0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 0.00000 2.46416 R14 2.60048 -0.00000 -0.00000 0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 -0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 -0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 -0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 -0.00000 0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 -0.00000 0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 0.00000 2.70073 R33 2.65137 -0.00000 -0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 -0.00000 0.00000 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1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 -0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 0.00000 1.87286 A24 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 -0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 -0.00000 0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 -0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 -0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 -0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 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0.00000 2.09248 A58 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 0.00000 2.09666 A60 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 -0.00000 0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 0.00000 2.10209 A63 2.10703 -0.00000 -0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 -0.00000 0.00000 0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 -0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 -0.00000 0.00000 2.07103 A73 2.07688 -0.00000 -0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 A76 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-0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 -0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 -0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 -0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 -0.00000 0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 -0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 -0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D116 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D120 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 -0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.102379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980900 6.702271 2 9 0 -2.021070 10.794856 2.824873 3 9 0 2.455993 9.486239 0.047729 4 8 0 1.048788 8.394539 4.499216 5 7 0 1.085116 11.153077 5.099840 6 7 0 2.101568 10.866819 5.939413 7 7 0 2.715618 12.471315 4.466378 8 7 0 -0.528668 7.361642 6.475027 9 7 0 3.815390 4.272252 11.916712 10 6 0 3.051870 11.684253 5.520921 11 6 0 1.469583 12.101875 4.227244 12 6 0 -0.145201 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319439 4.369448 15 6 0 -1.374622 7.097059 3.444433 16 6 0 -1.518757 7.871978 5.797059 17 6 0 -2.201518 7.295679 8.059294 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017362 4.743813 11.213991 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089407 6.421195 10.051806 22 6 0 0.857887 5.858322 10.892274 23 6 0 2.035994 5.322364 10.351028 24 6 0 2.253856 5.357350 8.966506 25 6 0 1.297103 5.919484 8.134988 26 6 0 0.058480 9.646033 2.765253 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807267 0.734073 29 6 0 0.385397 10.606020 0.126386 30 6 0 -0.757884 10.929727 0.851249 31 6 0 -0.900402 10.449184 2.143917 32 1 0 4.021030 11.717441 5.999917 33 1 0 0.817825 12.487727 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739553 7.102778 8.976849 37 1 0 -0.985820 6.855579 10.483148 38 1 0 0.698098 5.838296 11.965386 39 1 0 3.166925 4.942200 8.552164 40 1 0 1.457206 5.942118 7.062411 41 1 0 1.969909 8.712416 2.474862 42 1 0 0.533511 10.963856 -0.886771 43 1 0 -1.539961 11.550725 0.427233 44 1 0 -0.972768 11.058207 4.869080 45 1 0 -0.281766 10.076404 6.174459 46 1 0 -0.494576 6.482812 3.647958 47 1 0 -2.270160 6.489649 3.598493 48 1 0 -1.344995 7.410128 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624298 4.241342 4.794557 0.000000 5 N 5.411587 3.866807 5.493767 2.823403 0.000000 6 N 5.907179 5.167367 6.061646 3.048718 1.349074 7 N 7.601618 5.285950 5.338777 4.404486 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344010 9 N 9.345495 12.620229 13.034814 8.925614 10.063295 10 C 7.189301 5.813297 5.928083 3.984775 2.080283 11 C 6.561160 3.982412 5.028211 3.741040 1.345160 12 C 4.052715 3.007084 5.792979 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441154 3.831199 15 C 3.744764 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944304 5.868548 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505574 12.144593 7.892483 9.066151 20 C 3.980358 7.582253 9.429883 4.688938 5.977462 21 C 4.701045 8.665379 10.768246 6.001736 6.949258 22 C 6.075625 9.886391 11.546423 6.880409 7.851010 23 C 6.760274 10.151401 11.120801 6.682555 7.904199 24 C 6.290455 9.249926 9.830217 5.534743 7.064525 25 C 4.973135 7.935796 8.914512 4.405269 6.053723 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575820 29 C 7.846448 3.620577 2.355305 4.944934 5.052140 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980758 6.887601 6.546461 4.704042 3.122217 33 H 6.737336 3.365111 4.828210 4.230246 2.133918 34 H 4.084738 4.770614 5.746292 0.978242 3.221677 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451637 7.210719 10.602064 6.005778 6.787063 37 H 4.427397 8.674032 11.298868 6.505034 7.192863 38 H 6.777671 10.747574 12.586828 7.899434 8.690938 39 H 7.115921 9.693851 9.668461 5.729881 7.404557 40 H 4.910863 7.321489 7.922381 3.570874 5.580702 41 H 6.562428 4.515194 2.593464 2.246668 3.691909 42 H 8.885291 4.508963 2.598573 5.989638 6.014946 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113820 2.312374 6.121512 3.364315 2.072954 45 H 3.469337 3.842015 6.736501 2.721302 2.045092 46 H 4.222531 4.647728 5.539682 2.600253 5.139530 47 H 3.519087 4.381248 6.627518 3.931326 5.937969 48 H 4.645651 3.477942 4.927405 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377210 0.000000 9 N 9.063862 11.132906 7.617552 0.000000 10 C 1.321517 1.358158 5.693464 9.819718 0.000000 11 C 2.203699 1.321466 5.613853 11.222020 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465220 13 C 3.270289 4.339882 2.937315 9.935288 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157554 10.329340 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980258 7.992151 2.304925 7.760410 7.300753 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133330 10.263314 6.471872 1.163200 8.976745 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440164 8.698800 3.724344 4.831487 7.622094 22 C 7.152805 9.406114 4.867707 3.508833 8.222315 23 C 7.085734 9.284314 5.075384 2.592364 8.052054 24 C 6.288142 8.430473 4.238761 3.509920 7.248350 25 C 5.472096 7.641817 2.858099 4.832864 6.568494 26 C 3.967344 4.235142 4.396091 11.257935 4.550652 27 C 4.298814 4.257278 5.160077 11.410080 4.602551 28 C 5.365834 4.786301 6.515090 12.719896 5.417926 29 C 6.066674 5.267331 7.187958 13.816412 6.113401 30 C 5.836937 5.245080 6.664132 13.699682 6.073662 31 C 4.857163 4.749572 5.331943 12.486020 5.343220 32 H 2.100370 2.150389 6.316523 9.512181 1.081578 33 H 3.231201 2.149868 6.099333 12.167835 3.146228 34 H 3.226167 4.967921 1.880402 8.087027 4.335205 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843279 8.883942 3.348751 7.721525 8.153155 37 H 6.802024 9.024337 4.065725 5.637402 8.015156 38 H 7.972962 10.212857 5.828342 3.488892 9.013689 39 H 6.562207 8.578164 4.881148 3.491349 7.393034 40 H 5.092053 7.138164 2.510729 5.649224 6.155587 41 H 4.081899 4.318743 4.905996 10.595725 4.391005 42 H 7.004642 5.974130 8.264396 14.814772 6.922400 43 H 6.641731 5.939035 7.426099 14.617253 6.859184 44 H 3.260948 3.970293 4.054736 10.892417 4.124868 45 H 2.521961 4.199696 2.742487 9.135006 3.758380 46 H 5.586613 6.843780 2.960714 9.583041 6.568125 47 H 6.614493 7.835274 3.473847 10.542463 7.681382 48 H 6.030955 6.810602 4.158690 11.273447 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159686 4.731841 4.781989 3.914749 4.692564 18 C 6.611854 4.330142 4.227557 3.662338 4.346441 19 C 10.264080 8.881976 8.853048 8.890329 9.230023 20 C 7.309187 5.297184 5.226717 4.916641 5.465134 21 C 8.284087 6.321268 6.463234 6.130110 6.765054 22 C 9.153073 7.397260 7.524138 7.324431 7.873303 23 C 9.153323 7.595889 7.556898 7.515573 7.904612 24 C 8.280357 6.770110 6.534334 6.570257 6.832696 25 C 7.315885 5.579825 5.285405 5.210332 5.525044 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497786 5.047840 4.346676 5.135767 5.140029 30 C 4.211043 4.366357 3.844355 4.425841 4.668438 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819472 34 H 4.344881 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078771 5.685383 5.840866 4.953358 5.698306 37 H 8.525782 6.466329 6.754320 6.299347 7.053580 38 H 9.985312 8.252241 8.484250 8.258641 8.859305 39 H 8.535037 7.239674 6.881939 7.045991 7.166449 40 H 6.780924 5.113685 4.579129 4.582305 4.737394 41 H 3.848325 3.800559 2.722160 3.875282 3.838662 42 H 5.322074 6.092906 5.430977 6.189673 6.111662 43 H 4.878648 5.049174 4.694441 5.099552 5.382004 44 H 2.732448 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424510 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716912 10.206269 6.707143 27 C 4.869413 7.215877 6.518811 10.425981 7.312502 28 C 6.129793 8.516889 7.878091 11.758720 8.697227 29 C 6.577029 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513291 6.828556 6.574302 11.409048 7.713493 32 H 6.746701 7.906524 7.008223 8.765010 7.076463 33 H 5.678327 7.567058 7.153447 11.179727 8.001359 34 H 2.419864 4.139247 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611474 2.941901 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673396 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830650 10.570263 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363228 5.083690 4.955441 9.800541 6.064517 45 H 2.555791 3.869170 3.483060 8.044729 4.413091 46 H 2.756332 4.799406 4.170784 8.520721 5.052549 47 H 2.703541 4.533558 4.422009 9.434068 5.597926 48 H 3.435153 5.727327 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952578 7.852899 6.652474 27 C 8.630686 9.525118 9.274492 8.063490 6.994384 28 C 10.016996 10.909606 10.633865 9.402267 8.360060 29 C 10.782029 11.775747 11.626899 10.449277 9.323762 30 C 10.267618 11.364509 11.379546 10.294628 9.076253 31 C 8.911628 10.035006 10.112535 9.078758 7.825608 32 H 7.833500 8.262561 7.985584 7.237010 6.752379 33 H 9.006951 9.962065 10.018092 9.125002 8.078407 34 H 5.034722 5.924455 5.771271 4.663884 3.474739 35 H 6.797651 8.063941 8.384045 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957414 8.575011 7.312902 6.347453 42 H 11.860703 12.842025 12.663807 11.466454 10.364406 43 H 11.002209 12.151964 12.249965 11.210269 9.958379 44 H 7.010197 8.165107 8.485534 7.726563 6.498072 45 H 5.332108 6.430304 6.739187 6.041058 4.859680 46 H 6.416949 7.395895 7.258207 6.091593 4.864247 47 H 6.812167 7.961312 8.093345 7.110864 5.799159 48 H 7.819360 8.911870 8.890890 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208426 6.996532 7.068755 33 H 3.021510 3.488301 3.856526 3.849266 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273035 9.075981 10.449155 11.099935 10.460598 38 H 9.977496 10.544083 11.929471 12.766788 12.311239 39 H 8.079407 8.103770 9.386938 10.526608 10.514690 40 H 5.843029 6.072482 7.416202 8.426695 8.268095 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972485 4.902081 4.954012 4.025624 45 H 3.453068 4.465902 5.684474 6.107764 5.412154 46 H 3.330316 3.686162 4.787794 5.493329 5.259845 47 H 4.009939 4.749544 5.680968 6.004333 5.435864 48 H 2.665376 3.207376 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962745 4.917598 0.000000 35 H 2.820979 7.100333 4.723516 3.483238 0.000000 36 H 7.827507 8.709921 8.492814 5.178803 5.218629 37 H 9.080973 8.294915 9.184189 5.563716 6.814669 38 H 10.967075 9.010718 10.799630 6.946765 8.936831 39 H 9.377401 7.290223 9.403191 4.963133 8.061233 40 H 7.075559 6.407530 7.500471 2.706054 5.604039 41 H 3.371138 5.065895 4.067395 3.174848 4.530689 42 H 3.392059 7.756105 4.611530 6.933902 6.070354 43 H 2.137623 7.874468 3.951331 6.553312 4.571486 44 H 2.793324 5.162500 2.691727 3.639877 2.570029 45 H 4.094746 4.608419 3.796234 2.550676 3.053241 46 H 4.261331 7.302312 6.149642 2.621646 3.063677 47 H 4.435081 8.525005 6.747797 3.870365 2.518516 48 H 3.081857 7.766875 5.619698 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325000 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188150 8.735950 9.997405 7.251274 5.383587 42 H 11.086562 12.184472 13.837499 11.501683 9.447780 43 H 9.711806 11.111836 13.067889 11.482242 9.190488 44 H 5.969984 7.012846 8.966427 8.252739 6.073700 45 H 4.768286 5.425330 7.242688 6.626236 4.572177 46 H 5.815613 6.862952 8.427187 6.311206 3.969923 47 H 5.433504 7.012982 8.901669 7.516339 5.117790 48 H 6.732507 8.112565 9.909021 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504918 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524340 6.457591 6.095051 4.759627 4.398000 47 H 4.917460 6.927964 6.017023 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948032705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404089900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000003118 -0.000002015 2 9 -0.000000483 -0.000001511 -0.000000875 3 9 0.000002243 0.000002957 0.000001410 4 8 0.000000650 0.000000832 0.000000384 5 7 -0.000001998 0.000000644 0.000000963 6 7 -0.000002360 0.000001464 0.000001443 7 7 -0.000002874 0.000002329 0.000002144 8 7 0.000000414 -0.000001049 -0.000000672 9 7 -0.000000057 0.000001701 0.000001086 10 6 -0.000002811 0.000002370 0.000002276 11 6 -0.000002451 0.000001214 0.000001378 12 6 -0.000001451 -0.000000346 0.000000128 13 6 0.000000192 -0.000000108 -0.000000104 14 6 0.000000796 -0.000001296 -0.000001046 15 6 0.000002407 -0.000001077 -0.000001271 16 6 0.000000378 -0.000001683 -0.000001184 17 6 -0.000000376 -0.000002718 -0.000001671 18 6 0.000000009 -0.000001526 -0.000001056 19 6 0.000000310 0.000001014 0.000001013 20 6 -0.000000036 -0.000000843 -0.000000542 21 6 -0.000000809 -0.000001246 -0.000000750 22 6 -0.000000955 -0.000000537 -0.000000179 23 6 -0.000000091 0.000000527 0.000000235 24 6 0.000000746 0.000000930 0.000000235 25 6 0.000000654 0.000000304 0.000000002 26 6 0.000000563 0.000000329 0.000000068 27 6 0.000001251 0.000001463 0.000000673 28 6 0.000001613 0.000001832 0.000000832 29 6 0.000001213 0.000001134 0.000000454 30 6 0.000000528 -0.000000018 -0.000000122 31 6 0.000000250 -0.000000406 -0.000000329 32 1 -0.000003081 0.000003119 0.000002768 33 1 -0.000002307 0.000000822 0.000001075 34 1 0.000000561 0.000000483 0.000000175 35 1 0.000000384 -0.000001971 -0.000001390 36 1 -0.000000767 -0.000003382 -0.000002050 37 1 -0.000001384 -0.000002156 -0.000001092 38 1 -0.000001351 -0.000001000 -0.000000291 39 1 0.000001378 0.000001782 0.000000894 40 1 0.000001327 0.000000621 0.000000135 41 1 0.000001544 0.000002039 0.000000973 42 1 0.000001502 0.000001467 0.000000605 43 1 0.000000241 -0.000000608 -0.000000455 44 1 -0.000001871 -0.000001022 -0.000000228 45 1 -0.000001757 -0.000000679 -0.000000046 46 1 0.000002813 -0.000000345 -0.000000891 47 1 0.000002834 -0.000001894 -0.000001903 48 1 0.000002718 -0.000000839 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000074 Search for a local minimum. Step number 72 out of a maximum of 270 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 72 DE= -4.05D-11 DEPred=-3.10D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00302 0.00358 0.00528 0.00681 Eigenvalues --- 0.00861 0.00992 0.01491 0.01581 0.01649 Eigenvalues --- 0.01814 0.01908 0.02039 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02172 0.02177 0.02192 Eigenvalues --- 0.02196 0.02204 0.02216 0.02223 0.02230 Eigenvalues --- 0.02237 0.02243 0.02278 0.02301 0.02448 Eigenvalues --- 0.02490 0.02567 0.03242 0.03562 0.04577 Eigenvalues --- 0.04806 0.04896 0.05140 0.05520 0.05545 Eigenvalues --- 0.05640 0.06030 0.06621 0.06665 0.07153 Eigenvalues --- 0.07634 0.08443 0.08446 0.09438 0.12526 Eigenvalues --- 0.15017 0.15650 0.15776 0.15896 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16028 0.16091 0.16123 0.16899 0.18049 Eigenvalues --- 0.19290 0.20143 0.20853 0.22006 0.22171 Eigenvalues --- 0.22802 0.22975 0.23452 0.23664 0.23960 Eigenvalues --- 0.24369 0.24713 0.24925 0.24957 0.25020 Eigenvalues --- 0.25107 0.25727 0.25818 0.25888 0.27174 Eigenvalues --- 0.28097 0.29252 0.30189 0.30377 0.30777 Eigenvalues --- 0.32600 0.33537 0.34382 0.34473 0.34539 Eigenvalues --- 0.34667 0.34699 0.34962 0.35144 0.35303 Eigenvalues --- 0.35361 0.35389 0.35394 0.35432 0.35469 Eigenvalues --- 0.35795 0.35919 0.36060 0.36538 0.37355 Eigenvalues --- 0.40275 0.41213 0.42035 0.42300 0.42386 Eigenvalues --- 0.43090 0.43733 0.45375 0.45965 0.46459 Eigenvalues --- 0.46563 0.46939 0.47048 0.47200 0.47477 Eigenvalues --- 0.47959 0.47983 0.49262 0.49691 0.52211 Eigenvalues --- 0.52714 0.54099 0.54312 0.55868 0.59390 Eigenvalues --- 0.63947 0.67683 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.21449193D-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= 2.37977956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 -0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85203 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 -0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20904 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13527 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 0.00001 0.00001 1.27212 D6 -0.83927 0.00000 0.00000 0.00001 0.00001 -0.83927 D7 -2.94583 -0.00000 0.00000 0.00001 0.00001 -2.94582 D8 0.00889 0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00001 0.00001 3.06047 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 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D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.008461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995892 7.980938 6.702283 2 9 0 -2.021072 10.794839 2.824863 3 9 0 2.456008 9.486242 0.047736 4 8 0 1.048798 8.394551 4.499226 5 7 0 1.085100 11.153098 5.099833 6 7 0 2.101555 10.866859 5.939408 7 7 0 2.715576 12.471369 4.466376 8 7 0 -0.528662 7.361635 6.475028 9 7 0 3.815365 4.272178 11.916699 10 6 0 3.051842 11.684314 5.520919 11 6 0 1.469549 12.101906 4.227240 12 6 0 -0.145208 10.402460 5.142130 13 6 0 -0.085426 9.167049 4.200854 14 6 0 -1.387747 8.319434 4.369448 15 6 0 -1.374598 7.097048 3.444441 16 6 0 -1.518748 7.871982 5.797062 17 6 0 -2.201501 7.295717 8.059308 18 6 0 -0.887678 7.036543 7.763094 19 6 0 3.017344 4.743756 11.213981 20 6 0 0.112757 6.453838 8.663790 21 6 0 -0.089382 6.421230 10.051812 22 6 0 0.857906 5.858339 10.892276 23 6 0 2.035984 5.322327 10.351022 24 6 0 2.253826 5.357277 8.966495 25 6 0 1.297079 5.919429 8.134982 26 6 0 0.058488 9.646031 2.765253 27 6 0 1.199059 9.328125 2.028196 28 6 0 1.343978 9.807265 0.734076 29 6 0 0.385403 10.606007 0.126383 30 6 0 -0.757883 10.929710 0.851241 31 6 0 -0.900399 10.449172 2.143911 32 1 0 4.021000 11.717521 5.999918 33 1 0 0.817784 12.487744 3.456401 34 1 0 0.858023 7.949096 5.349009 35 1 0 -2.243724 8.952907 4.122439 36 1 0 -2.739533 7.102831 8.976868 37 1 0 -0.985772 6.855656 10.483159 38 1 0 0.698133 5.838342 11.965391 39 1 0 3.166872 4.942084 8.552147 40 1 0 1.457165 5.942036 7.062401 41 1 0 1.969924 8.712428 2.474873 42 1 0 0.533517 10.963838 -0.886776 43 1 0 -1.539964 11.550698 0.427220 44 1 0 -0.972782 11.058202 4.869074 45 1 0 -0.281770 10.076413 6.174458 46 1 0 -0.494550 6.482807 3.647974 47 1 0 -2.270133 6.489634 3.598500 48 1 0 -1.344967 7.410111 2.397539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889039 0.000000 3 F 8.733393 5.428546 0.000000 4 O 4.624290 4.241342 4.794558 0.000000 5 N 5.411557 3.866801 5.493767 2.823408 0.000000 6 N 5.907156 5.167363 6.061644 3.048726 1.349074 7 N 7.601587 5.285939 5.338796 4.404506 2.190333 8 N 2.553900 5.228564 7.398127 2.731133 4.344028 9 N 9.345493 12.620245 13.034822 8.925623 10.063353 10 C 7.189276 5.813290 5.928091 3.984793 2.080282 11 C 6.561126 3.982402 5.028225 3.741054 1.345160 12 C 4.052684 3.007084 5.792981 2.422948 1.441841 13 C 4.016817 2.879197 4.879463 1.404367 2.474406 14 C 2.853565 2.985712 5.900261 2.441155 3.831199 15 C 3.744782 3.804663 5.649725 2.944305 5.024140 16 C 1.735872 4.198737 7.173512 2.923996 4.246396 17 C 1.715255 6.298875 9.522399 4.944297 5.868529 18 C 2.542001 6.308367 8.758310 4.030752 5.284963 19 C 8.184972 11.505588 12.144599 7.892491 9.066203 20 C 3.980358 7.582255 9.429883 4.688938 5.977482 21 C 4.701046 8.665372 10.768233 6.001722 6.949250 22 C 6.075625 9.886390 11.546413 6.880400 7.851018 23 C 6.760272 10.151412 11.120805 6.682560 7.904243 24 C 6.290452 9.249945 9.830234 5.534765 7.064598 25 C 4.973132 7.935812 8.914528 4.405292 6.053789 26 C 5.253758 2.376527 3.627470 2.356603 2.962338 27 C 6.423365 3.627006 2.350987 2.645775 3.574699 28 C 7.601937 4.082923 1.345633 4.032276 4.575819 29 C 7.846439 3.620577 2.355305 4.944935 5.052137 30 C 6.923773 2.347130 3.613629 4.795718 4.636488 31 C 5.591245 1.356130 4.072671 3.683523 3.629765 32 H 7.980736 6.887595 6.546470 4.704061 3.122216 33 H 6.737297 3.365096 4.828228 4.230258 2.133918 34 H 4.084731 4.770614 5.746292 0.978242 3.221689 35 H 2.857635 2.264065 6.243006 3.360719 4.108188 36 H 2.451637 7.210705 10.602060 6.005770 6.787038 37 H 4.427399 8.674013 11.298844 6.505008 7.192824 38 H 6.777673 10.747567 12.586810 7.899418 8.690930 39 H 7.115918 9.693879 9.668490 5.729916 7.404657 40 H 4.910858 7.321513 7.922411 3.570919 5.580795 41 H 6.562424 4.515194 2.593464 2.246669 3.691910 42 H 8.885282 4.508963 2.598572 5.989638 6.014944 43 H 7.364736 2.559586 4.513732 5.765777 5.374231 44 H 4.113780 2.312374 6.121516 3.364315 2.072953 45 H 3.469304 3.842017 6.736501 2.721300 2.045093 46 H 4.222548 4.647730 5.539686 2.600253 5.139534 47 H 3.519117 4.381248 6.627518 3.931326 5.937970 48 H 4.645667 3.477945 4.927404 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414921 6.377236 0.000000 9 N 9.063938 11.132995 7.617552 0.000000 10 C 1.321517 1.358158 5.693494 9.819813 0.000000 11 C 2.203699 1.321466 5.613872 11.222088 2.086058 12 C 2.428840 3.594595 3.342196 9.957976 3.465221 13 C 3.270292 4.339890 2.937319 9.935301 4.233396 14 C 4.596670 5.838255 2.467564 10.020661 5.688431 15 C 5.702629 6.830608 3.157542 10.329316 6.704337 16 C 4.700654 6.391759 1.303979 8.880389 5.958223 17 C 5.980245 7.992132 2.304926 7.760408 7.300740 18 C 5.189669 7.306786 1.376115 6.856585 6.492221 19 C 8.133399 10.263394 6.471872 1.163200 8.976830 20 C 5.554488 7.784834 2.454831 5.389838 6.773015 21 C 6.440163 8.698797 3.724341 4.831487 7.622094 22 C 7.152820 9.406131 4.867705 3.508834 8.222336 23 C 7.085794 9.284380 5.075383 2.592365 8.052126 24 C 6.288238 8.430575 4.238762 3.509921 7.248463 25 C 5.472184 7.641906 2.858100 4.832865 6.568593 26 C 3.967342 4.235147 4.396093 11.257947 4.550654 27 C 4.298812 4.257292 5.160079 11.410090 4.602559 28 C 5.365831 4.786314 6.515091 12.719905 5.417931 29 C 6.066670 5.267336 7.187959 13.816424 6.113400 30 C 5.836932 5.245077 6.664133 13.699696 6.073658 31 C 4.857158 4.749569 5.331945 12.486034 5.343217 32 H 2.100370 2.150389 6.316557 9.512293 1.081578 33 H 3.231201 2.149868 6.099346 12.167895 3.146228 34 H 3.226187 4.967947 1.880405 8.087035 4.335233 35 H 5.083900 6.090363 3.317869 10.925761 6.120404 36 H 6.843260 8.883915 3.348752 7.721522 8.153133 37 H 6.801986 9.024294 4.065720 5.637403 8.015116 38 H 7.972958 10.212853 5.828340 3.488893 9.013687 39 H 6.562337 8.578306 4.881150 3.491350 7.393188 40 H 5.092174 7.138287 2.510732 5.649225 6.155722 41 H 4.081899 4.318764 4.905997 10.595733 4.391019 42 H 7.004637 5.974134 8.264396 14.814784 6.922399 43 H 6.641725 5.939027 7.426100 14.617268 6.859177 44 H 3.260947 3.970288 4.054743 10.892451 4.124865 45 H 2.521962 4.199695 2.742502 9.135042 3.758381 46 H 5.586622 6.843798 2.960698 9.583009 6.568142 47 H 6.614500 7.835283 3.473834 10.542430 7.681394 48 H 6.030958 6.810612 4.158680 11.273422 6.881587 11 12 13 14 15 11 C 0.000000 12 C 2.516461 0.000000 13 C 3.321449 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809522 3.913987 2.553239 1.532983 0.000000 16 C 5.411701 2.952773 2.505891 1.501818 2.481155 17 C 7.159665 4.731820 4.781980 3.914749 4.692573 18 C 6.611859 4.330140 4.227555 3.662336 4.346437 19 C 10.264141 8.882007 8.853060 8.890328 9.230000 20 C 7.309209 5.297194 5.226720 4.916639 5.465122 21 C 8.284080 6.321257 6.463223 6.130105 6.765048 22 C 9.153083 7.397260 7.524133 7.324427 7.873292 23 C 9.153373 7.595914 7.556907 7.515571 7.904591 24 C 8.280438 6.770156 6.534356 6.570256 6.832668 25 C 7.315956 5.579868 5.285426 5.210332 5.525018 26 C 3.187447 2.502642 1.520225 2.534738 3.002057 27 C 3.550045 3.557785 2.529089 3.631870 3.688789 28 C 4.181308 4.690722 3.804159 4.784548 4.699150 29 C 4.497790 5.047841 4.346676 5.135765 5.140029 30 C 4.211040 4.366358 3.844356 4.425839 4.668438 31 C 3.562084 3.092218 2.557153 3.118703 3.626703 32 H 3.130502 4.452244 5.157933 6.592418 7.549286 33 H 1.080677 2.849113 3.520939 4.803419 5.819474 34 H 4.344900 2.658621 1.921398 2.477937 3.055808 35 H 4.869864 2.746770 2.170312 1.093160 2.158535 36 H 8.078742 5.685357 5.840855 4.953359 5.698318 37 H 8.525741 6.466294 6.754296 6.299340 7.053581 38 H 9.985304 8.252230 8.484239 8.258636 8.859298 39 H 8.535149 7.239738 6.881972 7.045993 7.166414 40 H 6.781024 5.113749 4.579165 4.582307 4.737359 41 H 3.848340 3.800559 2.722160 3.875282 3.838664 42 H 5.322078 6.092907 5.430978 6.189670 6.111661 43 H 4.878642 5.049175 4.694441 5.099550 5.382004 44 H 2.732443 1.090612 2.193257 2.814725 4.228685 45 H 3.310800 1.091172 2.181881 2.751040 4.186153 46 H 5.980594 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769076 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610659 5.693390 0.000000 20 C 3.590414 2.535735 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717029 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206006 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148158 3.760314 2.481816 3.717762 1.402801 26 C 3.850557 6.217599 5.716910 10.206279 6.707144 27 C 4.869413 7.215872 6.518809 10.425989 7.312503 28 C 6.129792 8.516885 7.878089 11.758728 8.697227 29 C 6.577027 8.976714 8.525324 12.815144 9.497482 30 C 5.864278 8.200376 7.933933 12.645344 9.045848 31 C 4.513288 6.828548 6.574299 11.409060 7.713495 32 H 6.746713 7.906514 7.008242 8.765111 7.076506 33 H 5.678321 7.567032 7.153446 11.179779 8.001374 34 H 2.419863 4.139241 3.115770 7.023871 3.712006 35 H 2.120932 4.271651 4.331937 9.781910 5.694052 36 H 3.491858 1.081017 2.215177 6.611471 2.941900 37 H 4.824571 2.747126 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882339 4.631278 2.673397 3.409616 40 H 3.765878 4.026427 2.680896 4.594089 2.152631 41 H 4.890207 7.112930 6.240173 9.655022 6.844925 42 H 7.644937 10.048276 9.605399 13.830660 10.570263 43 H 6.509118 8.763063 8.638178 13.544657 9.826015 44 H 3.363219 5.083664 4.955435 9.800571 6.064523 45 H 2.555789 3.869147 3.483058 8.044761 4.413103 46 H 2.756332 4.799414 4.170777 8.520690 5.052532 47 H 2.703543 4.533574 4.422006 9.434037 5.597912 48 H 3.435154 5.727335 5.397948 10.191607 6.504255 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001898 8.952586 7.852918 6.652492 27 C 8.630674 9.525110 9.274497 8.063508 6.994401 28 C 10.016984 10.909597 10.633870 9.402284 8.360076 29 C 10.782018 11.775740 11.626905 10.449294 9.323777 30 C 10.267609 11.364504 11.379554 10.294646 9.076269 31 C 8.911619 10.035002 10.112544 9.078776 7.825625 32 H 7.833504 8.262587 7.985668 7.237140 6.752489 33 H 9.006941 9.962071 10.018134 9.125071 8.078466 34 H 5.034710 5.924447 5.771277 4.663903 3.474761 35 H 6.797650 8.063941 8.384047 7.524719 6.151404 36 H 2.939964 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179263 8.957404 8.575014 7.312920 6.347472 42 H 11.860692 12.842018 12.663813 11.466471 10.364420 43 H 11.002201 12.151960 12.249974 11.210287 9.958394 44 H 7.010184 8.165106 8.485558 7.726604 6.498109 45 H 5.332096 6.430304 6.739214 6.041106 4.859726 46 H 6.416938 7.395878 7.258179 6.091556 4.864213 47 H 6.812165 7.961302 8.093318 7.110824 5.799121 48 H 7.819353 8.911858 8.890869 7.766378 6.490053 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409184 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518662 5.426522 6.208431 6.996531 7.068751 33 H 3.021514 3.488314 3.856540 3.849274 3.420095 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760897 4.047147 5.008247 5.060979 4.100757 36 H 7.271928 8.291471 9.588152 10.018410 9.197703 37 H 8.273012 9.075957 10.449132 11.099913 10.460577 38 H 9.977484 10.544068 11.929456 12.766775 12.311228 39 H 8.079438 8.103801 9.386968 10.526637 10.514719 40 H 5.843060 6.072515 7.416233 8.426722 8.268121 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972487 4.902085 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107766 5.412156 46 H 3.330320 3.686167 4.787798 5.493332 5.259848 47 H 4.009940 4.749545 5.680968 6.004331 5.435862 48 H 2.665378 3.207376 3.967856 4.285566 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971626 4.162129 0.000000 34 H 4.428892 4.962775 4.917612 0.000000 35 H 2.820975 7.100337 4.723506 3.483238 0.000000 36 H 7.827497 8.709903 8.492782 5.178796 5.218629 37 H 9.080952 8.294875 9.184147 5.563693 6.814665 38 H 10.967066 9.010719 10.799620 6.946752 8.936831 39 H 9.377430 7.290401 9.403288 4.963164 8.061238 40 H 7.075586 6.407679 7.500556 2.706099 5.604043 41 H 3.371138 5.065909 4.067411 3.174848 4.530688 42 H 3.392059 7.756103 4.611538 6.933902 6.070350 43 H 2.137623 7.874460 3.951325 6.553312 4.571482 44 H 2.793326 5.162496 2.691721 3.639880 2.570025 45 H 4.094748 4.608420 3.796231 2.550680 3.053246 46 H 4.261334 7.302333 6.149649 2.621636 3.063677 47 H 4.435080 8.525020 6.747796 3.870358 2.518516 48 H 3.081859 7.766886 5.619700 3.722210 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325013 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303558 4.963368 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188146 8.735925 9.997388 7.251306 5.383624 42 H 11.086555 12.184450 13.837486 11.501711 9.447806 43 H 9.711795 11.111816 13.067881 11.482270 9.190512 44 H 5.969953 7.012810 8.966416 8.252797 6.073754 45 H 4.768258 5.425292 7.242677 6.626302 4.572244 46 H 5.815625 6.862949 8.427174 6.311161 3.969879 47 H 5.433525 7.012994 8.901666 7.516287 5.117737 48 H 6.732518 8.112564 9.909012 8.020415 5.636322 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950433 4.504922 0.000000 45 H 4.540651 7.163326 6.065255 1.773537 0.000000 46 H 3.524345 6.457594 6.095053 4.759625 4.397999 47 H 4.917462 6.927962 6.017020 4.916228 4.842947 48 H 3.562375 5.190800 4.589623 4.422169 4.743909 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773561 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737922 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9938905192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9394962661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000013 0.000015 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000356 -0.000003121 -0.000001898 2 9 -0.000000323 -0.000001527 -0.000000988 3 9 0.000002481 0.000002888 0.000001287 4 8 0.000000747 0.000000860 0.000000499 5 7 -0.000002349 0.000001144 0.000000931 6 7 -0.000002126 0.000001471 0.000001763 7 7 -0.000002705 0.000002396 0.000002362 8 7 0.000000238 -0.000000776 -0.000000967 9 7 0.000000045 0.000001766 0.000001122 10 6 -0.000002759 0.000002177 0.000001943 11 6 -0.000002463 0.000000897 0.000001328 12 6 -0.000001409 -0.000000648 -0.000000104 13 6 -0.000000110 0.000000095 -0.000000220 14 6 0.000000727 -0.000001273 -0.000000986 15 6 0.000002384 -0.000000919 -0.000001163 16 6 0.000000770 -0.000001824 -0.000001253 17 6 -0.000000544 -0.000002773 -0.000001889 18 6 0.000000044 -0.000001572 -0.000000744 19 6 -0.000000096 0.000001152 0.000000688 20 6 -0.000000045 -0.000000846 -0.000000505 21 6 -0.000000829 -0.000001327 -0.000000766 22 6 -0.000000585 -0.000000797 -0.000000266 23 6 -0.000000065 0.000000523 0.000000381 24 6 0.000000790 0.000000954 0.000000589 25 6 0.000000734 0.000000308 0.000000018 26 6 0.000000569 0.000000175 0.000000096 27 6 0.000001389 0.000001418 0.000000578 28 6 0.000001183 0.000001971 0.000001114 29 6 0.000001386 0.000001097 0.000000349 30 6 0.000000620 -0.000000025 -0.000000136 31 6 -0.000000051 -0.000000319 -0.000000169 32 1 -0.000003109 0.000003088 0.000002724 33 1 -0.000002304 0.000000927 0.000001090 34 1 0.000000572 0.000000403 0.000000153 35 1 0.000000402 -0.000001987 -0.000001380 36 1 -0.000000735 -0.000003397 -0.000002037 37 1 -0.000001419 -0.000002186 -0.000001084 38 1 -0.000001384 -0.000001002 -0.000000362 39 1 0.000001337 0.000001865 0.000000898 40 1 0.000001337 0.000000684 0.000000097 41 1 0.000001539 0.000002026 0.000000951 42 1 0.000001476 0.000001479 0.000000646 43 1 0.000000225 -0.000000598 -0.000000445 44 1 -0.000001939 -0.000000994 -0.000000216 45 1 -0.000001698 -0.000000702 -0.000000014 46 1 0.000002841 -0.000000395 -0.000000899 47 1 0.000002843 -0.000001905 -0.000001916 48 1 0.000002724 -0.000000851 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000079 Search for a local minimum. Step number 73 out of a maximum of 270 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 73 DE= 2.27D-11 DEPred=-3.01D-11 R=-7.56D-01 Trust test=-7.56D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00298 0.00320 0.00455 0.00733 Eigenvalues --- 0.00864 0.00979 0.01512 0.01579 0.01658 Eigenvalues --- 0.01818 0.01913 0.02045 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02174 0.02178 0.02193 Eigenvalues --- 0.02197 0.02205 0.02217 0.02226 0.02232 Eigenvalues --- 0.02237 0.02242 0.02279 0.02301 0.02453 Eigenvalues --- 0.02490 0.02582 0.03230 0.03565 0.04575 Eigenvalues --- 0.04800 0.04911 0.05147 0.05516 0.05548 Eigenvalues --- 0.05639 0.06028 0.06639 0.06702 0.07332 Eigenvalues --- 0.07670 0.08434 0.08442 0.09408 0.12544 Eigenvalues --- 0.15204 0.15673 0.15756 0.15901 0.15978 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16025 0.16084 0.16130 0.17022 0.18063 Eigenvalues --- 0.19241 0.20231 0.20635 0.21995 0.22108 Eigenvalues --- 0.22645 0.22976 0.23491 0.23664 0.23958 Eigenvalues --- 0.24398 0.24711 0.24920 0.24952 0.25023 Eigenvalues --- 0.25131 0.25701 0.25787 0.25891 0.27278 Eigenvalues --- 0.28174 0.29307 0.30194 0.30415 0.30782 Eigenvalues --- 0.32457 0.33504 0.34386 0.34476 0.34552 Eigenvalues --- 0.34666 0.34722 0.34964 0.35152 0.35303 Eigenvalues --- 0.35361 0.35390 0.35396 0.35434 0.35473 Eigenvalues --- 0.35799 0.35919 0.36068 0.36551 0.37364 Eigenvalues --- 0.40088 0.41228 0.42136 0.42305 0.42397 Eigenvalues --- 0.43118 0.43783 0.45374 0.46046 0.46522 Eigenvalues --- 0.46611 0.46933 0.47041 0.47272 0.47493 Eigenvalues --- 0.47959 0.48036 0.49277 0.49593 0.52369 Eigenvalues --- 0.52701 0.54090 0.54306 0.55998 0.59370 Eigenvalues --- 0.64072 0.67839 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.10633981D-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= 2.59705861D-03 Quartic linear search produced a step of -0.74236. Iteration 1 RMS(Cart)= 0.00003131 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 -0.00000 0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 -0.00000 0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 -0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 -0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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0.00000 2.65091 R35 2.61888 0.00000 -0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 -0.00000 0.00000 -0.00000 2.65110 R38 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 -0.00000 0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 -0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 -0.00000 -0.00000 -0.00000 1.56419 A2 1.85203 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.929796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980898 6.702270 2 9 0 -2.021074 10.794850 2.824867 3 9 0 2.455997 9.486244 0.047731 4 8 0 1.048788 8.394541 4.499216 5 7 0 1.085111 11.153078 5.099844 6 7 0 2.101555 10.866824 5.939428 7 7 0 2.715618 12.471312 4.466390 8 7 0 -0.528666 7.361643 6.475026 9 7 0 3.815389 4.272243 11.916708 10 6 0 3.051861 11.684256 5.520941 11 6 0 1.469586 12.101870 4.227246 12 6 0 -0.145206 10.402455 5.142130 13 6 0 -0.085434 9.167047 4.200850 14 6 0 -1.387758 8.319438 4.369446 15 6 0 -1.374623 7.097059 3.444430 16 6 0 -1.518756 7.871977 5.797058 17 6 0 -2.201514 7.295682 8.059295 18 6 0 -0.887684 7.036535 7.763088 19 6 0 3.017363 4.743807 11.213988 20 6 0 0.112757 6.453843 8.663787 21 6 0 -0.089395 6.421213 10.051807 22 6 0 0.857898 5.858337 10.892274 23 6 0 2.035996 5.322362 10.351025 24 6 0 2.253851 5.357333 8.966502 25 6 0 1.297098 5.919470 8.134985 26 6 0 0.058480 9.646032 2.765251 27 6 0 1.199049 9.328123 2.028190 28 6 0 1.343969 9.807269 0.734073 29 6 0 0.385398 10.606019 0.126385 30 6 0 -0.757885 10.929724 0.851246 31 6 0 -0.900403 10.449180 2.143913 32 1 0 4.021017 11.717448 5.999946 33 1 0 0.817835 12.487717 3.456400 34 1 0 0.858016 7.949093 5.349004 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739548 7.102781 8.976850 37 1 0 -0.985802 6.855611 10.483150 38 1 0 0.698115 5.838323 11.965387 39 1 0 3.166912 4.942169 8.552158 40 1 0 1.457194 5.942094 7.062406 41 1 0 1.969911 8.712420 2.474864 42 1 0 0.533513 10.963855 -0.886773 43 1 0 -1.539963 11.550719 0.427228 44 1 0 -0.972771 11.058208 4.869072 45 1 0 -0.281777 10.076405 6.174456 46 1 0 -0.494576 6.482812 3.647953 47 1 0 -2.270160 6.489647 3.598492 48 1 0 -1.344999 7.410128 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733398 5.428545 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866812 5.493770 2.823402 0.000000 6 N 5.907168 5.167373 6.061660 3.048723 1.349074 7 N 7.601613 5.285960 5.338781 4.404482 2.190333 8 N 2.553900 5.228561 7.398126 2.731129 4.344005 9 N 9.345494 12.620233 13.034814 8.925616 10.063297 10 C 7.189292 5.813306 5.928097 3.984777 2.080283 11 C 6.561158 3.982421 5.028206 3.741033 1.345160 12 C 4.052712 3.007085 5.792979 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441155 3.831198 15 C 3.744764 3.804657 5.649728 2.944309 5.024139 16 C 1.735873 4.198741 7.173512 2.923996 4.246393 17 C 1.715255 6.298886 9.522401 4.944302 5.868540 18 C 2.542001 6.308369 8.758311 4.030752 5.284952 19 C 8.184973 11.505577 12.144592 7.892484 9.066151 20 C 3.980358 7.582253 9.429881 4.688936 5.977456 21 C 4.701046 8.665375 10.768239 6.001729 6.949241 22 C 6.075625 9.886389 11.546417 6.880404 7.850997 23 C 6.760273 10.151403 11.120800 6.682555 7.904197 24 C 6.290454 9.249932 9.830220 5.534749 7.064534 25 C 4.973134 7.935801 8.914516 4.405275 6.053731 26 C 5.253768 2.376527 3.627470 2.356603 2.962344 27 C 6.423372 3.627006 2.350987 2.645774 3.574702 28 C 7.601944 4.082922 1.345633 4.032274 4.575824 29 C 7.846449 3.620577 2.355305 4.944934 5.052145 30 C 6.923786 2.347130 3.613629 4.795718 4.636497 31 C 5.591259 1.356130 4.072672 3.683523 3.629775 32 H 7.980746 6.887610 6.546482 4.704045 3.122217 33 H 6.737338 3.365121 4.828193 4.230236 2.133918 34 H 4.084737 4.770614 5.746292 0.978242 3.221672 35 H 2.857636 2.264066 6.243012 3.360719 4.108188 36 H 2.451637 7.210719 10.602064 6.005776 6.787054 37 H 4.427398 8.674023 11.298857 6.505023 7.192836 38 H 6.777672 10.747569 12.586818 7.899426 8.690919 39 H 7.115920 9.693860 9.668469 5.729892 7.404576 40 H 4.910860 7.321498 7.922391 3.570887 5.580722 41 H 6.562428 4.515194 2.593464 2.246668 3.691910 42 H 8.885292 4.508963 2.598573 5.989637 6.014951 43 H 7.364751 2.559586 4.513732 5.765777 5.374242 44 H 4.113822 2.312373 6.121508 3.364315 2.072954 45 H 3.469329 3.842012 6.736502 2.721305 2.045092 46 H 4.222533 4.647724 5.539683 2.600256 5.139531 47 H 3.519088 4.381245 6.627523 3.931328 5.937970 48 H 4.645650 3.477936 4.927412 3.334122 5.217049 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414887 6.377203 0.000000 9 N 9.063863 11.132901 7.617553 0.000000 10 C 1.321517 1.358158 5.693456 9.819713 0.000000 11 C 2.203699 1.321466 5.613847 11.222018 2.086058 12 C 2.428840 3.594595 3.342184 9.957948 3.465220 13 C 3.270293 4.339882 2.937314 9.935290 4.233391 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702627 6.830598 3.157556 10.329342 6.704330 16 C 4.700642 6.391751 1.303979 8.880389 5.958209 17 C 5.980242 7.992140 2.304925 7.760409 7.300738 18 C 5.189644 7.306764 1.376115 6.856586 6.492192 19 C 8.133328 10.263306 6.471873 1.163200 8.976737 20 C 5.554445 7.784791 2.454832 5.389838 6.772964 21 C 6.440138 8.698775 3.724342 4.831487 7.622064 22 C 7.152783 9.406091 4.867706 3.508834 8.222288 23 C 7.085729 9.284305 5.075384 2.592365 8.052043 24 C 6.288152 8.430476 4.238762 3.509921 7.248356 25 C 5.472105 7.641820 2.858100 4.832865 6.568499 26 C 3.967353 4.235146 4.396090 11.257937 4.550661 27 C 4.298825 4.257281 5.160076 11.410081 4.602563 28 C 5.365847 4.786307 6.515090 12.719896 5.417940 29 C 6.066687 5.267342 7.187958 13.816414 6.113416 30 C 5.836947 5.245092 6.664132 13.699684 6.073675 31 C 4.857171 4.749582 5.331943 12.486023 5.343231 32 H 2.100370 2.150389 6.316514 9.512173 1.081578 33 H 3.231201 2.149868 6.099329 12.167833 3.146228 34 H 3.226166 4.967913 1.880401 8.087028 4.335201 35 H 5.083894 6.090365 3.317868 10.925759 6.120400 36 H 6.843262 8.883930 3.348751 7.721523 8.153137 37 H 6.801986 9.024301 4.065722 5.637403 8.015114 38 H 7.972932 10.212826 5.828341 3.488893 9.013653 39 H 6.562231 8.578179 4.881150 3.491350 7.393055 40 H 5.092077 7.138181 2.510732 5.649224 6.155608 41 H 4.081910 4.318741 4.905995 10.595725 4.391014 42 H 7.004655 5.974141 8.264396 14.814773 6.922416 43 H 6.641741 5.939049 7.426099 14.617256 6.859198 44 H 3.260947 3.970294 4.054739 10.892427 4.124867 45 H 2.521959 4.199696 2.742487 9.135017 3.758379 46 H 5.586620 6.843780 2.960717 9.583044 6.568129 47 H 6.614495 7.835275 3.473848 10.542462 7.681385 48 H 6.030963 6.810607 4.158692 11.273450 6.881587 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545571 1.562982 0.000000 15 C 5.809515 3.913987 2.553239 1.532983 0.000000 16 C 5.411700 2.952776 2.505893 1.501818 2.481155 17 C 7.159680 4.731838 4.781987 3.914749 4.692566 18 C 6.611847 4.330140 4.227556 3.662338 4.346444 19 C 10.264076 8.881982 8.853050 8.890330 9.230024 20 C 7.309179 5.297184 5.226717 4.916641 5.465136 21 C 8.284069 6.321260 6.463228 6.130108 6.765057 22 C 9.153057 7.397255 7.524134 7.324430 7.873306 23 C 9.153318 7.595892 7.556899 7.515573 7.904614 24 C 8.280362 6.770121 6.534340 6.570258 6.832696 25 C 7.315890 5.579836 5.285410 5.210334 5.525043 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550029 3.557784 2.529089 3.631872 3.688790 28 C 4.181295 4.690720 3.804158 4.784549 4.699151 29 C 4.497788 5.047839 4.346676 5.135767 5.140030 30 C 4.211049 4.366357 3.844355 4.425841 4.668436 31 C 3.562093 3.092217 2.557153 3.118704 3.626699 32 H 3.130502 4.452243 5.157929 6.592408 7.549277 33 H 1.080677 2.849114 3.520931 4.803420 5.819469 34 H 4.344873 2.658616 1.921397 2.477940 3.055820 35 H 4.869868 2.746765 2.170311 1.093160 2.158535 36 H 8.078765 5.685379 5.840864 4.953359 5.698309 37 H 8.525755 6.466313 6.754309 6.299344 7.053584 38 H 9.985290 8.252232 8.484244 8.258639 8.859309 39 H 8.535051 7.239692 6.881949 7.045994 7.166447 40 H 6.780939 5.113704 4.579140 4.582308 4.737392 41 H 3.848316 3.800559 2.722160 3.875283 3.838667 42 H 5.322076 6.092905 5.430977 6.189673 6.111662 43 H 4.878657 5.049174 4.694441 5.099552 5.382001 44 H 2.732450 1.090612 2.193258 2.814729 4.228687 45 H 3.310802 1.091172 2.181881 2.751034 4.186151 46 H 5.980579 4.209302 2.770958 2.165992 1.092338 47 H 6.773335 4.712569 3.507753 2.172817 1.093009 48 H 5.769072 4.233951 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610660 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032465 2.500824 3.717029 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148158 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716911 10.206270 6.707142 27 C 4.869413 7.215876 6.518809 10.425982 7.312501 28 C 6.129793 8.516889 7.878089 11.758720 8.697225 29 C 6.577030 8.976720 8.525326 12.815136 9.497481 30 C 5.864281 8.200384 7.933935 12.645335 9.045846 31 C 4.513292 6.828556 6.574301 11.409050 7.713493 32 H 6.746695 7.906505 7.008207 8.765000 7.076446 33 H 5.678327 7.567056 7.153443 11.179724 8.001354 34 H 2.419865 4.139245 3.115771 7.023864 3.712004 35 H 2.120931 4.271650 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941900 37 H 4.824572 2.747124 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409116 39 H 6.174936 5.882341 4.631279 2.673397 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890206 7.112933 6.240173 9.655016 6.844923 42 H 7.644940 10.048283 9.605401 13.830651 10.570262 43 H 6.509122 8.763072 8.638181 13.544647 9.826014 44 H 3.363231 5.083692 4.955443 9.800550 6.064520 45 H 2.555788 3.869164 3.483057 8.044738 4.413093 46 H 2.756334 4.799410 4.170788 8.520724 5.052553 47 H 2.703541 4.533560 4.422011 9.434067 5.597927 48 H 3.435154 5.727328 5.397954 10.191633 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969644 9.001900 8.952579 7.852904 6.652479 27 C 8.630680 9.525113 9.274491 8.063494 6.994388 28 C 10.016989 10.909600 10.633864 9.402271 8.360064 29 C 10.782023 11.775742 11.626899 10.449281 9.323766 30 C 10.267613 11.364504 11.379547 10.294633 9.076257 31 C 8.911623 10.035002 10.112536 9.078763 7.825613 32 H 7.833465 8.262528 7.985570 7.237015 6.752383 33 H 9.006938 9.962053 10.018088 9.125006 8.078411 34 H 5.034715 5.924449 5.771271 4.663889 3.474744 35 H 6.797648 8.063939 8.384045 7.524716 6.151402 36 H 2.939962 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135688 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575009 7.312906 6.347458 42 H 11.860697 12.842020 12.663807 11.466458 10.364409 43 H 11.002204 12.151960 12.249966 11.210274 9.958383 44 H 7.010193 8.165106 8.485541 7.726576 6.498085 45 H 5.332100 6.430300 6.739194 6.041073 4.859694 46 H 6.416955 7.395900 7.258210 6.091593 4.864247 47 H 6.812171 7.961316 8.093345 7.110860 5.799154 48 H 7.819363 8.911872 8.890892 7.766406 6.490078 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518670 5.426530 6.208445 6.996551 7.068771 33 H 3.021503 3.488287 3.856512 3.849259 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008252 5.060985 4.100762 36 H 7.271936 8.291475 9.588156 10.018418 9.197713 37 H 8.273025 9.075970 10.449144 11.099925 10.460589 38 H 9.977489 10.544075 11.929462 12.766781 12.311232 39 H 8.079416 8.103779 9.386947 10.526617 10.514699 40 H 5.843039 6.072492 7.416212 8.426704 8.268104 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735650 3.972481 4.902076 4.954007 4.025620 45 H 3.453068 4.465903 5.684475 6.107764 5.412153 46 H 3.330315 3.686162 4.787793 5.493326 5.259841 47 H 4.009940 4.749547 5.680972 6.004335 5.435864 48 H 2.665377 3.207381 3.967862 4.285568 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379488 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962741 4.917589 0.000000 35 H 2.820979 7.100332 4.723517 3.483239 0.000000 36 H 7.827507 8.709899 8.492813 5.178801 5.218628 37 H 9.080964 8.294866 9.184168 5.563706 6.814664 38 H 10.967069 9.010675 10.799613 6.946758 8.936828 39 H 9.377410 7.290246 9.403202 4.963143 8.061236 40 H 7.075568 6.407552 7.500483 2.706069 5.604042 41 H 3.371138 5.065909 4.067378 3.174848 4.530691 42 H 3.392059 7.756126 4.611523 6.933902 6.070356 43 H 2.137623 7.874484 3.951337 6.553312 4.571487 44 H 2.793321 5.162498 2.691730 3.639878 2.570026 45 H 4.094744 4.608418 3.796235 2.550678 3.053233 46 H 4.261327 7.302319 6.149634 2.621652 3.063677 47 H 4.435080 8.525009 6.747795 3.870369 2.518517 48 H 3.081854 7.766887 5.619694 3.722224 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325007 0.000000 38 H 4.727339 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962479 2.478375 0.000000 41 H 8.188148 8.735939 9.997396 7.251283 5.383599 42 H 11.086562 12.184462 13.837492 11.501691 9.447789 43 H 9.711807 11.111827 13.067883 11.482251 9.190496 44 H 5.969986 7.012835 8.966423 8.252758 6.073720 45 H 4.768280 5.425312 7.242680 6.626259 4.572200 46 H 5.815617 6.862958 8.427193 6.311204 3.969921 47 H 5.433506 7.012989 8.901674 7.516331 5.117781 48 H 6.732509 8.112567 9.909024 8.020449 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460306 5.950424 4.504915 0.000000 45 H 4.540654 7.163324 6.065251 1.773537 0.000000 46 H 3.524343 6.457589 6.095046 4.759627 4.398001 47 H 4.917465 6.927966 6.017022 4.916232 4.842942 48 H 3.562383 5.190802 4.589619 4.422166 4.743905 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947348154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403405442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000024 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000147 -0.000003061 -0.000001965 2 9 -0.000000474 -0.000001496 -0.000000896 3 9 0.000002275 0.000002951 0.000001409 4 8 0.000000655 0.000000915 0.000000381 5 7 -0.000002064 0.000000617 0.000000839 6 7 -0.000002268 0.000001351 0.000001589 7 7 -0.000002890 0.000002211 0.000002226 8 7 0.000000445 -0.000001000 -0.000000779 9 7 0.000000037 0.000001727 0.000001125 10 6 -0.000002777 0.000002429 0.000002065 11 6 -0.000002409 0.000001410 0.000001419 12 6 -0.000001496 -0.000000292 0.000000112 13 6 0.000000170 -0.000000138 -0.000000071 14 6 0.000000788 -0.000001258 -0.000001000 15 6 0.000002435 -0.000001036 -0.000001251 16 6 0.000000293 -0.000001675 -0.000001250 17 6 -0.000000448 -0.000002822 -0.000001743 18 6 -0.000000029 -0.000001511 -0.000000879 19 6 -0.000000027 0.000001150 0.000000753 20 6 -0.000000040 -0.000000863 -0.000000554 21 6 -0.000000759 -0.000001274 -0.000000681 22 6 -0.000000810 -0.000000674 -0.000000236 23 6 -0.000000009 0.000000489 0.000000314 24 6 0.000000767 0.000000971 0.000000445 25 6 0.000000707 0.000000242 0.000000025 26 6 0.000000595 0.000000319 0.000000076 27 6 0.000001280 0.000001449 0.000000636 28 6 0.000001534 0.000001858 0.000000838 29 6 0.000001264 0.000001133 0.000000464 30 6 0.000000544 -0.000000010 -0.000000139 31 6 0.000000189 -0.000000406 -0.000000348 32 1 -0.000003114 0.000003069 0.000002751 33 1 -0.000002296 0.000000816 0.000001101 34 1 0.000000502 0.000000422 0.000000160 35 1 0.000000365 -0.000002051 -0.000001421 36 1 -0.000000779 -0.000003399 -0.000002053 37 1 -0.000001409 -0.000002168 -0.000001087 38 1 -0.000001371 -0.000001003 -0.000000344 39 1 0.000001351 0.000001834 0.000000892 40 1 0.000001345 0.000000660 0.000000111 41 1 0.000001539 0.000002032 0.000000976 42 1 0.000001503 0.000001469 0.000000616 43 1 0.000000238 -0.000000605 -0.000000451 44 1 -0.000001887 -0.000001041 -0.000000201 45 1 -0.000001729 -0.000000661 -0.000000005 46 1 0.000002835 -0.000000367 -0.000000876 47 1 0.000002848 -0.000001879 -0.000001909 48 1 0.000002727 -0.000000834 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000034 Search for a local minimum. Step number 74 out of a maximum of 270 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 74 DE= -7.73D-12 DEPred=-1.93D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00297 0.00359 0.00483 0.00677 Eigenvalues --- 0.00872 0.00978 0.01496 0.01581 0.01652 Eigenvalues --- 0.01817 0.01912 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02154 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02231 Eigenvalues --- 0.02237 0.02242 0.02277 0.02300 0.02456 Eigenvalues --- 0.02490 0.02569 0.03238 0.03560 0.04580 Eigenvalues --- 0.04796 0.04877 0.05148 0.05518 0.05546 Eigenvalues --- 0.05640 0.06031 0.06617 0.06668 0.07171 Eigenvalues --- 0.07645 0.08446 0.08489 0.09443 0.12509 Eigenvalues --- 0.14992 0.15645 0.15772 0.15898 0.15978 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16085 0.16124 0.16873 0.18103 Eigenvalues --- 0.19250 0.20159 0.20827 0.22003 0.22155 Eigenvalues --- 0.22690 0.22976 0.23465 0.23661 0.23960 Eigenvalues --- 0.24383 0.24708 0.24930 0.24957 0.25022 Eigenvalues --- 0.25119 0.25739 0.25796 0.25912 0.27243 Eigenvalues --- 0.28256 0.29302 0.30190 0.30366 0.30790 Eigenvalues --- 0.32622 0.33537 0.34385 0.34482 0.34542 Eigenvalues --- 0.34667 0.34708 0.34962 0.35157 0.35302 Eigenvalues --- 0.35361 0.35390 0.35398 0.35433 0.35469 Eigenvalues --- 0.35803 0.35919 0.36050 0.36551 0.37376 Eigenvalues --- 0.40278 0.41230 0.41976 0.42304 0.42354 Eigenvalues --- 0.43103 0.43723 0.45374 0.45957 0.46472 Eigenvalues --- 0.46623 0.46953 0.47067 0.47191 0.47503 Eigenvalues --- 0.47929 0.48016 0.49296 0.49662 0.52204 Eigenvalues --- 0.52682 0.54054 0.54338 0.55899 0.59381 Eigenvalues --- 0.63978 0.67731 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.45301091D-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= 2.50137483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001528 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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0.00000 -3.13823 D30 0.93567 0.00000 0.00000 0.00001 0.00001 0.93568 D31 3.05858 -0.00000 0.00000 0.00001 0.00001 3.05859 D32 -1.11153 0.00000 0.00000 0.00001 0.00001 -1.11152 D33 3.05788 0.00000 0.00000 0.00001 0.00001 3.05789 D34 -1.10239 -0.00000 0.00000 0.00001 0.00001 -1.10238 D35 1.01069 0.00000 0.00000 0.00001 0.00001 1.01070 D36 -1.12690 0.00000 0.00000 0.00001 0.00001 -1.12689 D37 0.99602 0.00000 0.00000 0.00001 0.00001 0.99603 D38 3.10909 0.00000 0.00000 0.00001 0.00001 3.10910 D39 -1.03739 0.00000 0.00000 0.00000 0.00000 -1.03738 D40 1.08202 0.00000 0.00000 0.00000 0.00000 1.08203 D41 -3.13518 0.00000 0.00000 0.00001 0.00001 -3.13518 D42 3.13067 0.00000 0.00000 0.00001 0.00001 3.13068 D43 -1.03311 0.00000 0.00000 0.00000 0.00000 -1.03310 D44 1.03288 0.00000 0.00000 0.00001 0.00001 1.03288 D45 1.03474 -0.00000 0.00000 0.00000 0.00000 1.03475 D46 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12903 D47 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 -0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 -0.00000 0.00000 -0.00001 -0.00001 2.33852 D64 -0.80427 0.00000 0.00000 -0.00001 -0.00001 -0.80428 D65 -1.81028 -0.00000 0.00000 -0.00002 -0.00002 -1.81030 D66 1.33009 -0.00000 0.00000 -0.00001 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0.00000 3.14096 D85 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.006696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995903 7.980913 6.702274 2 9 0 -2.021072 10.794847 2.824869 3 9 0 2.456006 9.486253 0.047737 4 8 0 1.048791 8.394539 4.499218 5 7 0 1.085108 11.153082 5.099838 6 7 0 2.101567 10.866825 5.939403 7 7 0 2.715595 12.471337 4.466377 8 7 0 -0.528667 7.361634 6.475025 9 7 0 3.815382 4.272232 11.916710 10 6 0 3.051860 11.684270 5.520911 11 6 0 1.469562 12.101890 4.227248 12 6 0 -0.145205 10.402451 5.142133 13 6 0 -0.085431 9.167044 4.200852 14 6 0 -1.387754 8.319433 4.369446 15 6 0 -1.374612 7.097052 3.444433 16 6 0 -1.518755 7.871975 5.797058 17 6 0 -2.201512 7.295694 8.059299 18 6 0 -0.887684 7.036534 7.763089 19 6 0 3.017356 4.743796 11.213989 20 6 0 0.112754 6.453838 8.663789 21 6 0 -0.089392 6.421221 10.051809 22 6 0 0.857900 5.858343 10.892276 23 6 0 2.035990 5.322352 10.351026 24 6 0 2.253839 5.357312 8.966502 25 6 0 1.297088 5.919451 8.134985 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199054 9.328126 2.028194 28 6 0 1.343976 9.807274 0.734078 29 6 0 0.385404 10.606023 0.126389 30 6 0 -0.757881 10.929725 0.851249 31 6 0 -0.900400 10.449179 2.143916 32 1 0 4.021023 11.717462 5.999902 33 1 0 0.817795 12.487742 3.456417 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243729 8.952910 4.122441 36 1 0 -2.739545 7.102801 8.976856 37 1 0 -0.985792 6.855631 10.483153 38 1 0 0.698122 5.838339 11.965390 39 1 0 3.166895 4.942136 8.552157 40 1 0 1.457179 5.942065 7.062405 41 1 0 1.969917 8.712424 2.474868 42 1 0 0.533519 10.963862 -0.886767 43 1 0 -1.539960 11.550719 0.427231 44 1 0 -0.972776 11.058199 4.869083 45 1 0 -0.281766 10.076399 6.174460 46 1 0 -0.494565 6.482807 3.647961 47 1 0 -2.270148 6.489639 3.598491 48 1 0 -1.344982 7.410119 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411572 3.866804 5.493760 2.823406 0.000000 6 N 5.907170 5.167365 6.061628 3.048715 1.349074 7 N 7.601602 5.285942 5.338773 4.404497 2.190333 8 N 2.553900 5.228562 7.398129 2.731132 4.344017 9 N 9.345494 12.620232 13.034816 8.925616 10.063311 10 C 7.189291 5.813291 5.928065 3.984780 2.080283 11 C 6.561142 3.982406 5.028214 3.741051 1.345160 12 C 4.052698 3.007086 5.792977 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744774 3.804663 5.649730 2.944304 5.024138 16 C 1.735872 4.198739 7.173514 2.923996 4.246396 17 C 1.715255 6.298880 9.522402 4.944300 5.868536 18 C 2.542001 6.308367 8.758313 4.030753 5.284958 19 C 8.184973 11.505577 12.144595 7.892485 9.066166 20 C 3.980358 7.582252 9.429884 4.688937 5.977466 21 C 4.701046 8.665371 10.768237 6.001726 6.949243 22 C 6.075625 9.886385 11.546415 6.880402 7.851001 23 C 6.760273 10.151403 11.120803 6.682556 7.904211 24 C 6.290454 9.249935 9.830228 5.534755 7.064557 25 C 4.973134 7.935805 8.914524 4.405282 6.053754 26 C 5.253763 2.376527 3.627470 2.356603 2.962337 27 C 6.423369 3.627006 2.350987 2.645774 3.574695 28 C 7.601942 4.082922 1.345633 4.032274 4.575814 29 C 7.846445 3.620577 2.355305 4.944935 5.052134 30 C 6.923780 2.347130 3.613629 4.795718 4.636486 31 C 5.591252 1.356130 4.072672 3.683523 3.629766 32 H 7.980750 6.887595 6.546437 4.704044 3.122217 33 H 6.737313 3.365103 4.828227 4.230261 2.133918 34 H 4.084734 4.770614 5.746292 0.978242 3.221684 35 H 2.857636 2.264067 6.243010 3.360719 4.108189 36 H 2.451637 7.210711 10.602064 6.005774 6.787048 37 H 4.427398 8.674015 11.298852 6.505017 7.192829 38 H 6.777672 10.747563 12.586814 7.899421 8.690918 39 H 7.115920 9.693867 9.668481 5.729901 7.404606 40 H 4.910860 7.321505 7.922404 3.570901 5.580753 41 H 6.562427 4.515194 2.593464 2.246668 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014940 43 H 7.364744 2.559586 4.513732 5.765777 5.374231 44 H 4.113796 2.312378 6.121514 3.364315 2.072953 45 H 3.469321 3.842020 6.736498 2.721300 2.045092 46 H 4.222540 4.647730 5.539690 2.600251 5.139531 47 H 3.519103 4.381249 6.627524 3.931324 5.937969 48 H 4.645659 3.477944 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414905 6.377223 0.000000 9 N 9.063885 11.132938 7.617552 0.000000 10 C 1.321517 1.358158 5.693477 9.819751 0.000000 11 C 2.203699 1.321466 5.613862 11.222042 2.086058 12 C 2.428840 3.594595 3.342187 9.957947 3.465220 13 C 3.270286 4.339885 2.937317 9.935290 4.233388 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702620 6.830600 3.157549 10.329333 6.704325 16 C 4.700650 6.391757 1.303979 8.880389 5.958218 17 C 5.980252 7.992141 2.304926 7.760410 7.300748 18 C 5.189661 7.306779 1.376115 6.856586 6.492212 19 C 8.133351 10.263343 6.471872 1.163200 8.976775 20 C 5.554467 7.784815 2.454832 5.389838 6.772993 21 C 6.440153 8.698788 3.724342 4.831487 7.622085 22 C 7.152800 9.406110 4.867706 3.508834 8.222314 23 C 7.085753 9.284339 5.075384 2.592365 8.052080 24 C 6.288183 8.430522 4.238762 3.509921 7.248402 25 C 5.472136 7.641863 2.858100 4.832865 6.568542 26 C 3.967335 4.235140 4.396092 11.257938 4.550644 27 C 4.298800 4.257277 5.160079 11.410082 4.602540 28 C 5.365818 4.786296 6.515092 12.719898 5.417911 29 C 6.066660 5.267322 7.187960 13.816415 6.113385 30 C 5.836926 5.245069 6.664133 13.699685 6.073649 31 C 4.857155 4.749565 5.331944 12.486023 5.343211 32 H 2.100370 2.150389 6.316538 9.512221 1.081578 33 H 3.231201 2.149868 6.099340 12.167855 3.146228 34 H 3.226173 4.967936 1.880403 8.087029 4.335216 35 H 5.083898 6.090363 3.317869 10.925759 6.120401 36 H 6.843271 8.883927 3.348751 7.721524 8.153145 37 H 6.801994 9.024301 4.065721 5.637403 8.015125 38 H 7.972945 10.212838 5.828340 3.488893 9.013673 39 H 6.562266 8.578236 4.881150 3.491349 7.393108 40 H 5.092114 7.138233 2.510732 5.649224 6.155658 41 H 4.081884 4.318746 4.905998 10.595727 4.390996 42 H 7.004626 5.974118 8.264398 14.814775 6.922382 43 H 6.641722 5.939022 7.426100 14.617256 6.859171 44 H 3.260949 3.970291 4.054735 10.892421 4.124868 45 H 2.521963 4.199696 2.742490 9.135010 3.758381 46 H 5.586610 6.843787 2.960708 9.583031 6.568126 47 H 6.614493 7.835277 3.473842 10.542454 7.681383 48 H 6.030950 6.810604 4.158686 11.273439 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731827 4.781983 3.914749 4.692570 18 C 6.611854 4.330136 4.227555 3.662337 4.346441 19 C 10.264100 8.881981 8.853050 8.890329 9.230016 20 C 7.309193 5.297182 5.226717 4.916640 5.465131 21 C 8.284072 6.321251 6.463224 6.130106 6.765054 22 C 9.153066 7.397248 7.524131 7.324428 7.873302 23 C 9.153340 7.595892 7.556899 7.515572 7.904606 24 C 8.280396 6.770128 6.534345 6.570257 6.832686 25 C 7.315921 5.579844 5.285416 5.210333 5.525034 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550039 3.557783 2.529089 3.631872 3.688791 28 C 4.181300 4.690719 3.804158 4.784550 4.699154 29 C 4.497783 5.047839 4.346676 5.135768 5.140034 30 C 4.211038 4.366358 3.844356 4.425841 4.668441 31 C 3.562084 3.092218 2.557153 3.118704 3.626704 32 H 3.130502 4.452244 5.157923 6.592409 7.549270 33 H 1.080677 2.849114 3.520943 4.803423 5.819479 34 H 4.344894 2.658618 1.921397 2.477937 3.055810 35 H 4.869865 2.746770 2.170312 1.093160 2.158534 36 H 8.078753 5.685366 5.840860 4.953359 5.698314 37 H 8.525746 6.466298 6.754302 6.299342 7.053584 38 H 9.985291 8.252221 8.484238 8.258637 8.859306 39 H 8.535095 7.239703 6.881957 7.045994 7.166435 40 H 6.780981 5.113719 4.579151 4.582309 4.737379 41 H 3.848333 3.800557 2.722160 3.875284 3.838666 42 H 5.322070 6.092905 5.430978 6.189674 6.111667 43 H 4.878641 5.049175 4.694441 5.099552 5.382007 44 H 2.732445 1.090612 2.193258 2.814726 4.228686 45 H 3.310800 1.091172 2.181881 2.751040 4.186153 46 H 5.980590 4.209300 2.770958 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717029 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716911 10.206271 6.707143 27 C 4.869414 7.215875 6.518811 10.425983 7.312503 28 C 6.129794 8.516888 7.878090 11.758722 8.697227 29 C 6.577030 8.976718 8.525327 12.815137 9.497482 30 C 5.864281 8.200380 7.933935 12.645335 9.045847 31 C 4.513290 6.828552 6.574300 11.409051 7.713493 32 H 6.746706 7.906522 7.008232 8.765047 7.076481 33 H 5.678325 7.567040 7.153444 11.179744 8.001362 34 H 2.419864 4.139244 3.115772 7.023866 3.712006 35 H 2.120932 4.271650 4.331936 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240175 9.655018 6.844926 42 H 7.644940 10.048281 9.605401 13.830653 10.570264 43 H 6.509121 8.763068 8.638180 13.544648 9.826014 44 H 3.363220 5.083671 4.955431 9.800544 6.064511 45 H 2.555789 3.869155 3.483053 8.044731 4.413088 46 H 2.756333 4.799412 4.170783 8.520712 5.052544 47 H 2.703542 4.533568 4.422010 9.434060 5.597923 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952580 7.852909 6.652485 27 C 8.630677 9.525111 9.274493 8.063501 6.994396 28 C 10.016987 10.909598 10.633866 9.402278 8.360072 29 C 10.782020 11.775740 11.626901 10.449288 9.323772 30 C 10.267609 11.364501 11.379548 10.294638 9.076263 31 C 8.911619 10.034999 10.112537 9.078767 7.825618 32 H 7.833494 8.262563 7.985616 7.237069 6.752432 33 H 9.006934 9.962055 10.018106 9.125037 8.078439 34 H 5.034714 5.924448 5.771273 4.663894 3.474751 35 H 6.797648 8.063940 8.384046 7.524717 6.151404 36 H 2.939963 4.261352 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575012 7.312913 6.347466 42 H 11.860694 12.842017 12.663809 11.466464 10.364416 43 H 11.002200 12.151957 12.249967 11.210279 9.958388 44 H 7.010177 8.165092 8.485535 7.726577 6.498086 45 H 5.332089 6.430290 6.739188 6.041074 4.859697 46 H 6.416948 7.395892 7.258199 6.091579 4.864234 47 H 6.812172 7.961314 8.093338 7.110848 5.799143 48 H 7.819359 8.911867 8.890883 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518649 5.426500 6.208406 6.996512 7.068740 33 H 3.021519 3.488317 3.856541 3.849274 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018415 9.197708 37 H 8.273018 9.075963 10.449138 11.099918 10.460581 38 H 9.977484 10.544070 11.929458 12.766776 12.311226 39 H 8.079425 8.103789 9.386957 10.526627 10.514707 40 H 5.843050 6.072505 7.416224 8.426715 8.268114 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954015 4.025627 45 H 3.453068 4.465900 5.684472 6.107764 5.412156 46 H 3.330319 3.686168 4.787800 5.493335 5.259849 47 H 4.009941 4.749548 5.680973 6.004337 5.435867 48 H 2.665378 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379465 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962755 4.917611 0.000000 35 H 2.820978 7.100333 4.723511 3.483237 0.000000 36 H 7.827501 8.709916 8.492792 5.178800 5.218629 37 H 9.080956 8.294886 9.184150 5.563701 6.814664 38 H 10.967064 9.010705 10.799607 6.946755 8.936828 39 H 9.377418 7.290307 9.403244 4.963151 8.061237 40 H 7.075578 6.407606 7.500523 2.706081 5.604043 41 H 3.371138 5.065881 4.067413 3.174848 4.530690 42 H 3.392059 7.756082 4.611537 6.933902 6.070354 43 H 2.137623 7.874452 3.951328 6.553311 4.571486 44 H 2.793328 5.162500 2.691721 3.639877 2.570027 45 H 4.094748 4.608421 3.796231 2.550676 3.053246 46 H 4.261334 7.302313 6.149653 2.621639 3.063677 47 H 4.435082 8.525006 6.747801 3.870360 2.518516 48 H 3.081860 7.766870 5.619706 3.722212 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735933 9.997392 7.251295 5.383613 42 H 11.086560 12.184455 13.837486 11.501701 9.447800 43 H 9.711801 11.111819 13.067878 11.482259 9.190505 44 H 5.969962 7.012811 8.966405 8.252765 6.073727 45 H 4.768269 5.425296 7.242666 6.626263 4.572209 46 H 5.815621 6.862955 8.427186 6.311188 3.969904 47 H 5.433517 7.012994 8.901675 7.516316 5.117764 48 H 6.732514 8.112566 9.909020 8.020435 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950432 4.504922 0.000000 45 H 4.540649 7.163324 6.065255 1.773537 0.000000 46 H 3.524346 6.457598 6.095055 4.759625 4.397998 47 H 4.917464 6.927969 6.017025 4.916230 4.842946 48 H 3.562378 5.190807 4.589627 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328932 0.0737925 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947847345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403904459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000002 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1367 17. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000317 -0.000003150 -0.000002009 2 9 -0.000000433 -0.000001541 -0.000000863 3 9 0.000002286 0.000002935 0.000001387 4 8 0.000000736 0.000000713 0.000000443 5 7 -0.000002143 0.000000824 0.000001006 6 7 -0.000002343 0.000001520 0.000001405 7 7 -0.000002774 0.000002320 0.000002204 8 7 0.000000430 -0.000000870 -0.000000776 9 7 0.000000017 0.000001708 0.000001120 10 6 -0.000002749 0.000002310 0.000002235 11 6 -0.000002483 0.000001068 0.000001355 12 6 -0.000001420 -0.000000310 0.000000118 13 6 0.000000031 -0.000000028 -0.000000161 14 6 0.000000818 -0.000001211 -0.000001052 15 6 0.000002403 -0.000001116 -0.000001280 16 6 0.000000452 -0.000001752 -0.000001129 17 6 -0.000000397 -0.000002711 -0.000001713 18 6 -0.000000024 -0.000001561 -0.000001035 19 6 -0.000000076 0.000001209 0.000000703 20 6 -0.000000015 -0.000000844 -0.000000596 21 6 -0.000000789 -0.000001322 -0.000000634 22 6 -0.000000727 -0.000000673 -0.000000266 23 6 0.000000025 0.000000468 0.000000328 24 6 0.000000751 0.000000959 0.000000526 25 6 0.000000752 0.000000293 0.000000024 26 6 0.000000545 0.000000286 0.000000068 27 6 0.000001236 0.000001444 0.000000701 28 6 0.000001550 0.000001865 0.000000868 29 6 0.000001250 0.000001123 0.000000429 30 6 0.000000528 -0.000000014 -0.000000112 31 6 0.000000210 -0.000000384 -0.000000254 32 1 -0.000003069 0.000003114 0.000002774 33 1 -0.000002308 0.000000853 0.000001057 34 1 0.000000634 0.000000454 0.000000187 35 1 0.000000365 -0.000001973 -0.000001380 36 1 -0.000000786 -0.000003403 -0.000002050 37 1 -0.000001436 -0.000002189 -0.000001094 38 1 -0.000001393 -0.000001024 -0.000000356 39 1 0.000001341 0.000001849 0.000000881 40 1 0.000001334 0.000000654 0.000000112 41 1 0.000001546 0.000002032 0.000000966 42 1 0.000001499 0.000001472 0.000000610 43 1 0.000000239 -0.000000600 -0.000000455 44 1 -0.000001864 -0.000001000 -0.000000249 45 1 -0.000001781 -0.000000718 -0.000000055 46 1 0.000002796 -0.000000350 -0.000000897 47 1 0.000002827 -0.000001889 -0.000001903 48 1 0.000002722 -0.000000840 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000037 Search for a local minimum. Step number 75 out of a maximum of 270 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 75 DE= 4.68D-11 DEPred=-8.01D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00306 0.00315 0.00455 0.00698 Eigenvalues --- 0.00866 0.00974 0.01504 0.01576 0.01651 Eigenvalues --- 0.01816 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02153 0.02175 0.02179 0.02190 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02237 0.02243 0.02277 0.02300 0.02458 Eigenvalues --- 0.02490 0.02564 0.03231 0.03566 0.04580 Eigenvalues --- 0.04796 0.04876 0.05138 0.05526 0.05555 Eigenvalues --- 0.05640 0.06026 0.06622 0.06682 0.07250 Eigenvalues --- 0.07654 0.08443 0.08459 0.09439 0.12549 Eigenvalues --- 0.15128 0.15681 0.15773 0.15900 0.15978 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16025 0.16084 0.16125 0.16987 0.18079 Eigenvalues --- 0.19301 0.20146 0.20858 0.22007 0.22154 Eigenvalues --- 0.22721 0.22977 0.23466 0.23660 0.23968 Eigenvalues --- 0.24385 0.24720 0.24926 0.24960 0.25023 Eigenvalues --- 0.25121 0.25739 0.25761 0.25911 0.27143 Eigenvalues --- 0.28227 0.29321 0.30186 0.30402 0.30789 Eigenvalues --- 0.32638 0.33552 0.34390 0.34484 0.34543 Eigenvalues --- 0.34667 0.34701 0.34962 0.35149 0.35304 Eigenvalues --- 0.35361 0.35390 0.35401 0.35433 0.35470 Eigenvalues --- 0.35803 0.35918 0.36047 0.36539 0.37376 Eigenvalues --- 0.40319 0.41243 0.42109 0.42303 0.42364 Eigenvalues --- 0.43126 0.43734 0.45375 0.46100 0.46449 Eigenvalues --- 0.46604 0.46954 0.47068 0.47218 0.47493 Eigenvalues --- 0.47935 0.48043 0.49297 0.49766 0.52257 Eigenvalues --- 0.52696 0.54132 0.54324 0.55955 0.59404 Eigenvalues --- 0.64085 0.67753 1.25990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.02336336D-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= 2.57492969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001822 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 -0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47102 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00002 -0.00002 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00002 -0.00002 -2.71804 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 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0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.751761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980902 6.702271 2 9 0 -2.021072 10.794854 2.824872 3 9 0 2.455993 9.486240 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085114 11.153078 5.099842 6 7 0 2.101561 10.866822 5.939422 7 7 0 2.715620 12.471311 4.466384 8 7 0 -0.528667 7.361642 6.475026 9 7 0 3.815391 4.272250 11.916710 10 6 0 3.051866 11.684253 5.520932 11 6 0 1.469587 12.101871 4.227244 12 6 0 -0.145204 10.402456 5.142131 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319439 4.369447 15 6 0 -1.374620 7.097059 3.444432 16 6 0 -1.518757 7.871978 5.797058 17 6 0 -2.201516 7.295683 8.059295 18 6 0 -0.887686 7.036533 7.763088 19 6 0 3.017363 4.743811 11.213989 20 6 0 0.112754 6.453841 8.663788 21 6 0 -0.089403 6.421201 10.051806 22 6 0 0.857891 5.858327 10.892273 23 6 0 2.035995 5.322363 10.351026 24 6 0 2.253854 5.357345 8.966503 25 6 0 1.297101 5.919480 8.134986 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328121 2.028190 28 6 0 1.343967 9.807267 0.734072 29 6 0 0.385396 10.606019 0.126385 30 6 0 -0.757886 10.929726 0.851248 31 6 0 -0.900403 10.449182 2.143916 32 1 0 4.021024 11.717443 5.999934 33 1 0 0.817833 12.487720 3.456401 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952918 4.122445 36 1 0 -2.739551 7.102783 8.976850 37 1 0 -0.985814 6.855589 10.483149 38 1 0 0.698104 5.838305 11.965386 39 1 0 3.166921 4.942190 8.552161 40 1 0 1.457202 5.942110 7.062408 41 1 0 1.969909 8.712417 2.474862 42 1 0 0.533510 10.963855 -0.886772 43 1 0 -1.539964 11.550722 0.427231 44 1 0 -0.972769 11.058209 4.869076 45 1 0 -0.281772 10.076405 6.174457 46 1 0 -0.494574 6.482812 3.647957 47 1 0 -2.270157 6.489647 3.598493 48 1 0 -1.344994 7.410127 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411583 3.866808 5.493770 2.823401 0.000000 6 N 5.907171 5.167369 6.061656 3.048719 1.349074 7 N 7.601613 5.285955 5.338780 4.404481 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344008 9 N 9.345495 12.620229 13.034813 8.925613 10.063294 10 C 7.189294 5.813301 5.928093 3.984774 2.080283 11 C 6.561158 3.982417 5.028208 3.741034 1.345160 12 C 4.052712 3.007083 5.792980 2.422948 1.441841 13 C 4.016829 2.879196 4.879463 1.404367 2.474406 14 C 2.853564 2.985712 5.900262 2.441155 3.831198 15 C 3.744766 3.804661 5.649724 2.944307 5.024138 16 C 1.735872 4.198740 7.173511 2.923996 4.246395 17 C 1.715255 6.298884 9.522401 4.944302 5.868543 18 C 2.542001 6.308369 8.758311 4.030753 5.284956 19 C 8.184974 11.505574 12.144593 7.892482 9.066150 20 C 3.980358 7.582252 9.429882 4.688937 5.977459 21 C 4.701046 8.665377 10.768243 6.001733 6.949251 22 C 6.075625 9.886389 11.546421 6.880407 7.851005 23 C 6.760274 10.151401 11.120800 6.682554 7.904198 24 C 6.290455 9.249927 9.830218 5.534745 7.064527 25 C 4.973135 7.935796 8.914513 4.405271 6.053725 26 C 5.253767 2.376527 3.627470 2.356603 2.962343 27 C 6.423370 3.627006 2.350987 2.645775 3.574702 28 C 7.601942 4.082922 1.345633 4.032275 4.575823 29 C 7.846447 3.620577 2.355306 4.944935 5.052143 30 C 6.923783 2.347130 3.613629 4.795718 4.636495 31 C 5.591257 1.356130 4.072672 3.683523 3.629772 32 H 7.980749 6.887606 6.546475 4.704042 3.122217 33 H 6.737337 3.365116 4.828199 4.230239 2.133918 34 H 4.084737 4.770613 5.746292 0.978242 3.221675 35 H 2.857637 2.264067 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005777 6.787057 37 H 4.427398 8.674028 11.298865 6.505030 7.192853 38 H 6.777672 10.747571 12.586824 7.899430 8.690931 39 H 7.115921 9.693853 9.668463 5.729884 7.404563 40 H 4.910862 7.321491 7.922384 3.570878 5.580708 41 H 6.562427 4.515194 2.593464 2.246669 3.691911 42 H 8.885290 4.508963 2.598573 5.989638 6.014950 43 H 7.364748 2.559586 4.513732 5.765777 5.374239 44 H 4.113819 2.312372 6.121511 3.364315 2.072954 45 H 3.469331 3.842012 6.736502 2.721303 2.045092 46 H 4.222533 4.647727 5.539681 2.600254 5.139529 47 H 3.519090 4.381248 6.627517 3.931326 5.937969 48 H 4.645652 3.477942 4.927405 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414890 6.377207 0.000000 9 N 9.063860 11.132899 7.617552 0.000000 10 C 1.321517 1.358158 5.693460 9.819712 0.000000 11 C 2.203699 1.321466 5.613851 11.222016 2.086058 12 C 2.428839 3.594595 3.342185 9.957944 3.465220 13 C 3.270291 4.339881 2.937315 9.935288 4.233389 14 C 4.596664 5.838249 2.467565 10.020662 5.688422 15 C 5.702624 6.830596 3.157553 10.329339 6.704326 16 C 4.700644 6.391753 1.303979 8.880389 5.958211 17 C 5.980248 7.992144 2.304925 7.760410 7.300744 18 C 5.189649 7.306769 1.376115 6.856586 6.492198 19 C 8.133327 10.263307 6.471872 1.163200 8.976738 20 C 5.554450 7.784796 2.454832 5.389838 6.772970 21 C 6.440153 8.698789 3.724344 4.831487 7.622080 22 C 7.152795 9.406103 4.867707 3.508834 8.222302 23 C 7.085730 9.284307 5.075384 2.592364 8.052046 24 C 6.288144 8.430470 4.238761 3.509921 7.248349 25 C 5.472097 7.641815 2.858099 4.832865 6.568493 26 C 3.967349 4.235144 4.396090 11.257935 4.550657 27 C 4.298822 4.257279 5.160077 11.410080 4.602559 28 C 5.365843 4.786305 6.515090 12.719895 5.417936 29 C 6.066683 5.267338 7.187958 13.816412 6.113410 30 C 5.836943 5.245087 6.664131 13.699682 6.073670 31 C 4.857168 4.749578 5.331943 12.486020 5.343226 32 H 2.100370 2.150389 6.316518 9.512172 1.081578 33 H 3.231201 2.149868 6.099331 12.167832 3.146228 34 H 3.226167 4.967916 1.880402 8.087026 4.335203 35 H 5.083896 6.090366 3.317868 10.925758 6.120402 36 H 6.843268 8.883934 3.348751 7.721526 8.153143 37 H 6.802008 9.024323 4.065725 5.637402 8.015139 38 H 7.972949 10.212843 5.828342 3.488893 9.013672 39 H 6.562214 8.578164 4.881148 3.491350 7.393037 40 H 5.092060 7.138166 2.510730 5.649224 6.155592 41 H 4.081907 4.318741 4.905995 10.595724 4.391012 42 H 7.004650 5.974137 8.264395 14.814772 6.922410 43 H 6.641737 5.939043 7.426099 14.617253 6.859192 44 H 3.260947 3.970294 4.054739 10.892422 4.124868 45 H 2.521959 4.199696 2.742488 9.135011 3.758379 46 H 5.586615 6.843777 2.960713 9.583040 6.568124 47 H 6.614493 7.835273 3.473846 10.542461 7.681382 48 H 6.030959 6.810603 4.158689 11.273446 6.881581 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952777 2.505893 1.501818 2.481154 17 C 7.159683 4.731839 4.781987 3.914749 4.692565 18 C 6.611851 4.330141 4.227556 3.662338 4.346441 19 C 10.264076 8.881978 8.853048 8.890329 9.230022 20 C 7.309183 5.297184 5.226717 4.916640 5.465133 21 C 8.284080 6.321266 6.463232 6.130109 6.765054 22 C 9.153067 7.397259 7.524136 7.324430 7.873303 23 C 9.153319 7.595891 7.556898 7.515573 7.904611 24 C 8.280356 6.770114 6.534336 6.570256 6.832694 25 C 7.315884 5.579830 5.285406 5.210332 5.525042 26 C 3.187442 2.502642 1.520224 2.534737 3.002054 27 C 3.550031 3.557785 2.529089 3.631870 3.688786 28 C 4.181296 4.690721 3.804158 4.784548 4.699148 29 C 4.497787 5.047839 4.346676 5.135766 5.140029 30 C 4.211046 4.366357 3.844355 4.425840 4.668437 31 C 3.562091 3.092217 2.557152 3.118703 3.626701 32 H 3.130502 4.452243 5.157927 6.592407 7.549272 33 H 1.080677 2.849115 3.520932 4.803421 5.819470 34 H 4.344876 2.658617 1.921397 2.477939 3.055816 35 H 4.869869 2.746769 2.170312 1.093160 2.158535 36 H 8.078767 5.685380 5.840864 4.953358 5.698308 37 H 8.525773 6.466325 6.754316 6.299347 7.053581 38 H 9.985303 8.252239 8.484248 8.258640 8.859306 39 H 8.535038 7.239680 6.881942 7.045992 7.166446 40 H 6.780926 5.113692 4.579132 4.582306 4.737391 41 H 3.848319 3.800560 2.722160 3.875281 3.838662 42 H 5.322075 6.092905 5.430977 6.189672 6.111661 43 H 4.878653 5.049173 4.694440 5.099551 5.382003 44 H 2.732450 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751036 4.186151 46 H 5.980579 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206269 6.707142 27 C 4.869413 7.215876 6.518810 10.425981 7.312501 28 C 6.129793 8.516888 7.878090 11.758720 8.697226 29 C 6.577029 8.976719 8.525326 12.815135 9.497481 30 C 5.864280 8.200383 7.933935 12.645333 9.045846 31 C 4.513291 6.828555 6.574301 11.409048 7.713493 32 H 6.746697 7.906512 7.008213 8.765001 7.076453 33 H 5.678327 7.567057 7.153446 11.179724 8.001357 34 H 2.419865 4.139246 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844924 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509121 8.763071 8.638180 13.544645 9.826013 44 H 3.363230 5.083691 4.955443 9.800545 6.064519 45 H 2.555789 3.869166 3.483059 8.044733 4.413093 46 H 2.756332 4.799407 4.170785 8.520719 5.052548 47 H 2.703540 4.533559 4.422009 9.434065 5.597925 48 H 3.435153 5.727328 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952578 7.852900 6.652475 27 C 8.630684 9.525116 9.274491 8.063491 6.994385 28 C 10.016993 10.909604 10.633864 9.402267 8.360061 29 C 10.782027 11.775745 11.626899 10.449278 9.323762 30 C 10.267616 11.364507 11.379546 10.294629 9.076254 31 C 8.911626 10.035004 10.112535 9.078758 7.825609 32 H 7.833482 8.262544 7.985573 7.237007 6.752376 33 H 9.006947 9.962061 10.018089 9.125001 8.078406 34 H 5.034720 5.924452 5.771271 4.663885 3.474740 35 H 6.797650 8.063941 8.384045 7.524715 6.151401 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575010 7.312903 6.347454 42 H 11.860700 12.842023 12.663807 11.466455 10.364406 43 H 11.002207 12.151962 12.249965 11.210270 9.958379 44 H 7.010197 8.165108 8.485538 7.726568 6.498078 45 H 5.332106 6.430304 6.739190 6.041064 4.859686 46 H 6.416949 7.395895 7.258206 6.091590 4.864244 47 H 6.812167 7.961312 8.093343 7.110860 5.799155 48 H 7.819360 8.911869 8.890889 7.766403 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518665 5.426524 6.208439 6.996544 7.068765 33 H 3.021505 3.488292 3.856517 3.849261 3.420096 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100760 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273032 9.075977 10.449152 11.099932 10.460595 38 H 9.977493 10.544080 11.929468 12.766786 12.311236 39 H 8.079409 8.103772 9.386940 10.526611 10.514692 40 H 5.843031 6.072485 7.416205 8.426697 8.268097 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972484 4.902079 4.954009 4.025621 45 H 3.453067 4.465903 5.684475 6.107764 5.412153 46 H 3.330315 3.686161 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680968 6.004332 5.435864 48 H 2.665376 3.207376 3.967857 4.285567 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379483 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962742 4.917593 0.000000 35 H 2.820978 7.100333 4.723518 3.483239 0.000000 36 H 7.827505 8.709907 8.492814 5.178802 5.218628 37 H 9.080970 8.294893 9.184183 5.563713 6.814668 38 H 10.967073 9.010697 10.799624 6.946762 8.936830 39 H 9.377403 7.290226 9.403191 4.963135 8.061234 40 H 7.075561 6.407534 7.500473 2.706058 5.604040 41 H 3.371138 5.065904 4.067384 3.174848 4.530689 42 H 3.392059 7.756119 4.611525 6.933902 6.070353 43 H 2.137623 7.874477 3.951334 6.553312 4.571486 44 H 2.793322 5.162499 2.691730 3.639879 2.570030 45 H 4.094745 4.608418 3.796235 2.550678 3.053239 46 H 4.261330 7.302313 6.149636 2.621646 3.063677 47 H 4.435081 8.525006 6.747796 3.870365 2.518517 48 H 3.081857 7.766879 5.619696 3.722219 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735947 9.997402 7.251276 5.383591 42 H 11.086561 12.184469 13.837497 11.501685 9.447782 43 H 9.711805 11.111833 13.067887 11.482245 9.190490 44 H 5.969984 7.012844 8.966427 8.252747 6.073708 45 H 4.768282 5.425325 7.242686 6.626245 4.572186 46 H 5.815615 6.862953 8.427187 6.311202 3.969920 47 H 5.433506 7.012983 8.901669 7.516333 5.117784 48 H 6.732508 8.112565 9.909021 8.020445 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950426 4.504916 0.000000 45 H 4.540654 7.163324 6.065251 1.773537 0.000000 46 H 3.524339 6.457590 6.095049 4.759628 4.398000 47 H 4.917460 6.927964 6.017023 4.916233 4.842943 48 H 3.562376 5.190800 4.589622 4.422169 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948934320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404991483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000009 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2912 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1610 1393. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000120 -0.000003161 -0.000002034 2 9 -0.000000492 -0.000001494 -0.000000935 3 9 0.000002242 0.000002968 0.000001414 4 8 0.000000612 0.000000903 0.000000270 5 7 -0.000002107 0.000000753 0.000000829 6 7 -0.000002173 0.000001333 0.000001676 7 7 -0.000003010 0.000002205 0.000002199 8 7 0.000000424 -0.000000994 -0.000000762 9 7 0.000000003 0.000001723 0.000001118 10 6 -0.000002830 0.000002404 0.000002075 11 6 -0.000002246 0.000001426 0.000001404 12 6 -0.000001540 -0.000000521 0.000000124 13 6 0.000000250 -0.000000116 -0.000000093 14 6 0.000000793 -0.000001376 -0.000000930 15 6 0.000002433 -0.000001031 -0.000001224 16 6 0.000000285 -0.000001603 -0.000001279 17 6 -0.000000496 -0.000002729 -0.000001708 18 6 -0.000000048 -0.000001527 -0.000000917 19 6 -0.000000054 0.000001187 0.000000691 20 6 0.000000001 -0.000000863 -0.000000471 21 6 -0.000000800 -0.000001277 -0.000000679 22 6 -0.000000640 -0.000000716 -0.000000296 23 6 -0.000000043 0.000000494 0.000000374 24 6 0.000000744 0.000000943 0.000000532 25 6 0.000000773 0.000000243 0.000000013 26 6 0.000000585 0.000000316 0.000000105 27 6 0.000001335 0.000001454 0.000000589 28 6 0.000001560 0.000001836 0.000000866 29 6 0.000001239 0.000001141 0.000000464 30 6 0.000000581 -0.000000013 -0.000000168 31 6 0.000000154 -0.000000360 -0.000000335 32 1 -0.000003119 0.000003086 0.000002742 33 1 -0.000002315 0.000000805 0.000001116 34 1 0.000000489 0.000000482 0.000000222 35 1 0.000000402 -0.000001983 -0.000001391 36 1 -0.000000735 -0.000003414 -0.000002032 37 1 -0.000001428 -0.000002147 -0.000001110 38 1 -0.000001381 -0.000000995 -0.000000352 39 1 0.000001328 0.000001827 0.000000886 40 1 0.000001311 0.000000651 0.000000087 41 1 0.000001538 0.000002032 0.000000983 42 1 0.000001497 0.000001467 0.000000628 43 1 0.000000242 -0.000000610 -0.000000453 44 1 -0.000001861 -0.000001016 -0.000000249 45 1 -0.000001738 -0.000000643 0.000000023 46 1 0.000002802 -0.000000355 -0.000000899 47 1 0.000002826 -0.000001897 -0.000001913 48 1 0.000002722 -0.000000838 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000046 Search for a local minimum. Step number 76 out of a maximum of 270 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 76 DE= -2.82D-11 DEPred=-6.75D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00301 0.00362 0.00489 0.00676 Eigenvalues --- 0.00871 0.00977 0.01502 0.01579 0.01651 Eigenvalues --- 0.01816 0.01912 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02175 0.02179 0.02190 Eigenvalues --- 0.02197 0.02203 0.02216 0.02224 0.02230 Eigenvalues --- 0.02237 0.02242 0.02279 0.02300 0.02456 Eigenvalues --- 0.02490 0.02569 0.03231 0.03566 0.04583 Eigenvalues --- 0.04802 0.04880 0.05146 0.05523 0.05550 Eigenvalues --- 0.05641 0.06030 0.06637 0.06678 0.07182 Eigenvalues --- 0.07629 0.08447 0.08471 0.09443 0.12530 Eigenvalues --- 0.15085 0.15633 0.15775 0.15897 0.15978 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16026 0.16085 0.16123 0.16931 0.18109 Eigenvalues --- 0.19290 0.20158 0.20872 0.21998 0.22143 Eigenvalues --- 0.22726 0.22978 0.23467 0.23662 0.23959 Eigenvalues --- 0.24374 0.24709 0.24925 0.24956 0.25022 Eigenvalues --- 0.25119 0.25735 0.25773 0.25916 0.27153 Eigenvalues --- 0.28246 0.29309 0.30184 0.30378 0.30755 Eigenvalues --- 0.32635 0.33544 0.34380 0.34483 0.34534 Eigenvalues --- 0.34666 0.34706 0.34960 0.35147 0.35303 Eigenvalues --- 0.35361 0.35390 0.35403 0.35434 0.35470 Eigenvalues --- 0.35797 0.35918 0.36042 0.36557 0.37382 Eigenvalues --- 0.40153 0.41233 0.42064 0.42294 0.42385 Eigenvalues --- 0.43126 0.43768 0.45374 0.46055 0.46461 Eigenvalues --- 0.46663 0.46957 0.47050 0.47228 0.47489 Eigenvalues --- 0.47955 0.48029 0.49317 0.49677 0.52225 Eigenvalues --- 0.52702 0.54121 0.54330 0.55935 0.59373 Eigenvalues --- 0.63988 0.67733 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.19882382D-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= 2.45981363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.926778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995904 7.980913 6.702274 2 9 0 -2.021073 10.794846 2.824869 3 9 0 2.456007 9.486254 0.047738 4 8 0 1.048791 8.394539 4.499218 5 7 0 1.085107 11.153082 5.099838 6 7 0 2.101566 10.866825 5.939403 7 7 0 2.715594 12.471338 4.466378 8 7 0 -0.528667 7.361633 6.475025 9 7 0 3.815383 4.272232 11.916708 10 6 0 3.051859 11.684270 5.520912 11 6 0 1.469561 12.101890 4.227248 12 6 0 -0.145205 10.402450 5.142134 13 6 0 -0.085431 9.167044 4.200852 14 6 0 -1.387754 8.319432 4.369445 15 6 0 -1.374611 7.097051 3.444432 16 6 0 -1.518755 7.871974 5.797058 17 6 0 -2.201512 7.295693 8.059299 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017356 4.743797 11.213988 20 6 0 0.112754 6.453838 8.663788 21 6 0 -0.089390 6.421225 10.051809 22 6 0 0.857902 5.858347 10.892276 23 6 0 2.035990 5.322353 10.351026 24 6 0 2.253837 5.357307 8.966500 25 6 0 1.297085 5.919446 8.134984 26 6 0 0.058484 9.646032 2.765254 27 6 0 1.199055 9.328127 2.028195 28 6 0 1.343977 9.807275 0.734079 29 6 0 0.385405 10.606024 0.126390 30 6 0 -0.757881 10.929725 0.851249 31 6 0 -0.900400 10.449179 2.143916 32 1 0 4.021022 11.717463 5.999903 33 1 0 0.817794 12.487742 3.456417 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243730 8.952909 4.122440 36 1 0 -2.739545 7.102800 8.976856 37 1 0 -0.985788 6.855639 10.483153 38 1 0 0.698126 5.838347 11.965391 39 1 0 3.166891 4.942128 8.552156 40 1 0 1.457175 5.942057 7.062404 41 1 0 1.969918 8.712425 2.474869 42 1 0 0.533520 10.963863 -0.886766 43 1 0 -1.539960 11.550719 0.427231 44 1 0 -0.972776 11.058198 4.869083 45 1 0 -0.281767 10.076399 6.174461 46 1 0 -0.494565 6.482806 3.647962 47 1 0 -2.270148 6.489639 3.598490 48 1 0 -1.344981 7.410119 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411572 3.866804 5.493759 2.823406 0.000000 6 N 5.907170 5.167365 6.061627 3.048716 1.349074 7 N 7.601602 5.285942 5.338771 4.404498 2.190333 8 N 2.553900 5.228562 7.398128 2.731131 4.344017 9 N 9.345494 12.620232 13.034814 8.925615 10.063310 10 C 7.189291 5.813292 5.928064 3.984780 2.080283 11 C 6.561142 3.982406 5.028213 3.741052 1.345160 12 C 4.052699 3.007087 5.792977 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900265 2.441154 3.831199 15 C 3.744774 3.804662 5.649731 2.944304 5.024139 16 C 1.735872 4.198739 7.173514 2.923996 4.246396 17 C 1.715255 6.298879 9.522402 4.944300 5.868536 18 C 2.542001 6.308367 8.758312 4.030753 5.284958 19 C 8.184973 11.505576 12.144593 7.892484 9.066165 20 C 3.980358 7.582252 9.429883 4.688937 5.977466 21 C 4.701046 8.665369 10.768235 6.001724 6.949239 22 C 6.075625 9.886383 11.546413 6.880399 7.850998 23 C 6.760273 10.151403 11.120801 6.682555 7.904211 24 C 6.290453 9.249936 9.830229 5.534756 7.064560 25 C 4.973134 7.935806 8.914525 4.405284 6.053758 26 C 5.253764 2.376527 3.627470 2.356603 2.962337 27 C 6.423370 3.627006 2.350987 2.645774 3.574694 28 C 7.601942 4.082923 1.345633 4.032274 4.575813 29 C 7.846446 3.620577 2.355305 4.944934 5.052133 30 C 6.923780 2.347130 3.613629 4.795718 4.636486 31 C 5.591252 1.356130 4.072672 3.683523 3.629765 32 H 7.980750 6.887595 6.546436 4.704044 3.122217 33 H 6.737313 3.365103 4.828225 4.230261 2.133918 34 H 4.084734 4.770614 5.746292 0.978242 3.221684 35 H 2.857636 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210711 10.602064 6.005774 6.787048 37 H 4.427398 8.674012 11.298848 6.505014 7.192823 38 H 6.777672 10.747561 12.586811 7.899419 8.690913 39 H 7.115919 9.693868 9.668482 5.729903 7.404611 40 H 4.910859 7.321507 7.922406 3.570905 5.580759 41 H 6.562427 4.515194 2.593464 2.246668 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014939 43 H 7.364744 2.559586 4.513732 5.765777 5.374230 44 H 4.113797 2.312378 6.121513 3.364315 2.072953 45 H 3.469321 3.842020 6.736498 2.721300 2.045092 46 H 4.222540 4.647730 5.539692 2.600252 5.139532 47 H 3.519104 4.381248 6.627525 3.931324 5.937970 48 H 4.645660 3.477944 4.927411 3.334113 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414905 6.377223 0.000000 9 N 9.063884 11.132937 7.617551 0.000000 10 C 1.321517 1.358158 5.693477 9.819750 0.000000 11 C 2.203700 1.321466 5.613862 11.222041 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465221 13 C 3.270287 4.339885 2.937316 9.935289 4.233388 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830601 3.157549 10.329332 6.704326 16 C 4.700651 6.391757 1.303979 8.880388 5.958218 17 C 5.980252 7.992140 2.304926 7.760409 7.300748 18 C 5.189661 7.306779 1.376115 6.856585 6.492212 19 C 8.133350 10.263342 6.471872 1.163200 8.976774 20 C 5.554466 7.784814 2.454832 5.389838 6.772992 21 C 6.440149 8.698784 3.724341 4.831487 7.622081 22 C 7.152796 9.406106 4.867705 3.508833 8.222310 23 C 7.085752 9.284338 5.075383 2.592364 8.052080 24 C 6.288186 8.430525 4.238762 3.509920 7.248405 25 C 5.472140 7.641866 2.858101 4.832864 6.568546 26 C 3.967335 4.235140 4.396092 11.257936 4.550644 27 C 4.298799 4.257276 5.160079 11.410081 4.602539 28 C 5.365817 4.786295 6.515092 12.719896 5.417910 29 C 6.066659 5.267321 7.187960 13.816413 6.113384 30 C 5.836926 5.245069 6.664133 13.699684 6.073648 31 C 4.857155 4.749565 5.331944 12.486022 5.343211 32 H 2.100370 2.150388 6.316538 9.512220 1.081578 33 H 3.231201 2.149868 6.099339 12.167854 3.146228 34 H 3.226173 4.967936 1.880403 8.087028 4.335217 35 H 5.083898 6.090363 3.317868 10.925758 6.120401 36 H 6.843271 8.883927 3.348751 7.721523 8.153145 37 H 6.801987 9.024295 4.065720 5.637403 8.015118 38 H 7.972939 10.212832 5.828339 3.488893 9.013667 39 H 6.562272 8.578243 4.881150 3.491349 7.393115 40 H 5.092122 7.138240 2.510733 5.649224 6.155666 41 H 4.081883 4.318746 4.905998 10.595725 4.390995 42 H 7.004625 5.974117 8.264397 14.814773 6.922381 43 H 6.641721 5.939021 7.426100 14.617255 6.859170 44 H 3.260949 3.970290 4.054735 10.892421 4.124868 45 H 2.521964 4.199696 2.742490 9.135009 3.758382 46 H 5.586611 6.843788 2.960707 9.583030 6.568127 47 H 6.614493 7.835277 3.473843 10.542454 7.681384 48 H 6.030950 6.810604 4.158685 11.273438 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731827 4.781983 3.914749 4.692570 18 C 6.611854 4.330136 4.227554 3.662337 4.346441 19 C 10.264099 8.881980 8.853049 8.890328 9.230015 20 C 7.309193 5.297182 5.226716 4.916640 5.465131 21 C 8.284068 6.321248 6.463222 6.130106 6.765054 22 C 9.153062 7.397245 7.524129 7.324427 7.873302 23 C 9.153339 7.595891 7.556899 7.515571 7.904605 24 C 8.280398 6.770130 6.534346 6.570257 6.832684 25 C 7.315925 5.579846 5.285417 5.210333 5.525033 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550038 3.557783 2.529089 3.631872 3.688791 28 C 4.181299 4.690719 3.804158 4.784550 4.699155 29 C 4.497782 5.047839 4.346676 5.135768 5.140035 30 C 4.211037 4.366357 3.844356 4.425842 4.668442 31 C 3.562084 3.092218 2.557153 3.118704 3.626704 32 H 3.130502 4.452244 5.157924 6.592409 7.549271 33 H 1.080677 2.849114 3.520943 4.803423 5.819479 34 H 4.344894 2.658618 1.921397 2.477938 3.055810 35 H 4.869866 2.746771 2.170312 1.093160 2.158534 36 H 8.078753 5.685366 5.840860 4.953359 5.698314 37 H 8.525740 6.466293 6.754298 6.299341 7.053584 38 H 9.985286 8.252217 8.484235 8.258636 8.859306 39 H 8.535100 7.239706 6.881958 7.045994 7.166433 40 H 6.780988 5.113723 4.579154 4.582309 4.737377 41 H 3.848332 3.800557 2.722160 3.875284 3.838667 42 H 5.322069 6.092905 5.430977 6.189674 6.111668 43 H 4.878640 5.049175 4.694441 5.099553 5.382008 44 H 2.732445 1.090612 2.193258 2.814726 4.228686 45 H 3.310800 1.091173 2.181882 2.751040 4.186153 46 H 5.980591 4.209301 2.770958 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769075 4.233952 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716911 10.206270 6.707142 27 C 4.869414 7.215875 6.518810 10.425982 7.312502 28 C 6.129794 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976718 8.525326 12.815136 9.497482 30 C 5.864281 8.200380 7.933934 12.645334 9.045846 31 C 4.513290 6.828552 6.574299 11.409049 7.713493 32 H 6.746707 7.906522 7.008232 8.765047 7.076481 33 H 5.678325 7.567040 7.153443 11.179743 8.001362 34 H 2.419864 4.139244 3.115772 7.023865 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694051 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747126 2.727838 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048281 9.605401 13.830651 10.570263 43 H 6.509121 8.763068 8.638179 13.544646 9.826013 44 H 3.363221 5.083671 4.955431 9.800543 6.064511 45 H 2.555790 3.869155 3.483053 8.044731 4.413088 46 H 2.756332 4.799411 4.170783 8.520710 5.052543 47 H 2.703543 4.533569 4.422011 9.434059 5.597924 48 H 3.435154 5.727333 5.397952 10.191621 6.504262 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969638 9.001895 8.952579 7.852910 6.652486 27 C 8.630675 9.525108 9.274492 8.063502 6.994396 28 C 10.016984 10.909596 10.633865 9.402278 8.360072 29 C 10.782018 11.775738 11.626900 10.449288 9.323773 30 C 10.267607 11.364500 11.379547 10.294639 9.076264 31 C 8.911617 10.034997 10.112536 9.078768 7.825619 32 H 7.833490 8.262559 7.985615 7.237073 6.752436 33 H 9.006931 9.962052 10.018105 9.125039 8.078441 34 H 5.034712 5.924446 5.771272 4.663895 3.474753 35 H 6.797648 8.063939 8.384045 7.524718 6.151404 36 H 2.939964 4.261352 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179265 8.957404 8.575011 7.312914 6.347467 42 H 11.860691 12.842015 12.663807 11.466465 10.364417 43 H 11.002198 12.151955 12.249966 11.210279 9.958389 44 H 7.010174 8.165090 8.485535 7.726579 6.498088 45 H 5.332086 6.430287 6.739188 6.041076 4.859700 46 H 6.416948 7.395891 7.258197 6.091577 4.864232 47 H 6.812174 7.961316 8.093338 7.110847 5.799142 48 H 7.819359 8.911866 8.890882 7.766393 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518649 5.426499 6.208405 6.996511 7.068739 33 H 3.021519 3.488316 3.856539 3.849273 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047149 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018415 9.197708 37 H 8.273014 9.075960 10.449135 11.099915 10.460578 38 H 9.977481 10.544067 11.929455 12.766773 12.311224 39 H 8.079427 8.103791 9.386959 10.526628 10.514709 40 H 5.843052 6.072508 7.416227 8.426717 8.268116 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972485 4.902082 4.954014 4.025626 45 H 3.453068 4.465900 5.684472 6.107764 5.412156 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009941 4.749548 5.680974 6.004337 5.435867 48 H 2.665378 3.207379 3.967862 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379465 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962755 4.917612 0.000000 35 H 2.820978 7.100333 4.723511 3.483238 0.000000 36 H 7.827501 8.709916 8.492792 5.178800 5.218629 37 H 9.080953 8.294878 9.184145 5.563698 6.814663 38 H 10.967061 9.010698 10.799602 6.946752 8.936827 39 H 9.377420 7.290315 9.403249 4.963152 8.061238 40 H 7.075580 6.407614 7.500529 2.706085 5.604044 41 H 3.371138 5.065880 4.067412 3.174848 4.530690 42 H 3.392059 7.756081 4.611536 6.933902 6.070354 43 H 2.137623 7.874452 3.951327 6.553312 4.571486 44 H 2.793327 5.162500 2.691721 3.639877 2.570027 45 H 4.094748 4.608422 3.796231 2.550676 3.053247 46 H 4.261334 7.302313 6.149653 2.621639 3.063677 47 H 4.435082 8.525007 6.747801 3.870361 2.518516 48 H 3.081860 7.766870 5.619706 3.722212 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325013 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735930 9.997389 7.251296 5.383616 42 H 11.086560 12.184452 13.837483 11.501703 9.447802 43 H 9.711801 11.111816 13.067875 11.482261 9.190507 44 H 5.969963 7.012807 8.966401 8.252768 6.073732 45 H 4.768269 5.425290 7.242662 6.626267 4.572214 46 H 5.815621 6.862955 8.427186 6.311186 3.969901 47 H 5.433518 7.012997 8.901677 7.516315 5.117762 48 H 6.732515 8.112566 9.909019 8.020433 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950431 4.504922 0.000000 45 H 4.540648 7.163324 6.065255 1.773537 0.000000 46 H 3.524347 6.457599 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017025 4.916230 4.842947 48 H 3.562378 5.190807 4.589627 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328932 0.0737925 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948324836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404381918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000012 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1345 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3028 2459. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000336 -0.000003141 -0.000001991 2 9 -0.000000418 -0.000001533 -0.000000866 3 9 0.000002302 0.000002931 0.000001378 4 8 0.000000721 0.000000733 0.000000446 5 7 -0.000002096 0.000000800 0.000001059 6 7 -0.000002388 0.000001534 0.000001390 7 7 -0.000002754 0.000002386 0.000002180 8 7 0.000000422 -0.000000908 -0.000000739 9 7 0.000000022 0.000001708 0.000001125 10 6 -0.000002759 0.000002251 0.000002253 11 6 -0.000002538 0.000001014 0.000001354 12 6 -0.000001404 -0.000000289 0.000000081 13 6 0.000000047 -0.000000051 -0.000000154 14 6 0.000000823 -0.000001219 -0.000001081 15 6 0.000002384 -0.000001082 -0.000001276 16 6 0.000000485 -0.000001757 -0.000001120 17 6 -0.000000383 -0.000002729 -0.000001731 18 6 0.000000007 -0.000001553 -0.000001038 19 6 -0.000000017 0.000001171 0.000000756 20 6 -0.000000038 -0.000000840 -0.000000609 21 6 -0.000000803 -0.000001322 -0.000000659 22 6 -0.000000804 -0.000000651 -0.000000242 23 6 0.000000035 0.000000462 0.000000320 24 6 0.000000754 0.000000966 0.000000461 25 6 0.000000730 0.000000319 0.000000012 26 6 0.000000542 0.000000288 0.000000052 27 6 0.000001224 0.000001450 0.000000710 28 6 0.000001542 0.000001860 0.000000881 29 6 0.000001256 0.000001130 0.000000420 30 6 0.000000515 -0.000000010 -0.000000097 31 6 0.000000211 -0.000000416 -0.000000257 32 1 -0.000003060 0.000003116 0.000002771 33 1 -0.000002303 0.000000863 0.000001063 34 1 0.000000612 0.000000462 0.000000174 35 1 0.000000376 -0.000001959 -0.000001384 36 1 -0.000000793 -0.000003389 -0.000002054 37 1 -0.000001421 -0.000002199 -0.000001089 38 1 -0.000001393 -0.000001023 -0.000000341 39 1 0.000001355 0.000001850 0.000000879 40 1 0.000001341 0.000000657 0.000000131 41 1 0.000001541 0.000002036 0.000000960 42 1 0.000001501 0.000001474 0.000000603 43 1 0.000000238 -0.000000599 -0.000000456 44 1 -0.000001885 -0.000001007 -0.000000228 45 1 -0.000001761 -0.000000706 -0.000000079 46 1 0.000002814 -0.000000353 -0.000000888 47 1 0.000002832 -0.000001887 -0.000001900 48 1 0.000002720 -0.000000838 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000036 Search for a local minimum. Step number 77 out of a maximum of 270 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 77 DE= -4.50D-11 DEPred=-9.93D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00305 0.00315 0.00451 0.00698 Eigenvalues --- 0.00867 0.00972 0.01505 0.01578 0.01652 Eigenvalues --- 0.01816 0.01912 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02154 0.02175 0.02179 0.02190 Eigenvalues --- 0.02197 0.02203 0.02216 0.02224 0.02230 Eigenvalues --- 0.02237 0.02243 0.02278 0.02301 0.02458 Eigenvalues --- 0.02490 0.02565 0.03233 0.03566 0.04584 Eigenvalues --- 0.04799 0.04879 0.05140 0.05528 0.05557 Eigenvalues --- 0.05641 0.06027 0.06638 0.06685 0.07261 Eigenvalues --- 0.07662 0.08442 0.08470 0.09440 0.12552 Eigenvalues --- 0.15153 0.15675 0.15775 0.15898 0.15977 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16027 0.16084 0.16126 0.16991 0.18088 Eigenvalues --- 0.19313 0.20165 0.20846 0.22006 0.22147 Eigenvalues --- 0.22714 0.22979 0.23466 0.23659 0.23970 Eigenvalues --- 0.24385 0.24720 0.24930 0.24960 0.25023 Eigenvalues --- 0.25119 0.25743 0.25766 0.25912 0.27183 Eigenvalues --- 0.28238 0.29337 0.30187 0.30414 0.30777 Eigenvalues --- 0.32644 0.33568 0.34393 0.34485 0.34543 Eigenvalues --- 0.34668 0.34713 0.34963 0.35142 0.35304 Eigenvalues --- 0.35361 0.35390 0.35402 0.35433 0.35470 Eigenvalues --- 0.35799 0.35918 0.36048 0.36549 0.37372 Eigenvalues --- 0.40229 0.41224 0.42103 0.42305 0.42401 Eigenvalues --- 0.43141 0.43749 0.45375 0.46128 0.46445 Eigenvalues --- 0.46621 0.46953 0.47083 0.47222 0.47495 Eigenvalues --- 0.47945 0.48072 0.49316 0.49777 0.52260 Eigenvalues --- 0.52737 0.54131 0.54314 0.55972 0.59400 Eigenvalues --- 0.64060 0.67750 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.42965410D-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= 2.57234829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 0.00000 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2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 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-0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.786470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980903 6.702271 2 9 0 -2.021071 10.794855 2.824873 3 9 0 2.455991 9.486237 0.047727 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085115 11.153078 5.099841 6 7 0 2.101563 10.866821 5.939421 7 7 0 2.715622 12.471310 4.466382 8 7 0 -0.528667 7.361642 6.475027 9 7 0 3.815391 4.272251 11.916711 10 6 0 3.051868 11.684252 5.520930 11 6 0 1.469588 12.101870 4.227243 12 6 0 -0.145203 10.402456 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319439 4.369447 15 6 0 -1.374621 7.097059 3.444433 16 6 0 -1.518757 7.871979 5.797059 17 6 0 -2.201517 7.295683 8.059295 18 6 0 -0.887686 7.036533 7.763088 19 6 0 3.017363 4.743812 11.213990 20 6 0 0.112754 6.453841 8.663788 21 6 0 -0.089406 6.421195 10.051806 22 6 0 0.857888 5.858321 10.892273 23 6 0 2.035995 5.322364 10.351027 24 6 0 2.253857 5.357351 8.966505 25 6 0 1.297104 5.919485 8.134987 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328120 2.028189 28 6 0 1.343965 9.807266 0.734071 29 6 0 0.385395 10.606018 0.126385 30 6 0 -0.757886 10.929726 0.851248 31 6 0 -0.900403 10.449183 2.143916 32 1 0 4.021026 11.717441 5.999931 33 1 0 0.817833 12.487720 3.456401 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952919 4.122445 36 1 0 -2.739552 7.102783 8.976850 37 1 0 -0.985820 6.855578 10.483148 38 1 0 0.698098 5.838295 11.965385 39 1 0 3.166926 4.942201 8.552163 40 1 0 1.457207 5.942120 7.062410 41 1 0 1.969908 8.712416 2.474861 42 1 0 0.533509 10.963854 -0.886772 43 1 0 -1.539963 11.550723 0.427232 44 1 0 -0.972769 11.058209 4.869078 45 1 0 -0.281770 10.076405 6.174458 46 1 0 -0.494574 6.482813 3.647957 47 1 0 -2.270158 6.489648 3.598494 48 1 0 -1.344995 7.410128 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411583 3.866807 5.493770 2.823401 0.000000 6 N 5.907172 5.167368 6.061656 3.048719 1.349074 7 N 7.601614 5.285954 5.338780 4.404481 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344009 9 N 9.345495 12.620228 13.034814 8.925613 10.063294 10 C 7.189296 5.813300 5.928092 3.984774 2.080283 11 C 6.561159 3.982415 5.028208 3.741034 1.345160 12 C 4.052713 3.007083 5.792980 2.422948 1.441841 13 C 4.016829 2.879196 4.879463 1.404367 2.474406 14 C 2.853564 2.985713 5.900261 2.441155 3.831198 15 C 3.744766 3.804662 5.649723 2.944307 5.024138 16 C 1.735872 4.198740 7.173511 2.923996 4.246395 17 C 1.715255 6.298884 9.522401 4.944303 5.868544 18 C 2.542001 6.308369 8.758311 4.030754 5.284957 19 C 8.184974 11.505573 12.144593 7.892482 9.066150 20 C 3.980358 7.582252 9.429883 4.688937 5.977460 21 C 4.701046 8.665379 10.768246 6.001735 6.949256 22 C 6.075625 9.886391 11.546423 6.880409 7.851009 23 C 6.760274 10.151401 11.120801 6.682554 7.904198 24 C 6.290455 9.249925 9.830216 5.534743 7.064523 25 C 4.973136 7.935795 8.914512 4.405268 6.053721 26 C 5.253767 2.376527 3.627470 2.356603 2.962343 27 C 6.423370 3.627006 2.350987 2.645775 3.574702 28 C 7.601942 4.082922 1.345633 4.032275 4.575823 29 C 7.846447 3.620577 2.355306 4.944935 5.052143 30 C 6.923783 2.347130 3.613629 4.795718 4.636495 31 C 5.591257 1.356130 4.072672 3.683523 3.629772 32 H 7.980750 6.887604 6.546475 4.704041 3.122217 33 H 6.737337 3.365115 4.828200 4.230239 2.133918 34 H 4.084737 4.770613 5.746292 0.978242 3.221675 35 H 2.857637 2.264067 6.243008 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005777 6.787058 37 H 4.427397 8.674032 11.298869 6.505034 7.192862 38 H 6.777671 10.747574 12.586828 7.899433 8.690937 39 H 7.115922 9.693850 9.668460 5.729880 7.404556 40 H 4.910863 7.321487 7.922380 3.570873 5.580699 41 H 6.562427 4.515194 2.593464 2.246669 3.691911 42 H 8.885290 4.508963 2.598573 5.989638 6.014950 43 H 7.364748 2.559586 4.513732 5.765777 5.374239 44 H 4.113819 2.312373 6.121512 3.364315 2.072954 45 H 3.469333 3.842012 6.736502 2.721302 2.045092 46 H 4.222533 4.647728 5.539680 2.600253 5.139529 47 H 3.519090 4.381249 6.627516 3.931326 5.937969 48 H 4.645652 3.477942 4.927404 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414891 6.377207 0.000000 9 N 9.063860 11.132899 7.617552 0.000000 10 C 1.321517 1.358158 5.693461 9.819712 0.000000 11 C 2.203699 1.321466 5.613851 11.222016 2.086058 12 C 2.428839 3.594595 3.342185 9.957943 3.465220 13 C 3.270291 4.339880 2.937315 9.935288 4.233389 14 C 4.596664 5.838248 2.467565 10.020662 5.688422 15 C 5.702624 6.830595 3.157553 10.329339 6.704325 16 C 4.700645 6.391753 1.303979 8.880389 5.958212 17 C 5.980250 7.992145 2.304925 7.760410 7.300746 18 C 5.189651 7.306771 1.376115 6.856586 6.492199 19 C 8.133327 10.263307 6.471872 1.163200 8.976738 20 C 5.554451 7.784797 2.454832 5.389838 6.772972 21 C 6.440159 8.698795 3.724344 4.831487 7.622087 22 C 7.152800 9.406108 4.867708 3.508833 8.222308 23 C 7.085730 9.284308 5.075384 2.592364 8.052047 24 C 6.288139 8.430465 4.238760 3.509920 7.248344 25 C 5.472093 7.641810 2.858098 4.832864 6.568488 26 C 3.967349 4.235143 4.396090 11.257935 4.550656 27 C 4.298822 4.257279 5.160077 11.410080 4.602558 28 C 5.365843 4.786304 6.515090 12.719896 5.417935 29 C 6.066682 5.267337 7.187958 13.816412 6.113409 30 C 5.836943 5.245086 6.664132 13.699682 6.073669 31 C 4.857167 4.749576 5.331943 12.486020 5.343225 32 H 2.100370 2.150389 6.316519 9.512172 1.081578 33 H 3.231201 2.149868 6.099332 12.167831 3.146228 34 H 3.226168 4.967916 1.880402 8.087026 4.335203 35 H 5.083897 6.090366 3.317868 10.925758 6.120401 36 H 6.843270 8.883936 3.348751 7.721526 8.153146 37 H 6.802019 9.024333 4.065726 5.637402 8.015150 38 H 7.972957 10.212852 5.828343 3.488893 9.013682 39 H 6.562205 8.578156 4.881147 3.491350 7.393028 40 H 5.092050 7.138157 2.510728 5.649224 6.155582 41 H 4.081907 4.318741 4.905996 10.595725 4.391011 42 H 7.004650 5.974136 8.264396 14.814772 6.922409 43 H 6.641736 5.939041 7.426099 14.617253 6.859191 44 H 3.260947 3.970295 4.054738 10.892420 4.124868 45 H 2.521959 4.199696 2.742488 9.135009 3.758379 46 H 5.586614 6.843776 2.960713 9.583040 6.568124 47 H 6.614493 7.835273 3.473846 10.542461 7.681382 48 H 6.030958 6.810602 4.158689 11.273446 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731840 4.781988 3.914749 4.692565 18 C 6.611852 4.330142 4.227557 3.662338 4.346441 19 C 10.264076 8.881978 8.853048 8.890329 9.230022 20 C 7.309184 5.297184 5.226717 4.916641 5.465133 21 C 8.284085 6.321270 6.463234 6.130110 6.765053 22 C 9.153071 7.397262 7.524138 7.324431 7.873303 23 C 9.153319 7.595890 7.556898 7.515573 7.904612 24 C 8.280352 6.770111 6.534334 6.570256 6.832695 25 C 7.315880 5.579826 5.285404 5.210331 5.525043 26 C 3.187442 2.502642 1.520224 2.534737 3.002054 27 C 3.550031 3.557786 2.529089 3.631870 3.688786 28 C 4.181296 4.690721 3.804158 4.784547 4.699148 29 C 4.497787 5.047840 4.346676 5.135766 5.140028 30 C 4.211045 4.366357 3.844355 4.425840 4.668437 31 C 3.562090 3.092217 2.557152 3.118703 3.626701 32 H 3.130502 4.452243 5.157926 6.592407 7.549272 33 H 1.080677 2.849115 3.520932 4.803421 5.819469 34 H 4.344876 2.658617 1.921397 2.477939 3.055815 35 H 4.869869 2.746769 2.170312 1.093160 2.158535 36 H 8.078768 5.685380 5.840864 4.953358 5.698307 37 H 8.525782 6.466331 6.754320 6.299348 7.053580 38 H 9.985310 8.252243 8.484250 8.258641 8.859305 39 H 8.535031 7.239675 6.881939 7.045991 7.166447 40 H 6.780918 5.113685 4.579128 4.582305 4.737393 41 H 3.848320 3.800561 2.722160 3.875281 3.838661 42 H 5.322075 6.092906 5.430977 6.189672 6.111661 43 H 4.878652 5.049174 4.694440 5.099551 5.382004 44 H 2.732451 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751036 4.186151 46 H 5.980578 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206269 6.707142 27 C 4.869412 7.215876 6.518810 10.425981 7.312502 28 C 6.129792 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976719 8.525327 12.815135 9.497482 30 C 5.864280 8.200383 7.933935 12.645333 9.045846 31 C 4.513291 6.828555 6.574301 11.409048 7.713493 32 H 6.746698 7.906514 7.008215 8.765001 7.076455 33 H 5.678327 7.567058 7.153446 11.179724 8.001357 34 H 2.419865 4.139246 3.115773 7.023863 3.712005 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844925 42 H 7.644938 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763071 8.638180 13.544645 9.826013 44 H 3.363230 5.083690 4.955442 9.800544 6.064519 45 H 2.555790 3.869167 3.483059 8.044731 4.413092 46 H 2.756333 4.799407 4.170784 8.520720 5.052548 47 H 2.703540 4.533558 4.422008 9.434066 5.597924 48 H 3.435153 5.727327 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969650 9.001905 8.952578 7.852898 6.652474 27 C 8.630686 9.525118 9.274491 8.063489 6.994383 28 C 10.016996 10.909606 10.633865 9.402266 8.360059 29 C 10.782029 11.775747 11.626899 10.449276 9.323761 30 C 10.267618 11.364509 11.379546 10.294627 9.076252 31 C 8.911628 10.035006 10.112535 9.078757 7.825607 32 H 7.833490 8.262551 7.985575 7.237002 6.752371 33 H 9.006952 9.962065 10.018090 9.124998 8.078402 34 H 5.034722 5.924454 5.771271 4.663883 3.474738 35 H 6.797651 8.063941 8.384045 7.524715 6.151401 36 H 2.939960 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957414 8.575010 7.312901 6.347453 42 H 11.860703 12.842025 12.663807 11.466453 10.364405 43 H 11.002209 12.151964 12.249965 11.210268 9.958378 44 H 7.010199 8.165110 8.485537 7.726565 6.498074 45 H 5.332110 6.430306 6.739189 6.041060 4.859681 46 H 6.416949 7.395894 7.258206 6.091592 4.864246 47 H 6.812166 7.961311 8.093343 7.110862 5.799157 48 H 7.819360 8.911869 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518664 5.426523 6.208438 6.996543 7.068764 33 H 3.021505 3.488292 3.856517 3.849261 3.420096 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060982 4.100760 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273036 9.075981 10.449156 11.099936 10.460599 38 H 9.977496 10.544083 11.929471 12.766789 12.311239 39 H 8.079406 8.103769 9.386937 10.526607 10.514689 40 H 5.843028 6.072481 7.416201 8.426694 8.268094 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972485 4.902081 4.954011 4.025622 45 H 3.453068 4.465903 5.684475 6.107764 5.412153 46 H 3.330315 3.686160 4.787792 5.493327 5.259844 47 H 4.009938 4.749542 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379482 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962743 4.917593 0.000000 35 H 2.820978 7.100333 4.723517 3.483239 0.000000 36 H 7.827505 8.709910 8.492814 5.178803 5.218628 37 H 9.080974 8.294905 9.184191 5.563717 6.814670 38 H 10.967076 9.010708 10.799630 6.946765 8.936831 39 H 9.377400 7.290216 9.403185 4.963132 8.061233 40 H 7.075558 6.407524 7.500465 2.706053 5.604039 41 H 3.371138 5.065904 4.067385 3.174848 4.530688 42 H 3.392059 7.756117 4.611525 6.933902 6.070353 43 H 2.137623 7.874476 3.951333 6.553312 4.571485 44 H 2.793323 5.162499 2.691731 3.639879 2.570030 45 H 4.094745 4.608417 3.796235 2.550678 3.053239 46 H 4.261330 7.302312 6.149636 2.621645 3.063677 47 H 4.435081 8.525005 6.747796 3.870364 2.518517 48 H 3.081857 7.766878 5.619695 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324999 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735950 9.997405 7.251273 5.383586 42 H 11.086561 12.184473 13.837500 11.501682 9.447779 43 H 9.711804 11.111837 13.067890 11.482242 9.190487 44 H 5.969984 7.012849 8.966430 8.252741 6.073701 45 H 4.768283 5.425332 7.242690 6.626238 4.572178 46 H 5.815615 6.862952 8.427187 6.311204 3.969922 47 H 5.433505 7.012981 8.901667 7.516336 5.117788 48 H 6.732508 8.112565 9.909021 8.020446 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950427 4.504917 0.000000 45 H 4.540654 7.163325 6.065251 1.773537 0.000000 46 H 3.524338 6.457589 6.095050 4.759628 4.397999 47 H 4.917459 6.927963 6.017023 4.916233 4.842944 48 H 3.562375 5.190800 4.589622 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948947138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405004298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000016 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000156 -0.000003164 -0.000002055 2 9 -0.000000485 -0.000001496 -0.000000939 3 9 0.000002245 0.000002967 0.000001404 4 8 0.000000582 0.000000910 0.000000251 5 7 -0.000001977 0.000000811 0.000000800 6 7 -0.000002240 0.000001406 0.000001599 7 7 -0.000003029 0.000002323 0.000002070 8 7 0.000000367 -0.000000977 -0.000000677 9 7 -0.000000031 0.000001742 0.000001088 10 6 -0.000002834 0.000002230 0.000002244 11 6 -0.000002362 0.000001329 0.000001457 12 6 -0.000001523 -0.000000539 0.000000127 13 6 0.000000301 -0.000000070 -0.000000108 14 6 0.000000773 -0.000001410 -0.000000940 15 6 0.000002450 -0.000001026 -0.000001215 16 6 0.000000355 -0.000001613 -0.000001258 17 6 -0.000000453 -0.000002739 -0.000001693 18 6 0.000000001 -0.000001524 -0.000001011 19 6 0.000000107 0.000001089 0.000000831 20 6 -0.000000011 -0.000000866 -0.000000462 21 6 -0.000000789 -0.000001274 -0.000000749 22 6 -0.000000700 -0.000000683 -0.000000276 23 6 -0.000000136 0.000000552 0.000000315 24 6 0.000000737 0.000000958 0.000000424 25 6 0.000000725 0.000000256 0.000000047 26 6 0.000000572 0.000000320 0.000000122 27 6 0.000001318 0.000001464 0.000000602 28 6 0.000001568 0.000001818 0.000000896 29 6 0.000001237 0.000001150 0.000000443 30 6 0.000000573 -0.000000010 -0.000000174 31 6 0.000000175 -0.000000376 -0.000000292 32 1 -0.000003078 0.000003114 0.000002744 33 1 -0.000002285 0.000000796 0.000001123 34 1 0.000000499 0.000000475 0.000000245 35 1 0.000000386 -0.000001974 -0.000001386 36 1 -0.000000737 -0.000003420 -0.000002029 37 1 -0.000001430 -0.000002152 -0.000001101 38 1 -0.000001372 -0.000001008 -0.000000338 39 1 0.000001348 0.000001822 0.000000899 40 1 0.000001319 0.000000651 0.000000096 41 1 0.000001537 0.000002035 0.000000973 42 1 0.000001495 0.000001467 0.000000627 43 1 0.000000242 -0.000000608 -0.000000459 44 1 -0.000001855 -0.000001008 -0.000000265 45 1 -0.000001750 -0.000000643 0.000000014 46 1 0.000002787 -0.000000350 -0.000000902 47 1 0.000002815 -0.000001911 -0.000001916 48 1 0.000002719 -0.000000841 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000039 Search for a local minimum. Step number 78 out of a maximum of 270 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 78 DE= 5.28D-11 DEPred=-9.79D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00302 0.00351 0.00473 0.00681 Eigenvalues --- 0.00871 0.00974 0.01501 0.01582 0.01651 Eigenvalues --- 0.01816 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02203 0.02216 0.02224 0.02230 Eigenvalues --- 0.02237 0.02242 0.02279 0.02301 0.02457 Eigenvalues --- 0.02491 0.02567 0.03234 0.03566 0.04586 Eigenvalues --- 0.04801 0.04878 0.05145 0.05526 0.05554 Eigenvalues --- 0.05641 0.06030 0.06645 0.06681 0.07208 Eigenvalues --- 0.07632 0.08448 0.08474 0.09445 0.12536 Eigenvalues --- 0.15100 0.15644 0.15782 0.15896 0.15979 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16028 0.16086 0.16127 0.16942 0.18111 Eigenvalues --- 0.19307 0.20165 0.20867 0.22001 0.22142 Eigenvalues --- 0.22724 0.22979 0.23468 0.23660 0.23961 Eigenvalues --- 0.24376 0.24710 0.24929 0.24957 0.25023 Eigenvalues --- 0.25118 0.25738 0.25777 0.25915 0.27182 Eigenvalues --- 0.28279 0.29333 0.30181 0.30391 0.30759 Eigenvalues --- 0.32655 0.33564 0.34388 0.34485 0.34536 Eigenvalues --- 0.34667 0.34713 0.34960 0.35145 0.35304 Eigenvalues --- 0.35361 0.35390 0.35401 0.35434 0.35469 Eigenvalues --- 0.35796 0.35918 0.36039 0.36562 0.37377 Eigenvalues --- 0.40218 0.41214 0.42052 0.42299 0.42389 Eigenvalues --- 0.43134 0.43763 0.45375 0.46060 0.46466 Eigenvalues --- 0.46659 0.46953 0.47109 0.47211 0.47499 Eigenvalues --- 0.47949 0.48072 0.49323 0.49725 0.52214 Eigenvalues --- 0.52732 0.54122 0.54344 0.55949 0.59404 Eigenvalues --- 0.63986 0.67730 1.25951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.21719021D-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= 2.48477212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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1.33009 -0.00000 0.00000 -0.00001 -0.00001 1.33008 D67 0.27604 -0.00000 0.00000 -0.00001 -0.00001 0.27603 D68 -2.86677 -0.00000 0.00000 -0.00001 -0.00001 -2.86678 D69 -0.01413 0.00000 0.00000 -0.00000 -0.00000 -0.01413 D70 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D71 3.10024 -0.00000 0.00000 -0.00000 -0.00000 3.10024 D72 -0.02889 -0.00000 0.00000 -0.00000 -0.00000 -0.02889 D73 2.85494 -0.00000 0.00000 -0.00002 -0.00002 2.85492 D74 -0.28471 -0.00000 0.00000 -0.00002 -0.00002 -0.28473 D75 -0.29972 -0.00000 0.00000 -0.00002 -0.00002 -0.29974 D76 2.84382 -0.00000 0.00000 -0.00002 -0.00002 2.84380 D77 3.13236 0.00000 0.00000 -0.00000 -0.00000 3.13236 D78 -0.02940 -0.00000 0.00000 -0.00000 -0.00000 -0.02940 D79 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D80 3.11026 -0.00000 0.00000 -0.00000 -0.00000 3.11025 D81 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D82 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D83 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D84 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.104731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980908 6.702273 2 9 0 -2.021072 10.794848 2.824869 3 9 0 2.456003 9.486250 0.047736 4 8 0 1.048790 8.394539 4.499218 5 7 0 1.085109 11.153081 5.099839 6 7 0 2.101565 10.866824 5.939408 7 7 0 2.715601 12.471331 4.466379 8 7 0 -0.528667 7.361636 6.475025 9 7 0 3.815385 4.272238 11.916709 10 6 0 3.051861 11.684265 5.520916 11 6 0 1.469567 12.101885 4.227247 12 6 0 -0.145205 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200852 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374614 7.097053 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201514 7.295689 8.059297 18 6 0 -0.887685 7.036533 7.763088 19 6 0 3.017358 4.743801 11.213988 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421219 10.051808 22 6 0 0.857899 5.858342 10.892276 23 6 0 2.035991 5.322356 10.351026 24 6 0 2.253841 5.357317 8.966501 25 6 0 1.297090 5.919455 8.134984 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028194 28 6 0 1.343974 9.807273 0.734077 29 6 0 0.385403 10.606023 0.126389 30 6 0 -0.757882 10.929726 0.851249 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021023 11.717457 5.999910 33 1 0 0.817804 12.487737 3.456414 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739547 7.102792 8.976854 37 1 0 -0.985795 6.855626 10.483152 38 1 0 0.698120 5.838336 11.965389 39 1 0 3.166899 4.942145 8.552157 40 1 0 1.457182 5.942071 7.062405 41 1 0 1.969915 8.712423 2.474867 42 1 0 0.533518 10.963861 -0.886768 43 1 0 -1.539960 11.550721 0.427231 44 1 0 -0.972774 11.058201 4.869081 45 1 0 -0.281768 10.076401 6.174460 46 1 0 -0.494568 6.482808 3.647961 47 1 0 -2.270151 6.489642 3.598491 48 1 0 -1.344985 7.410121 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624295 4.241342 4.794556 0.000000 5 N 5.411576 3.866805 5.493762 2.823405 0.000000 6 N 5.907172 5.167366 6.061634 3.048717 1.349074 7 N 7.601607 5.285945 5.338773 4.404494 2.190333 8 N 2.553900 5.228562 7.398128 2.731131 4.344015 9 N 9.345494 12.620231 13.034813 8.925614 10.063305 10 C 7.189294 5.813294 5.928071 3.984779 2.080283 11 C 6.561147 3.982408 5.028212 3.741047 1.345160 12 C 4.052703 3.007086 5.792978 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744771 3.804662 5.649729 2.944305 5.024139 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944301 5.868539 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505576 12.144593 7.892483 9.066161 20 C 3.980358 7.582252 9.429883 4.688937 5.977464 21 C 4.701046 8.665371 10.768237 6.001726 6.949243 22 C 6.075625 9.886385 11.546415 6.880401 7.851000 23 C 6.760273 10.151403 11.120801 6.682555 7.904207 24 C 6.290454 9.249934 9.830225 5.534753 7.064551 25 C 4.973134 7.935804 8.914522 4.405280 6.053749 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574696 28 C 7.601942 4.082922 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980752 6.887598 6.546445 4.704044 3.122217 33 H 6.737321 3.365106 4.828219 4.230256 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857636 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787052 37 H 4.427398 8.674017 11.298852 6.505018 7.192831 38 H 6.777672 10.747564 12.586814 7.899422 8.690918 39 H 7.115920 9.693864 9.668477 5.729898 7.404598 40 H 4.910860 7.321503 7.922400 3.570898 5.580746 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989637 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312377 6.121512 3.364315 2.072953 45 H 3.469326 3.842018 6.736499 2.721301 2.045092 46 H 4.222537 4.647730 5.539689 2.600252 5.139531 47 H 3.519099 4.381248 6.627523 3.931325 5.937970 48 H 4.645657 3.477943 4.927409 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414901 6.377219 0.000000 9 N 9.063877 11.132927 7.617551 0.000000 10 C 1.321517 1.358158 5.693473 9.819740 0.000000 11 C 2.203700 1.321466 5.613859 11.222034 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270288 4.339884 2.937316 9.935289 4.233388 14 C 4.596665 5.838251 2.467564 10.020661 5.688424 15 C 5.702622 6.830599 3.157550 10.329334 6.704326 16 C 4.700649 6.391756 1.303979 8.880388 5.958217 17 C 5.980253 7.992143 2.304926 7.760409 7.300749 18 C 5.189659 7.306777 1.376115 6.856585 6.492209 19 C 8.133344 10.263333 6.471872 1.163200 8.976765 20 C 5.554463 7.784810 2.454832 5.389838 6.772987 21 C 6.440151 8.698786 3.724342 4.831487 7.622081 22 C 7.152796 9.406106 4.867706 3.508833 8.222308 23 C 7.085746 9.284330 5.075383 2.592364 8.052071 24 C 6.288175 8.430511 4.238762 3.509920 7.248391 25 C 5.472129 7.641853 2.858100 4.832864 6.568532 26 C 3.967338 4.235141 4.396091 11.257936 4.550647 27 C 4.298804 4.257277 5.160078 11.410080 4.602544 28 C 5.365823 4.786297 6.515091 12.719896 5.417915 29 C 6.066664 5.267324 7.187959 13.816413 6.113390 30 C 5.836930 5.245073 6.664133 13.699683 6.073653 31 C 4.857158 4.749567 5.331944 12.486022 5.343214 32 H 2.100370 2.150389 6.316533 9.512207 1.081578 33 H 3.231201 2.149868 6.099337 12.167848 3.146228 34 H 3.226171 4.967931 1.880403 8.087027 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120401 36 H 6.843273 8.883931 3.348751 7.721523 8.153147 37 H 6.801994 9.024303 4.065721 5.637403 8.015124 38 H 7.972942 10.212836 5.828340 3.488893 9.013669 39 H 6.562257 8.578222 4.881150 3.491349 7.393094 40 H 5.092106 7.138221 2.510732 5.649224 6.155646 41 H 4.081889 4.318745 4.905997 10.595725 4.390999 42 H 7.004631 5.974121 8.264397 14.814772 6.922387 43 H 6.641725 5.939026 7.426100 14.617255 6.859175 44 H 3.260949 3.970291 4.054735 10.892420 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960709 9.583033 6.568127 47 H 6.614493 7.835276 3.473844 10.542456 7.681383 48 H 6.030952 6.810603 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731831 4.781985 3.914749 4.692568 18 C 6.611853 4.330138 4.227555 3.662337 4.346441 19 C 10.264093 8.881979 8.853049 8.890328 9.230017 20 C 7.309191 5.297182 5.226717 4.916640 5.465132 21 C 8.284072 6.321253 6.463224 6.130107 6.765054 22 C 9.153063 7.397249 7.524131 7.324428 7.873302 23 C 9.153334 7.595891 7.556898 7.515572 7.904607 24 C 8.280387 6.770125 6.534343 6.570257 6.832687 25 C 7.315914 5.579841 5.285414 5.210333 5.525035 26 C 3.187444 2.502642 1.520224 2.534739 3.002056 27 C 3.550037 3.557784 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784550 4.699153 29 C 4.497783 5.047839 4.346676 5.135768 5.140033 30 C 4.211039 4.366357 3.844356 4.425841 4.668441 31 C 3.562085 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592409 7.549271 33 H 1.080677 2.849114 3.520940 4.803422 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078758 5.685371 5.840861 4.953359 5.698312 37 H 8.525749 6.466301 6.754303 6.299342 7.053583 38 H 9.985290 8.252222 8.484239 8.258637 8.859306 39 H 8.535084 7.239699 6.881954 7.045994 7.166437 40 H 6.780972 5.113715 4.579148 4.582309 4.737381 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878643 5.049175 4.694441 5.099553 5.382007 44 H 2.732446 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215875 6.518810 10.425981 7.312502 28 C 6.129794 8.516888 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497482 30 C 5.864281 8.200381 7.933935 12.645334 9.045846 31 C 4.513291 6.828553 6.574300 11.409049 7.713493 32 H 6.746705 7.906521 7.008228 8.765035 7.076475 33 H 5.678325 7.567046 7.153444 11.179738 8.001361 34 H 2.419864 4.139244 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048281 9.605401 13.830651 10.570263 43 H 6.509121 8.763069 8.638180 13.544646 9.826013 44 H 3.363223 5.083677 4.955434 9.800543 6.064513 45 H 2.555790 3.869160 3.483055 8.044731 4.413089 46 H 2.756332 4.799409 4.170783 8.520713 5.052545 47 H 2.703542 4.533566 4.422011 9.434062 5.597925 48 H 3.435154 5.727331 5.397952 10.191624 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952579 7.852907 6.652483 27 C 8.630677 9.525110 9.274492 8.063499 6.994393 28 C 10.016987 10.909598 10.633865 9.402275 8.360069 29 C 10.782021 11.775740 11.626899 10.449285 9.323770 30 C 10.267609 11.364501 11.379547 10.294636 9.076261 31 C 8.911620 10.034999 10.112536 9.078766 7.825617 32 H 7.833489 8.262556 7.985605 7.237056 6.752421 33 H 9.006935 9.962054 10.018101 9.125029 8.078432 34 H 5.034714 5.924448 5.771272 4.663892 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575010 7.312911 6.347463 42 H 11.860694 12.842017 12.663807 11.466462 10.364414 43 H 11.002201 12.151957 12.249966 11.210277 9.958387 44 H 7.010180 8.165094 8.485535 7.726576 6.498085 45 H 5.332091 6.430291 6.739188 6.041072 4.859696 46 H 6.416948 7.395892 7.258200 6.091581 4.864235 47 H 6.812173 7.961315 8.093340 7.110851 5.799146 48 H 7.819359 8.911867 8.890884 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208413 6.996518 7.068745 33 H 3.021516 3.488310 3.856534 3.849270 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197710 37 H 8.273019 9.075964 10.449139 11.099919 10.460582 38 H 9.977484 10.544070 11.929458 12.766776 12.311227 39 H 8.079422 8.103786 9.386954 10.526624 10.514705 40 H 5.843047 6.072502 7.416221 8.426712 8.268111 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962752 4.917607 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827503 8.709916 8.492799 5.178800 5.218629 37 H 9.080957 8.294884 9.184155 5.563702 6.814664 38 H 10.967064 9.010699 10.799608 6.946755 8.936828 39 H 9.377415 7.290291 9.403234 4.963148 8.061237 40 H 7.075575 6.407594 7.500514 2.706078 5.604043 41 H 3.371138 5.065886 4.067406 3.174848 4.530690 42 H 3.392059 7.756089 4.611533 6.933902 6.070355 43 H 2.137623 7.874457 3.951328 6.553312 4.571486 44 H 2.793326 5.162499 2.691723 3.639877 2.570028 45 H 4.094748 4.608421 3.796232 2.550676 3.053245 46 H 4.261334 7.302314 6.149649 2.621641 3.063677 47 H 4.435082 8.525007 6.747799 3.870362 2.518516 48 H 3.081859 7.766872 5.619703 3.722213 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962478 2.478375 0.000000 41 H 8.188148 8.735934 9.997392 7.251291 5.383609 42 H 11.086561 12.184456 13.837487 11.501698 9.447797 43 H 9.711803 11.111821 13.067878 11.482257 9.190503 44 H 5.969970 7.012816 8.966408 8.252762 6.073725 45 H 4.768274 5.425299 7.242668 6.626260 4.572207 46 H 5.815618 6.862954 8.427186 6.311191 3.969906 47 H 5.433514 7.012993 8.901676 7.516320 5.117768 48 H 6.732512 8.112566 9.909020 8.020437 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950430 4.504921 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524345 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927968 6.017025 4.916230 4.842946 48 H 3.562377 5.190806 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737925 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948273724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404330839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2771 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000315 -0.000003148 -0.000001992 2 9 -0.000000441 -0.000001525 -0.000000858 3 9 0.000002279 0.000002938 0.000001395 4 8 0.000000706 0.000000758 0.000000430 5 7 -0.000002132 0.000000750 0.000001028 6 7 -0.000002332 0.000001505 0.000001433 7 7 -0.000002808 0.000002340 0.000002164 8 7 0.000000422 -0.000000938 -0.000000719 9 7 -0.000000016 0.000001728 0.000001093 10 6 -0.000002778 0.000002294 0.000002240 11 6 -0.000002437 0.000001114 0.000001367 12 6 -0.000001436 -0.000000306 0.000000086 13 6 0.000000096 -0.000000084 -0.000000121 14 6 0.000000815 -0.000001220 -0.000001073 15 6 0.000002382 -0.000001083 -0.000001276 16 6 0.000000451 -0.000001734 -0.000001145 17 6 -0.000000378 -0.000002741 -0.000001716 18 6 0.000000004 -0.000001545 -0.000001030 19 6 0.000000184 0.000001056 0.000000929 20 6 -0.000000045 -0.000000841 -0.000000585 21 6 -0.000000807 -0.000001315 -0.000000713 22 6 -0.000000934 -0.000000598 -0.000000196 23 6 -0.000000042 0.000000505 0.000000258 24 6 0.000000771 0.000000975 0.000000316 25 6 0.000000691 0.000000339 0.000000016 26 6 0.000000537 0.000000300 0.000000060 27 6 0.000001243 0.000001448 0.000000684 28 6 0.000001565 0.000001857 0.000000850 29 6 0.000001244 0.000001130 0.000000438 30 6 0.000000527 -0.000000010 -0.000000111 31 6 0.000000219 -0.000000409 -0.000000292 32 1 -0.000003081 0.000003110 0.000002760 33 1 -0.000002308 0.000000848 0.000001064 34 1 0.000000600 0.000000468 0.000000174 35 1 0.000000381 -0.000001959 -0.000001388 36 1 -0.000000789 -0.000003386 -0.000002060 37 1 -0.000001411 -0.000002208 -0.000001085 38 1 -0.000001378 -0.000001038 -0.000000315 39 1 0.000001388 0.000001841 0.000000893 40 1 0.000001353 0.000000659 0.000000136 41 1 0.000001543 0.000002033 0.000000968 42 1 0.000001502 0.000001471 0.000000607 43 1 0.000000240 -0.000000601 -0.000000451 44 1 -0.000001888 -0.000001008 -0.000000227 45 1 -0.000001763 -0.000000699 -0.000000062 46 1 0.000002819 -0.000000353 -0.000000887 47 1 0.000002836 -0.000001884 -0.000001900 48 1 0.000002720 -0.000000836 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000039 Search for a local minimum. Step number 79 out of a maximum of 270 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 79 DE= 3.64D-12 DEPred=-7.10D-12 R=-5.12D-01 Trust test=-5.12D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00293 0.00307 0.00441 0.00708 Eigenvalues --- 0.00867 0.00968 0.01500 0.01582 0.01652 Eigenvalues --- 0.01816 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02154 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02203 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02279 0.02302 0.02458 Eigenvalues --- 0.02490 0.02564 0.03234 0.03566 0.04587 Eigenvalues --- 0.04798 0.04878 0.05140 0.05532 0.05563 Eigenvalues --- 0.05641 0.06028 0.06647 0.06687 0.07280 Eigenvalues --- 0.07681 0.08445 0.08479 0.09446 0.12555 Eigenvalues --- 0.15157 0.15686 0.15785 0.15900 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16028 0.16086 0.16133 0.16986 0.18089 Eigenvalues --- 0.19338 0.20183 0.20813 0.22011 0.22149 Eigenvalues --- 0.22706 0.22979 0.23467 0.23659 0.23973 Eigenvalues --- 0.24387 0.24719 0.24933 0.24960 0.25024 Eigenvalues --- 0.25119 0.25744 0.25767 0.25910 0.27227 Eigenvalues --- 0.28295 0.29364 0.30182 0.30422 0.30788 Eigenvalues --- 0.32667 0.33586 0.34403 0.34485 0.34547 Eigenvalues --- 0.34668 0.34726 0.34964 0.35141 0.35305 Eigenvalues --- 0.35361 0.35390 0.35398 0.35434 0.35470 Eigenvalues --- 0.35800 0.35918 0.36045 0.36559 0.37374 Eigenvalues --- 0.40463 0.41220 0.42069 0.42307 0.42422 Eigenvalues --- 0.43140 0.43784 0.45376 0.46084 0.46463 Eigenvalues --- 0.46609 0.46948 0.47113 0.47229 0.47499 Eigenvalues --- 0.47951 0.48103 0.49318 0.49824 0.52254 Eigenvalues --- 0.52753 0.54139 0.54336 0.55978 0.59435 Eigenvalues --- 0.64045 0.67736 1.26016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.07503651D-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= 2.57979024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002842 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.375192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980900 6.702271 2 9 0 -2.021069 10.794861 2.824875 3 9 0 2.455984 9.486227 0.047722 4 8 0 1.048788 8.394542 4.499216 5 7 0 1.085120 11.153078 5.099840 6 7 0 2.101565 10.866822 5.939422 7 7 0 2.715630 12.471303 4.466377 8 7 0 -0.528667 7.361646 6.475029 9 7 0 3.815391 4.272254 11.916713 10 6 0 3.051873 11.684249 5.520929 11 6 0 1.469596 12.101866 4.227239 12 6 0 -0.145200 10.402458 5.142132 13 6 0 -0.085433 9.167050 4.200851 14 6 0 -1.387758 8.319443 4.369449 15 6 0 -1.374624 7.097063 3.444434 16 6 0 -1.518757 7.871982 5.797060 17 6 0 -2.201519 7.295679 8.059294 18 6 0 -0.887687 7.036533 7.763089 19 6 0 3.017364 4.743815 11.213992 20 6 0 0.112753 6.453841 8.663789 21 6 0 -0.089416 6.421177 10.051805 22 6 0 0.857878 5.858304 10.892273 23 6 0 2.035995 5.322366 10.351028 24 6 0 2.253867 5.357371 8.966508 25 6 0 1.297113 5.919505 8.134991 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199043 9.328116 2.028187 28 6 0 1.343961 9.807260 0.734068 29 6 0 0.385391 10.606014 0.126383 30 6 0 -0.757888 10.929726 0.851248 31 6 0 -0.900403 10.449185 2.143917 32 1 0 4.021031 11.717438 5.999932 33 1 0 0.817844 12.487714 3.456394 34 1 0 0.858015 7.949092 5.349003 35 1 0 -2.243732 8.952924 4.122448 36 1 0 -2.739555 7.102777 8.976848 37 1 0 -0.985838 6.855544 10.483146 38 1 0 0.698081 5.838263 11.965383 39 1 0 3.166943 4.942237 8.552168 40 1 0 1.457223 5.942153 7.062415 41 1 0 1.969904 8.712410 2.474858 42 1 0 0.533503 10.963848 -0.886776 43 1 0 -1.539964 11.550725 0.427232 44 1 0 -0.972765 11.058213 4.869079 45 1 0 -0.281767 10.076408 6.174458 46 1 0 -0.494578 6.482816 3.647957 47 1 0 -2.270162 6.489653 3.598497 48 1 0 -1.345000 7.410132 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733395 5.428545 0.000000 4 O 4.624299 4.241341 4.794557 0.000000 5 N 5.411590 3.866807 5.493774 2.823400 0.000000 6 N 5.907178 5.167368 6.061665 3.048721 1.349074 7 N 7.601621 5.285954 5.338783 4.404477 2.190333 8 N 2.553900 5.228561 7.398125 2.731131 4.344008 9 N 9.345496 12.620229 13.034817 8.925615 10.063293 10 C 7.189301 5.813300 5.928101 3.984773 2.080283 11 C 6.561166 3.982415 5.028209 3.741029 1.345160 12 C 4.052719 3.007082 5.792982 2.422948 1.441841 13 C 4.016831 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900259 2.441155 3.831198 15 C 3.744762 3.804662 5.649718 2.944307 5.024138 16 C 1.735873 4.198741 7.173510 2.923997 4.246396 17 C 1.715255 6.298887 9.522401 4.944305 5.868551 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184975 11.505574 12.144595 7.892484 9.066149 20 C 3.980358 7.582253 9.429883 4.688938 5.977461 21 C 4.701045 8.665386 10.768253 6.001743 6.949271 22 C 6.075625 9.886397 11.546430 6.880416 7.851022 23 C 6.760274 10.151402 11.120803 6.682555 7.904198 24 C 6.290456 9.249921 9.830211 5.534737 7.064510 25 C 4.973137 7.935790 8.914505 4.405262 6.053707 26 C 5.253769 2.376527 3.627470 2.356603 2.962344 27 C 6.423371 3.627006 2.350987 2.645775 3.574705 28 C 7.601942 4.082922 1.345633 4.032275 4.575827 29 C 7.846447 3.620577 2.355306 4.944935 5.052146 30 C 6.923785 2.347130 3.613629 4.795718 4.636496 31 C 5.591259 1.356130 4.072672 3.683523 3.629773 32 H 7.980756 6.887605 6.546485 4.704041 3.122217 33 H 6.737345 3.365114 4.828195 4.230233 2.133918 34 H 4.084739 4.770613 5.746292 0.978242 3.221674 35 H 2.857637 2.264069 6.243007 3.360719 4.108190 36 H 2.451636 7.210719 10.602063 6.005779 6.787066 37 H 4.427396 8.674044 11.298881 6.505047 7.192888 38 H 6.777671 10.747583 12.586839 7.899443 8.690957 39 H 7.115923 9.693841 9.668449 5.729869 7.404532 40 H 4.910865 7.321478 7.922367 3.570856 5.580671 41 H 6.562427 4.515194 2.593464 2.246669 3.691914 42 H 8.885290 4.508963 2.598573 5.989638 6.014953 43 H 7.364750 2.559586 4.513732 5.765777 5.374240 44 H 4.113826 2.312372 6.121514 3.364315 2.072954 45 H 3.469340 3.842012 6.736504 2.721302 2.045091 46 H 4.222530 4.647728 5.539674 2.600254 5.139529 47 H 3.519083 4.381250 6.627512 3.931326 5.937969 48 H 4.645648 3.477943 4.927400 3.334120 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414890 6.377205 0.000000 9 N 9.063858 11.132896 7.617553 0.000000 10 C 1.321517 1.358158 5.693459 9.819708 0.000000 11 C 2.203699 1.321466 5.613849 11.222014 2.086058 12 C 2.428839 3.594595 3.342185 9.957943 3.465220 13 C 3.270293 4.339879 2.937315 9.935289 4.233389 14 C 4.596665 5.838247 2.467565 10.020663 5.688422 15 C 5.702626 6.830593 3.157554 10.329343 6.704326 16 C 4.700646 6.391753 1.303979 8.880390 5.958212 17 C 5.980255 7.992152 2.304925 7.760411 7.300751 18 C 5.189654 7.306773 1.376115 6.856586 6.492201 19 C 8.133325 10.263304 6.471873 1.163200 8.976735 20 C 5.554453 7.784798 2.454832 5.389839 6.772972 21 C 6.440175 8.698811 3.724346 4.831487 7.622103 22 C 7.152813 9.406122 4.867709 3.508834 8.222322 23 C 7.085730 9.284305 5.075385 2.592364 8.052045 24 C 6.288123 8.430446 4.238760 3.509921 7.248324 25 C 5.472076 7.641791 2.858097 4.832865 6.568468 26 C 3.967353 4.235143 4.396090 11.257937 4.550658 27 C 4.298828 4.257280 5.160077 11.410082 4.602563 28 C 5.365850 4.786307 6.515090 12.719898 5.417942 29 C 6.066688 5.267340 7.187958 13.816414 6.113415 30 C 5.836946 5.245088 6.664132 13.699684 6.073673 31 C 4.857169 4.749577 5.331943 12.486022 5.343228 32 H 2.100370 2.150389 6.316517 9.512168 1.081578 33 H 3.231201 2.149867 6.099330 12.167829 3.146228 34 H 3.226168 4.967912 1.880403 8.087028 4.335201 35 H 5.083897 6.090365 3.317868 10.925759 6.120402 36 H 6.843277 8.883944 3.348751 7.721527 8.153153 37 H 6.802046 9.024363 4.065729 5.637402 8.015179 38 H 7.972978 10.212875 5.828345 3.488893 9.013705 39 H 6.562178 8.578123 4.881146 3.491350 7.392995 40 H 5.092018 7.138122 2.510726 5.649224 6.155546 41 H 4.081915 4.318742 4.905995 10.595727 4.391017 42 H 7.004656 5.974140 8.264395 14.814774 6.922416 43 H 6.641739 5.939044 7.426099 14.617255 6.859194 44 H 3.260946 3.970296 4.054738 10.892420 4.124868 45 H 2.521957 4.199696 2.742487 9.135009 3.758378 46 H 5.586616 6.843773 2.960716 9.583045 6.568124 47 H 6.614494 7.835271 3.473846 10.542463 7.681382 48 H 6.030961 6.810601 4.158691 11.273450 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321439 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809511 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952779 2.505893 1.501818 2.481154 17 C 7.159690 4.731846 4.781990 3.914749 4.692562 18 C 6.611854 4.330145 4.227558 3.662338 4.346441 19 C 10.264074 8.881978 8.853050 8.890331 9.230025 20 C 7.309185 5.297186 5.226719 4.916641 5.465134 21 C 8.284100 6.321282 6.463241 6.130112 6.765052 22 C 9.153084 7.397272 7.524145 7.324433 7.873303 23 C 9.153318 7.595891 7.556899 7.515574 7.904614 24 C 8.280336 6.770102 6.534329 6.570255 6.832699 25 C 7.315864 5.579816 5.285398 5.210330 5.525047 26 C 3.187440 2.502643 1.520224 2.534737 3.002053 27 C 3.550030 3.557787 2.529089 3.631868 3.688782 28 C 4.181297 4.690723 3.804158 4.784546 4.699144 29 C 4.497788 5.047841 4.346676 5.135764 5.140025 30 C 4.211046 4.366358 3.844355 4.425839 4.668435 31 C 3.562089 3.092217 2.557152 3.118703 3.626700 32 H 3.130502 4.452243 5.157927 6.592407 7.549273 33 H 1.080677 2.849115 3.520929 4.803419 5.819465 34 H 4.344872 2.658616 1.921397 2.477939 3.055817 35 H 4.869868 2.746769 2.170311 1.093160 2.158535 36 H 8.078777 5.685387 5.840867 4.953358 5.698304 37 H 8.525809 6.466352 6.754333 6.299352 7.053578 38 H 9.985331 8.252258 8.484260 8.258644 8.859304 39 H 8.535004 7.239658 6.881929 7.045989 7.166453 40 H 6.780887 5.113665 4.579114 4.582302 4.737400 41 H 3.848318 3.800562 2.722161 3.875279 3.838658 42 H 5.322076 6.092907 5.430977 6.189670 6.111657 43 H 4.878653 5.049174 4.694440 5.099551 5.382002 44 H 2.732453 1.090612 2.193259 2.814730 4.228689 45 H 3.310803 1.091172 2.181881 2.751036 4.186152 46 H 5.980574 4.209301 2.770957 2.165992 1.092338 47 H 6.773333 4.712570 3.507752 2.172817 1.093009 48 H 5.769067 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726899 6.610662 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451319 2.424050 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206270 6.707144 27 C 4.869412 7.215877 6.518811 10.425983 7.312503 28 C 6.129792 8.516889 7.878091 11.758722 8.697227 29 C 6.577028 8.976720 8.525327 12.815137 9.497482 30 C 5.864280 8.200384 7.933936 12.645334 9.045847 31 C 4.513291 6.828557 6.574302 11.409049 7.713494 32 H 6.746698 7.906519 7.008217 8.764997 7.076455 33 H 5.678328 7.567065 7.153449 11.179722 8.001358 34 H 2.419865 4.139248 3.115774 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824578 2.747118 2.727839 4.584665 2.162945 38 H 6.862841 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882346 4.631279 2.673397 3.409616 40 H 3.765875 4.026437 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655018 6.844926 42 H 7.644938 10.048282 9.605402 13.830652 10.570264 43 H 6.509121 8.763073 8.638182 13.544646 9.826014 44 H 3.363231 5.083697 4.955445 9.800544 6.064520 45 H 2.555791 3.869174 3.483063 8.044732 4.413094 46 H 2.756333 4.799405 4.170785 8.520724 5.052550 47 H 2.703539 4.533553 4.422006 9.434068 5.597924 48 H 3.435153 5.727325 5.397952 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969657 9.001911 8.952579 7.852893 6.652468 27 C 8.630693 9.525125 9.274493 8.063484 6.994377 28 C 10.017003 10.909613 10.633866 9.402261 8.360053 29 C 10.782037 11.775754 11.626900 10.449271 9.323755 30 C 10.267625 11.364515 11.379548 10.294623 9.076247 31 C 8.911635 10.035013 10.112536 9.078752 7.825602 32 H 7.833507 8.262565 7.985571 7.236980 6.752350 33 H 9.006966 9.962077 10.018088 9.124983 8.078387 34 H 5.034729 5.924461 5.771272 4.663878 3.474732 35 H 6.797653 8.063943 8.384046 7.524713 6.151399 36 H 2.939957 4.261349 5.278647 5.289689 4.289935 37 H 1.085496 2.135687 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179283 8.957421 8.575012 7.312896 6.347446 42 H 11.860710 12.842032 12.663808 11.466448 10.364399 43 H 11.002216 12.151970 12.249966 11.210264 9.958373 44 H 7.010211 8.165119 8.485537 7.726556 6.498065 45 H 5.332123 6.430316 6.739190 6.041050 4.859670 46 H 6.416948 7.395895 7.258210 6.091598 4.864252 47 H 6.812160 7.961306 8.093345 7.110868 5.799163 48 H 7.819360 8.911870 8.890892 7.766408 6.490080 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518667 5.426530 6.208446 6.996550 7.068769 33 H 3.021500 3.488287 3.856513 3.849258 3.420093 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047147 5.008248 5.060982 4.100760 36 H 7.271937 8.291476 9.588156 10.018418 9.197713 37 H 8.273048 9.075993 10.449168 11.099948 10.460611 38 H 9.977506 10.544094 11.929482 12.766799 12.311249 39 H 8.079396 8.103758 9.386927 10.526598 10.514680 40 H 5.843015 6.072467 7.416188 8.426682 8.268083 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902083 4.954012 4.025624 45 H 3.453068 4.465904 5.684476 6.107765 5.412154 46 H 3.330313 3.686155 4.787787 5.493323 5.259841 47 H 4.009937 4.749539 5.680963 6.004329 5.435862 48 H 2.665375 3.207372 3.967852 4.285563 3.888862 31 32 33 34 35 31 C 0.000000 32 H 6.379485 0.000000 33 H 2.971627 4.162129 0.000000 34 H 4.428891 4.962741 4.917588 0.000000 35 H 2.820978 7.100333 4.723517 3.483238 0.000000 36 H 7.827508 8.709916 8.492823 5.178805 5.218628 37 H 9.080986 8.294935 9.184218 5.563728 6.814674 38 H 10.967085 9.010733 10.799650 6.946774 8.936834 39 H 9.377391 7.290180 9.403159 4.963123 8.061230 40 H 7.075547 6.407487 7.500437 2.706037 5.604035 41 H 3.371138 5.065911 4.067379 3.174848 4.530687 42 H 3.392059 7.756125 4.611522 6.933902 6.070352 43 H 2.137623 7.874480 3.951332 6.553311 4.571485 44 H 2.793324 5.162499 2.691734 3.639878 2.570030 45 H 4.094745 4.608416 3.796237 2.550676 3.053239 46 H 4.261328 7.302313 6.149630 2.621647 3.063677 47 H 4.435080 8.525005 6.747793 3.870365 2.518517 48 H 3.081856 7.766881 5.619690 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324991 0.000000 38 H 4.727334 2.463223 0.000000 39 H 6.303571 4.963367 4.306760 0.000000 40 H 4.756580 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735962 9.997416 7.251262 5.383571 42 H 11.086562 12.184485 13.837511 11.501672 9.447767 43 H 9.711806 11.111849 13.067899 11.482233 9.190476 44 H 5.969990 7.012870 8.966445 8.252726 6.073683 45 H 4.768291 5.425355 7.242706 6.626222 4.572156 46 H 5.815612 6.862950 8.427186 6.311212 3.969933 47 H 5.433499 7.012971 8.901661 7.516346 5.117801 48 H 6.732505 8.112564 9.909021 8.020452 5.636358 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950429 4.504918 0.000000 45 H 4.540655 7.163326 6.065251 1.773537 0.000000 46 H 3.524333 6.457585 6.095047 4.759628 4.398000 47 H 4.917455 6.927960 6.017022 4.916234 4.842943 48 H 3.562372 5.190796 4.589620 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947033966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403091211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000125 -0.000003182 -0.000002056 2 9 -0.000000457 -0.000001510 -0.000000952 3 9 0.000002264 0.000002967 0.000001387 4 8 0.000000594 0.000000899 0.000000190 5 7 -0.000002060 0.000000753 0.000000815 6 7 -0.000002229 0.000001457 0.000001587 7 7 -0.000002930 0.000002312 0.000002232 8 7 0.000000371 -0.000000944 -0.000000724 9 7 -0.000000060 0.000001767 0.000001060 10 6 -0.000002793 0.000002265 0.000002122 11 6 -0.000002350 0.000001313 0.000001482 12 6 -0.000001548 -0.000000604 0.000000103 13 6 0.000000333 -0.000000013 -0.000000131 14 6 0.000000746 -0.000001470 -0.000000904 15 6 0.000002472 -0.000000990 -0.000001181 16 6 0.000000376 -0.000001604 -0.000001265 17 6 -0.000000559 -0.000002703 -0.000001705 18 6 0.000000010 -0.000001526 -0.000001035 19 6 0.000000048 0.000001115 0.000000776 20 6 0.000000023 -0.000000895 -0.000000401 21 6 -0.000000786 -0.000001269 -0.000000744 22 6 -0.000000552 -0.000000748 -0.000000320 23 6 -0.000000179 0.000000575 0.000000328 24 6 0.000000737 0.000000944 0.000000533 25 6 0.000000758 0.000000229 0.000000058 26 6 0.000000540 0.000000332 0.000000142 27 6 0.000001347 0.000001471 0.000000580 28 6 0.000001533 0.000001817 0.000000956 29 6 0.000001246 0.000001158 0.000000429 30 6 0.000000601 -0.000000020 -0.000000197 31 6 0.000000135 -0.000000368 -0.000000227 32 1 -0.000003104 0.000003115 0.000002732 33 1 -0.000002336 0.000000809 0.000001078 34 1 0.000000491 0.000000450 0.000000305 35 1 0.000000377 -0.000001962 -0.000001387 36 1 -0.000000718 -0.000003429 -0.000002019 37 1 -0.000001438 -0.000002131 -0.000001100 38 1 -0.000001370 -0.000000996 -0.000000355 39 1 0.000001323 0.000001819 0.000000903 40 1 0.000001307 0.000000649 0.000000072 41 1 0.000001537 0.000002035 0.000000970 42 1 0.000001490 0.000001468 0.000000631 43 1 0.000000238 -0.000000608 -0.000000464 44 1 -0.000001855 -0.000000987 -0.000000303 45 1 -0.000001750 -0.000000636 0.000000035 46 1 0.000002778 -0.000000353 -0.000000906 47 1 0.000002806 -0.000001926 -0.000001923 48 1 0.000002719 -0.000000844 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003429 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000052 Search for a local minimum. Step number 80 out of a maximum of 270 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 80 DE= 7.28D-12 DEPred=-1.38D-11 R=-5.29D-01 Trust test=-5.29D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00302 0.00348 0.00472 0.00680 Eigenvalues --- 0.00871 0.00973 0.01494 0.01586 0.01651 Eigenvalues --- 0.01816 0.01911 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02203 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02280 0.02303 0.02456 Eigenvalues --- 0.02491 0.02571 0.03235 0.03566 0.04586 Eigenvalues --- 0.04802 0.04878 0.05146 0.05529 0.05557 Eigenvalues --- 0.05641 0.06032 0.06654 0.06682 0.07210 Eigenvalues --- 0.07634 0.08450 0.08474 0.09448 0.12533 Eigenvalues --- 0.15067 0.15626 0.15789 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16028 0.16088 0.16128 0.16931 0.18105 Eigenvalues --- 0.19319 0.20167 0.20887 0.22000 0.22128 Eigenvalues --- 0.22716 0.22979 0.23466 0.23663 0.23964 Eigenvalues --- 0.24373 0.24711 0.24932 0.24957 0.25024 Eigenvalues --- 0.25118 0.25741 0.25778 0.25914 0.27180 Eigenvalues --- 0.28335 0.29355 0.30181 0.30398 0.30766 Eigenvalues --- 0.32666 0.33573 0.34388 0.34483 0.34535 Eigenvalues --- 0.34667 0.34709 0.34963 0.35142 0.35306 Eigenvalues --- 0.35361 0.35390 0.35402 0.35434 0.35470 Eigenvalues --- 0.35796 0.35918 0.36042 0.36562 0.37377 Eigenvalues --- 0.40297 0.41235 0.42092 0.42304 0.42397 Eigenvalues --- 0.43115 0.43763 0.45375 0.46020 0.46471 Eigenvalues --- 0.46663 0.46958 0.47101 0.47227 0.47497 Eigenvalues --- 0.47960 0.48081 0.49318 0.49762 0.52178 Eigenvalues --- 0.52741 0.54135 0.54351 0.55945 0.59408 Eigenvalues --- 0.63962 0.67714 1.26010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.00146251D-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= 2.47924435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002807 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.789483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702271 2 9 0 -2.021072 10.794849 2.824870 3 9 0 2.456002 9.486250 0.047735 4 8 0 1.048790 8.394539 4.499217 5 7 0 1.085110 11.153079 5.099840 6 7 0 2.101566 10.866822 5.939409 7 7 0 2.715602 12.471329 4.466380 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815386 4.272242 11.916710 10 6 0 3.051862 11.684263 5.520918 11 6 0 1.469569 12.101884 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295686 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017359 4.743804 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421220 10.051808 22 6 0 0.857900 5.858344 10.892276 23 6 0 2.035992 5.322358 10.351026 24 6 0 2.253842 5.357319 8.966502 25 6 0 1.297090 5.919455 8.134984 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807273 0.734077 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021024 11.717454 5.999912 33 1 0 0.817806 12.487736 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952912 4.122442 36 1 0 -2.739548 7.102788 8.976852 37 1 0 -0.985795 6.855627 10.483151 38 1 0 0.698121 5.838338 11.965389 39 1 0 3.166899 4.942147 8.552158 40 1 0 1.457182 5.942071 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533517 10.963861 -0.886767 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972773 11.058201 4.869081 45 1 0 -0.281768 10.076400 6.174460 46 1 0 -0.494569 6.482808 3.647960 47 1 0 -2.270152 6.489642 3.598490 48 1 0 -1.344985 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411578 3.866805 5.493762 2.823405 0.000000 6 N 5.907174 5.167366 6.061635 3.048716 1.349074 7 N 7.601609 5.285946 5.338775 4.404494 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344013 9 N 9.345494 12.620230 13.034814 8.925614 10.063302 10 C 7.189295 5.813295 5.928072 3.984778 2.080283 11 C 6.561150 3.982409 5.028212 3.741047 1.345160 12 C 4.052706 3.007086 5.792978 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744770 3.804662 5.649729 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944301 5.868541 18 C 2.542001 6.308368 8.758312 4.030753 5.284957 19 C 8.184973 11.505575 12.144593 7.892483 9.066158 20 C 3.980358 7.582252 9.429883 4.688937 5.977463 21 C 4.701046 8.665370 10.768237 6.001726 6.949240 22 C 6.075625 9.886384 11.546414 6.880401 7.850997 23 C 6.760273 10.151401 11.120801 6.682554 7.904205 24 C 6.290453 9.249933 9.830226 5.534752 7.064549 25 C 4.973134 7.935803 8.914522 4.405280 6.053747 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574696 28 C 7.601942 4.082923 1.345633 4.032274 4.575816 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980754 6.887599 6.546447 4.704044 3.122217 33 H 6.737323 3.365107 4.828219 4.230255 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787054 37 H 4.427398 8.674015 11.298852 6.505017 7.192829 38 H 6.777672 10.747562 12.586814 7.899421 8.690915 39 H 7.115920 9.693864 9.668477 5.729898 7.404595 40 H 4.910860 7.321503 7.922401 3.570898 5.580744 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364747 2.559586 4.513732 5.765777 5.374233 44 H 4.113807 2.312376 6.121512 3.364315 2.072953 45 H 3.469328 3.842018 6.736499 2.721301 2.045092 46 H 4.222536 4.647730 5.539689 2.600252 5.139531 47 H 3.519097 4.381248 6.627522 3.931325 5.937970 48 H 4.645656 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377217 0.000000 9 N 9.063873 11.132923 7.617552 0.000000 10 C 1.321517 1.358158 5.693471 9.819735 0.000000 11 C 2.203699 1.321466 5.613857 11.222031 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467564 10.020661 5.688424 15 C 5.702621 6.830600 3.157551 10.329335 6.704326 16 C 4.700649 6.391756 1.303979 8.880388 5.958217 17 C 5.980254 7.992144 2.304926 7.760409 7.300749 18 C 5.189658 7.306776 1.376115 6.856585 6.492208 19 C 8.133340 10.263329 6.471872 1.163200 8.976760 20 C 5.554460 7.784808 2.454832 5.389838 6.772985 21 C 6.440148 8.698783 3.724341 4.831487 7.622078 22 C 7.152793 9.406102 4.867705 3.508833 8.222304 23 C 7.085743 9.284326 5.075383 2.592364 8.052067 24 C 6.288172 8.430508 4.238762 3.509920 7.248387 25 C 5.472126 7.641851 2.858101 4.832864 6.568529 26 C 3.967339 4.235141 4.396091 11.257935 4.550648 27 C 4.298805 4.257278 5.160078 11.410080 4.602545 28 C 5.365824 4.786298 6.515091 12.719895 5.417917 29 C 6.066665 5.267326 7.187959 13.816412 6.113391 30 C 5.836931 5.245074 6.664132 13.699682 6.073654 31 C 4.857158 4.749569 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316531 9.512202 1.081578 33 H 3.231201 2.149868 6.099336 12.167844 3.146228 34 H 3.226170 4.967930 1.880402 8.087027 4.335212 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843274 8.883933 3.348751 7.721523 8.153149 37 H 6.801991 9.024300 4.065721 5.637403 8.015121 38 H 7.972939 10.212832 5.828340 3.488893 9.013665 39 H 6.562253 8.578219 4.881150 3.491349 7.393090 40 H 5.092103 7.138219 2.510733 5.649224 6.155644 41 H 4.081889 4.318745 4.905997 10.595725 4.391000 42 H 7.004632 5.974123 8.264397 14.814772 6.922389 43 H 6.641726 5.939028 7.426099 14.617254 6.859177 44 H 3.260949 3.970291 4.054735 10.892419 4.124868 45 H 2.521962 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843786 2.960710 9.583034 6.568127 47 H 6.614493 7.835277 3.473845 10.542459 7.681384 48 H 6.030952 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692568 18 C 6.611853 4.330137 4.227555 3.662337 4.346441 19 C 10.264090 8.881978 8.853048 8.890328 9.230018 20 C 7.309189 5.297182 5.226716 4.916640 5.465132 21 C 8.284069 6.321252 6.463224 6.130106 6.765055 22 C 9.153061 7.397247 7.524130 7.324428 7.873303 23 C 9.153331 7.595889 7.556898 7.515572 7.904608 24 C 8.280385 6.770124 6.534343 6.570257 6.832688 25 C 7.315912 5.579841 5.285414 5.210333 5.525036 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557784 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211040 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344889 2.658617 1.921397 2.477938 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525746 6.466300 6.754302 6.299341 7.053583 38 H 9.985288 8.252221 8.484238 8.258637 8.859307 39 H 8.535081 7.239698 6.881954 7.045994 7.166439 40 H 6.780970 5.113714 4.579148 4.582309 4.737382 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092905 5.430977 6.189674 6.111666 43 H 4.878644 5.049174 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864281 8.200382 7.933934 12.645333 9.045846 31 C 4.513291 6.828553 6.574300 11.409048 7.713492 32 H 6.746705 7.906522 7.008227 8.765029 7.076472 33 H 5.678326 7.567047 7.153444 11.179735 8.001359 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747126 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763069 8.638180 13.544645 9.826013 44 H 3.363224 5.083680 4.955435 9.800542 6.064513 45 H 2.555790 3.869161 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170783 8.520714 5.052545 47 H 2.703542 4.533565 4.422011 9.434064 5.597926 48 H 3.435153 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001896 8.952578 7.852907 6.652483 27 C 8.630677 9.525110 9.274491 8.063498 6.994393 28 C 10.016986 10.909597 10.633864 9.402275 8.360069 29 C 10.782020 11.775739 11.626899 10.449285 9.323770 30 C 10.267608 11.364501 11.379546 10.294636 9.076261 31 C 8.911619 10.034998 10.112535 9.078765 7.825616 32 H 7.833485 8.262551 7.985600 7.237051 6.752418 33 H 9.006933 9.962052 10.018098 9.125027 8.078431 34 H 5.034713 5.924447 5.771271 4.663892 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575010 7.312911 6.347463 42 H 11.860693 12.842016 12.663807 11.466462 10.364414 43 H 11.002200 12.151956 12.249965 11.210277 9.958386 44 H 7.010179 8.165093 8.485534 7.726575 6.498085 45 H 5.332090 6.430290 6.739187 6.041072 4.859695 46 H 6.416949 7.395893 7.258201 6.091582 4.864237 47 H 6.812174 7.961316 8.093342 7.110853 5.799148 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996520 7.068747 33 H 3.021516 3.488310 3.856534 3.849271 3.420098 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273018 9.075964 10.449138 11.099918 10.460581 38 H 9.977483 10.544070 11.929457 12.766775 12.311226 39 H 8.079422 8.103786 9.386954 10.526624 10.514705 40 H 5.843047 6.072502 7.416221 8.426712 8.268111 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954012 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686167 4.787799 5.493334 5.259849 47 H 4.009940 4.749546 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967860 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962751 4.917606 0.000000 35 H 2.820978 7.100334 4.723514 3.483238 0.000000 36 H 7.827504 8.709917 8.492801 5.178801 5.218629 37 H 9.080956 8.294880 9.184153 5.563701 6.814663 38 H 10.967063 9.010694 10.799605 6.946754 8.936828 39 H 9.377415 7.290287 9.403231 4.963148 8.061237 40 H 7.075575 6.407591 7.500513 2.706078 5.604043 41 H 3.371138 5.065887 4.067405 3.174848 4.530689 42 H 3.392059 7.756092 4.611534 6.933902 6.070354 43 H 2.137623 7.874459 3.951329 6.553312 4.571486 44 H 2.793325 5.162499 2.691723 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550677 3.053245 46 H 4.261334 7.302314 6.149649 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619703 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735934 9.997392 7.251291 5.383609 42 H 11.086561 12.184455 13.837486 11.501698 9.447797 43 H 9.711804 11.111819 13.067877 11.482257 9.190503 44 H 5.969972 7.012816 8.966407 8.252761 6.073725 45 H 4.768276 5.425298 7.242666 6.626260 4.572206 46 H 5.815617 6.862954 8.427187 6.311192 3.969907 47 H 5.433513 7.012994 8.901677 7.516323 5.117770 48 H 6.732512 8.112566 9.909020 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540650 7.163324 6.065254 1.773537 0.000000 46 H 3.524345 6.457597 6.095054 4.759626 4.397999 47 H 4.917463 6.927967 6.017024 4.916231 4.842946 48 H 3.562377 5.190805 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948423331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404480452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000028 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000383 -0.000003133 -0.000001959 2 9 -0.000000419 -0.000001522 -0.000000886 3 9 0.000002326 0.000002926 0.000001364 4 8 0.000000702 0.000000761 0.000000446 5 7 -0.000001969 0.000000731 0.000001172 6 7 -0.000002494 0.000001570 0.000001281 7 7 -0.000002641 0.000002455 0.000002122 8 7 0.000000373 -0.000000941 -0.000000700 9 7 0.000000051 0.000001685 0.000001154 10 6 -0.000002811 0.000002199 0.000002325 11 6 -0.000002693 0.000000944 0.000001385 12 6 -0.000001343 -0.000000213 0.000000092 13 6 0.000000054 -0.000000067 -0.000000154 14 6 0.000000845 -0.000001194 -0.000001122 15 6 0.000002368 -0.000001086 -0.000001287 16 6 0.000000557 -0.000001796 -0.000001089 17 6 -0.000000369 -0.000002748 -0.000001710 18 6 0.000000031 -0.000001526 -0.000001100 19 6 -0.000000180 0.000001276 0.000000611 20 6 -0.000000047 -0.000000833 -0.000000609 21 6 -0.000000799 -0.000001338 -0.000000649 22 6 -0.000000756 -0.000000684 -0.000000264 23 6 0.000000127 0.000000407 0.000000376 24 6 0.000000750 0.000000967 0.000000547 25 6 0.000000742 0.000000330 0.000000012 26 6 0.000000559 0.000000285 0.000000024 27 6 0.000001198 0.000001446 0.000000738 28 6 0.000001532 0.000001856 0.000000887 29 6 0.000001252 0.000001140 0.000000408 30 6 0.000000491 -0.000000008 -0.000000062 31 6 0.000000233 -0.000000433 -0.000000283 32 1 -0.000003047 0.000003124 0.000002765 33 1 -0.000002294 0.000000885 0.000001046 34 1 0.000000592 0.000000480 0.000000151 35 1 0.000000385 -0.000001962 -0.000001382 36 1 -0.000000805 -0.000003380 -0.000002060 37 1 -0.000001423 -0.000002216 -0.000001087 38 1 -0.000001406 -0.000001028 -0.000000356 39 1 0.000001345 0.000001871 0.000000877 40 1 0.000001349 0.000000662 0.000000143 41 1 0.000001541 0.000002039 0.000000957 42 1 0.000001504 0.000001474 0.000000595 43 1 0.000000240 -0.000000598 -0.000000458 44 1 -0.000001880 -0.000001031 -0.000000206 45 1 -0.000001762 -0.000000698 -0.000000094 46 1 0.000002823 -0.000000350 -0.000000883 47 1 0.000002835 -0.000001887 -0.000001899 48 1 0.000002719 -0.000000841 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000053 Search for a local minimum. Step number 81 out of a maximum of 270 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 81 DE= -2.27D-12 DEPred=-1.79D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00259 0.00273 0.00308 0.00436 0.00721 Eigenvalues --- 0.00868 0.00966 0.01493 0.01586 0.01652 Eigenvalues --- 0.01817 0.01912 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02154 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02280 0.02304 0.02458 Eigenvalues --- 0.02490 0.02569 0.03236 0.03566 0.04588 Eigenvalues --- 0.04799 0.04879 0.05142 0.05533 0.05565 Eigenvalues --- 0.05641 0.06030 0.06653 0.06690 0.07290 Eigenvalues --- 0.07720 0.08446 0.08497 0.09445 0.12561 Eigenvalues --- 0.15152 0.15700 0.15802 0.15900 0.15979 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16035 0.16086 0.16133 0.17007 0.18077 Eigenvalues --- 0.19350 0.20201 0.20792 0.22014 0.22147 Eigenvalues --- 0.22692 0.22981 0.23467 0.23661 0.23979 Eigenvalues --- 0.24392 0.24718 0.24936 0.24961 0.25027 Eigenvalues --- 0.25118 0.25746 0.25787 0.25915 0.27257 Eigenvalues --- 0.28327 0.29385 0.30184 0.30441 0.30781 Eigenvalues --- 0.32682 0.33593 0.34405 0.34483 0.34546 Eigenvalues --- 0.34667 0.34725 0.34963 0.35147 0.35306 Eigenvalues --- 0.35361 0.35390 0.35403 0.35433 0.35470 Eigenvalues --- 0.35801 0.35918 0.36052 0.36557 0.37374 Eigenvalues --- 0.40233 0.41241 0.42131 0.42306 0.42442 Eigenvalues --- 0.43163 0.43732 0.45375 0.46136 0.46478 Eigenvalues --- 0.46636 0.46958 0.47171 0.47226 0.47528 Eigenvalues --- 0.47953 0.48133 0.49319 0.49918 0.52240 Eigenvalues --- 0.52820 0.54148 0.54348 0.55991 0.59458 Eigenvalues --- 0.64086 0.67768 1.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.55959176D-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= 2.59332360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004249 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83803 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00001 -0.00001 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00001 0.00001 0.09620 D14 -1.56140 -0.00000 0.00000 -0.00002 -0.00002 -1.56142 D15 2.58211 -0.00000 0.00000 -0.00002 -0.00002 2.58209 D16 0.53274 -0.00000 0.00000 -0.00002 -0.00002 0.53272 D17 1.47101 -0.00000 0.00000 -0.00002 -0.00002 1.47099 D18 -0.66866 -0.00000 0.00000 -0.00003 -0.00003 -0.66869 D19 -2.71803 -0.00000 0.00000 -0.00003 -0.00003 -2.71806 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00148 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00001 0.00001 3.13409 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01485 D29 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0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13977 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.777770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980896 6.702270 2 9 0 -2.021068 10.794868 2.824878 3 9 0 2.455973 9.486215 0.047714 4 8 0 1.048787 8.394543 4.499215 5 7 0 1.085126 11.153075 5.099841 6 7 0 2.101567 10.866819 5.939429 7 7 0 2.715645 12.471289 4.466378 8 7 0 -0.528667 7.361650 6.475030 9 7 0 3.815393 4.272264 11.916716 10 6 0 3.051880 11.684240 5.520936 11 6 0 1.469610 12.101857 4.227237 12 6 0 -0.145197 10.402461 5.142131 13 6 0 -0.085433 9.167052 4.200851 14 6 0 -1.387759 8.319447 4.369450 15 6 0 -1.374629 7.097068 3.444434 16 6 0 -1.518757 7.871984 5.797061 17 6 0 -2.201521 7.295673 8.059292 18 6 0 -0.887688 7.036532 7.763088 19 6 0 3.017365 4.743823 11.213994 20 6 0 0.112753 6.453843 8.663789 21 6 0 -0.089428 6.421156 10.051803 22 6 0 0.857867 5.858285 10.892271 23 6 0 2.035997 5.322371 10.351030 24 6 0 2.253880 5.357399 8.966513 25 6 0 1.297125 5.919530 8.134994 26 6 0 0.058477 9.646034 2.765250 27 6 0 1.199037 9.328112 2.028183 28 6 0 1.343953 9.807253 0.734062 29 6 0 0.385384 10.606010 0.126379 30 6 0 -0.757891 10.929727 0.851247 31 6 0 -0.900404 10.449188 2.143917 32 1 0 4.021035 11.717426 5.999943 33 1 0 0.817863 12.487705 3.456387 34 1 0 0.858015 7.949095 5.349002 35 1 0 -2.243732 8.952930 4.122451 36 1 0 -2.739559 7.102768 8.976844 37 1 0 -0.985859 6.855504 10.483143 38 1 0 0.698061 5.838226 11.965380 39 1 0 3.166966 4.942284 8.552174 40 1 0 1.457245 5.942195 7.062420 41 1 0 1.969898 8.712404 2.474852 42 1 0 0.533495 10.963841 -0.886780 43 1 0 -1.539967 11.550728 0.427233 44 1 0 -0.972759 11.058218 4.869079 45 1 0 -0.281765 10.076410 6.174457 46 1 0 -0.494582 6.482820 3.647954 47 1 0 -2.270166 6.489658 3.598499 48 1 0 -1.345008 7.410137 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889063 0.000000 3 F 8.733394 5.428545 0.000000 4 O 4.624301 4.241341 4.794557 0.000000 5 N 5.411597 3.866809 5.493781 2.823397 0.000000 6 N 5.907180 5.167370 6.061681 3.048722 1.349074 7 N 7.601628 5.285959 5.338792 4.404470 2.190333 8 N 2.553900 5.228561 7.398124 2.731131 4.344004 9 N 9.345496 12.620228 13.034820 8.925616 10.063284 10 C 7.189305 5.813304 5.928118 3.984770 2.080283 11 C 6.561175 3.982419 5.028211 3.741021 1.345160 12 C 4.052727 3.007081 5.792985 2.422947 1.441841 13 C 4.016834 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900256 2.441155 3.831198 15 C 3.744758 3.804663 5.649712 2.944309 5.024138 16 C 1.735873 4.198742 7.173508 2.923997 4.246396 17 C 1.715255 6.298890 9.522401 4.944307 5.868556 18 C 2.542002 6.308372 8.758312 4.030757 5.284960 19 C 8.184975 11.505573 12.144598 7.892485 9.066141 20 C 3.980359 7.582254 9.429884 4.688940 5.977459 21 C 4.701045 8.665393 10.768262 6.001752 6.949285 22 C 6.075624 9.886402 11.546439 6.880423 7.851031 23 C 6.760275 10.151402 11.120805 6.682557 7.904191 24 C 6.290458 9.249914 9.830205 5.534730 7.064488 25 C 4.973138 7.935783 8.914498 4.405253 6.053684 26 C 5.253771 2.376527 3.627469 2.356603 2.962346 27 C 6.423371 3.627006 2.350987 2.645775 3.574710 28 C 7.601942 4.082923 1.345633 4.032275 4.575834 29 C 7.846448 3.620577 2.355306 4.944935 5.052153 30 C 6.923786 2.347130 3.613629 4.795718 4.636502 31 C 5.591262 1.356130 4.072671 3.683523 3.629776 32 H 7.980757 6.887609 6.546507 4.704040 3.122217 33 H 6.737357 3.365119 4.828187 4.230223 2.133919 34 H 4.084741 4.770612 5.746292 0.978242 3.221669 35 H 2.857638 2.264070 6.243005 3.360719 4.108190 36 H 2.451635 7.210722 10.602063 6.005782 6.787072 37 H 4.427395 8.674057 11.298896 6.505062 7.192916 38 H 6.777669 10.747592 12.586852 7.899455 8.690976 39 H 7.115925 9.693831 9.668437 5.729856 7.404497 40 H 4.910868 7.321466 7.922351 3.570836 5.580632 41 H 6.562426 4.515194 2.593464 2.246669 3.691918 42 H 8.885290 4.508963 2.598573 5.989638 6.014960 43 H 7.364752 2.559586 4.513733 5.765777 5.374245 44 H 4.113837 2.312371 6.121516 3.364315 2.072955 45 H 3.469347 3.842009 6.736507 2.721302 2.045091 46 H 4.222527 4.647728 5.539666 2.600254 5.139527 47 H 3.519075 4.381252 6.627505 3.931327 5.937968 48 H 4.645644 3.477943 4.927394 3.334122 5.217049 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414885 6.377198 0.000000 9 N 9.063847 11.132879 7.617553 0.000000 10 C 1.321517 1.358158 5.693452 9.819691 0.000000 11 C 2.203699 1.321466 5.613845 11.222002 2.086058 12 C 2.428839 3.594595 3.342185 9.957941 3.465220 13 C 3.270295 4.339877 2.937315 9.935289 4.233390 14 C 4.596665 5.838246 2.467566 10.020664 5.688421 15 C 5.702627 6.830591 3.157557 10.329347 6.704326 16 C 4.700643 6.391752 1.303979 8.880390 5.958209 17 C 5.980256 7.992156 2.304925 7.760411 7.300752 18 C 5.189650 7.306770 1.376115 6.856586 6.492197 19 C 8.133314 10.263288 6.471873 1.163200 8.976719 20 C 5.554446 7.784791 2.454832 5.389839 6.772964 21 C 6.440186 8.698823 3.724348 4.831487 7.622114 22 C 7.152821 9.406129 4.867711 3.508833 8.222328 23 C 7.085720 9.284292 5.075385 2.592364 8.052030 24 C 6.288095 8.430413 4.238759 3.509921 7.248290 25 C 5.472047 7.641760 2.858095 4.832865 6.568435 26 C 3.967359 4.235145 4.396090 11.257937 4.550664 27 C 4.298839 4.257283 5.160076 11.410084 4.602574 28 C 5.365864 4.786315 6.515089 12.719900 5.417957 29 C 6.066700 5.267351 7.187957 13.816416 6.113430 30 C 5.836955 5.245097 6.664131 13.699684 6.073684 31 C 4.857175 4.749583 5.331943 12.486022 5.343235 32 H 2.100370 2.150389 6.316509 9.512146 1.081578 33 H 3.231201 2.149868 6.099327 12.167819 3.146228 34 H 3.226165 4.967903 1.880403 8.087029 4.335195 35 H 5.083896 6.090367 3.317868 10.925759 6.120402 36 H 6.843279 8.883950 3.348752 7.721528 8.153155 37 H 6.802072 9.024392 4.065733 5.637401 8.015206 38 H 7.972996 10.212894 5.828347 3.488892 9.013723 39 H 6.562136 8.578073 4.881144 3.491350 7.392943 40 H 5.091972 7.138073 2.510722 5.649223 6.155494 41 H 4.081927 4.318742 4.905994 10.595730 4.391027 42 H 7.004669 5.974152 8.264395 14.814776 6.922432 43 H 6.641747 5.939054 7.426099 14.617255 6.859205 44 H 3.260945 3.970298 4.054740 10.892418 4.124868 45 H 2.521954 4.199696 2.742486 9.135007 3.758376 46 H 5.586617 6.843767 2.960719 9.583051 6.568122 47 H 6.614494 7.835269 3.473847 10.542467 7.681381 48 H 6.030965 6.810601 4.158693 11.273456 6.881585 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321436 1.554289 0.000000 14 C 4.742511 2.545573 1.562982 0.000000 15 C 5.809509 3.913988 2.553238 1.532984 0.000000 16 C 5.411702 2.952781 2.505894 1.501818 2.481154 17 C 7.159697 4.731852 4.781993 3.914749 4.692559 18 C 6.611854 4.330148 4.227560 3.662339 4.346441 19 C 10.264063 8.881976 8.853050 8.890331 9.230029 20 C 7.309181 5.297188 5.226720 4.916642 5.465136 21 C 8.284114 6.321296 6.463250 6.130115 6.765052 22 C 9.153093 7.397282 7.524152 7.324436 7.873303 23 C 9.153309 7.595890 7.556900 7.515575 7.904618 24 C 8.280310 6.770089 6.534323 6.570255 6.832706 25 C 7.315838 5.579802 5.285390 5.210329 5.525054 26 C 3.187439 2.502644 1.520225 2.534736 3.002051 27 C 3.550029 3.557789 2.529089 3.631866 3.688778 28 C 4.181299 4.690726 3.804159 4.784543 4.699139 29 C 4.497793 5.047843 4.346676 5.135762 5.140020 30 C 4.211052 4.366359 3.844355 4.425838 4.668432 31 C 3.562093 3.092218 2.557152 3.118703 3.626699 32 H 3.130502 4.452243 5.157928 6.592406 7.549273 33 H 1.080677 2.849116 3.520924 4.803418 5.819461 34 H 4.344864 2.658615 1.921397 2.477939 3.055819 35 H 4.869870 2.746769 2.170311 1.093160 2.158535 36 H 8.078785 5.685394 5.840870 4.953358 5.698300 37 H 8.525839 6.466377 6.754348 6.299357 7.053575 38 H 9.985351 8.252275 8.484271 8.258647 8.859303 39 H 8.534963 7.239637 6.881917 7.045987 7.166462 40 H 6.780845 5.113639 4.579098 4.582299 4.737411 41 H 3.848315 3.800565 2.722161 3.875277 3.838653 42 H 5.322083 6.092909 5.430978 6.189668 6.111652 43 H 4.878660 5.049175 4.694440 5.099550 5.382000 44 H 2.732455 1.090612 2.193259 2.814733 4.228691 45 H 3.310803 1.091172 2.181880 2.751035 4.186151 46 H 5.980569 4.209302 2.770956 2.165992 1.092338 47 H 6.773331 4.712570 3.507752 2.172817 1.093009 48 H 5.769066 4.233953 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726899 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717066 3.032461 2.500824 3.717028 1.403043 22 C 5.971976 4.410409 3.771872 2.451318 2.424050 23 C 6.314700 5.206009 4.264237 1.429164 2.797477 24 C 5.531849 4.942727 3.759942 2.451644 2.424511 25 C 4.148156 3.760322 2.481817 3.717762 1.402801 26 C 3.850558 6.217609 5.716915 10.206271 6.707145 27 C 4.869411 7.215877 6.518812 10.425984 7.312504 28 C 6.129790 8.516890 7.878091 11.758724 8.697228 29 C 6.577027 8.976721 8.525328 12.815138 9.497483 30 C 5.864280 8.200386 7.933937 12.645335 9.045848 31 C 4.513292 6.828560 6.574304 11.409049 7.713495 32 H 6.746694 7.906518 7.008210 8.764977 7.076444 33 H 5.678330 7.567074 7.153451 11.179713 8.001357 34 H 2.419866 4.139250 3.115776 7.023866 3.712008 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941903 37 H 4.824581 2.747114 2.727839 4.584664 2.162945 38 H 6.862843 5.078311 4.648633 2.672353 3.409116 39 H 6.174933 5.882348 4.631279 2.673397 3.409616 40 H 3.765874 4.026441 2.680899 4.594087 2.152632 41 H 4.890203 7.112934 6.240175 9.655020 6.844927 42 H 7.644937 10.048283 9.605402 13.830654 10.570264 43 H 6.509121 8.763074 8.638183 13.544646 9.826015 44 H 3.363235 5.083706 4.955450 9.800542 6.064523 45 H 2.555792 3.869181 3.483066 8.044730 4.413096 46 H 2.756333 4.799403 4.170786 8.520730 5.052553 47 H 2.703537 4.533547 4.422004 9.434071 5.597923 48 H 3.435153 5.727322 5.397953 10.191638 6.504269 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418328 2.792718 2.411088 1.386648 0.000000 26 C 7.969665 9.001919 8.952580 7.852887 6.652461 27 C 8.630702 9.525133 9.274495 8.063478 6.994369 28 C 10.017012 10.909621 10.633868 9.402255 8.360046 29 C 10.782045 11.775762 11.626902 10.449266 9.323748 30 C 10.267633 11.364522 11.379548 10.294617 9.076240 31 C 8.911644 10.035019 10.112537 9.078746 7.825596 32 H 7.833515 8.262569 7.985553 7.236941 6.752313 33 H 9.006981 9.962087 10.018081 9.124959 8.078365 34 H 5.034738 5.924468 5.771274 4.663873 3.474724 35 H 6.797656 8.063945 8.384046 7.524712 6.151397 36 H 2.939954 4.261346 5.278648 5.289693 4.289939 37 H 1.085496 2.135687 3.391100 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150663 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179292 8.957430 8.575014 7.312890 6.347439 42 H 11.860718 12.842040 12.663810 11.466443 10.364392 43 H 11.002223 12.151977 12.249967 11.210258 9.958366 44 H 7.010225 8.165130 8.485537 7.726545 6.498053 45 H 5.332138 6.430328 6.739189 6.041037 4.859656 46 H 6.416949 7.395897 7.258216 6.091607 4.864261 47 H 6.812154 7.961302 8.093347 7.110877 5.799172 48 H 7.819360 8.911872 8.890897 7.766415 6.490086 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391872 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518675 5.426543 6.208464 6.996568 7.068782 33 H 3.021494 3.488278 3.856506 3.849255 3.420095 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760897 4.047145 5.008246 5.060980 4.100759 36 H 7.271939 8.291477 9.588157 10.018418 9.197714 37 H 8.273063 9.076008 10.449183 11.099963 10.460626 38 H 9.977517 10.544106 11.929495 12.766811 12.311260 39 H 8.079385 8.103746 9.386915 10.526586 10.514668 40 H 5.843000 6.072450 7.416173 8.426667 8.268070 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972488 4.902084 4.954014 4.025624 45 H 3.453068 4.465906 5.684479 6.107767 5.412154 46 H 3.330310 3.686149 4.787780 5.493317 5.259837 47 H 4.009936 4.749535 5.680959 6.004325 5.435860 48 H 2.665374 3.207369 3.967847 4.285558 3.888859 31 32 33 34 35 31 C 0.000000 32 H 6.379493 0.000000 33 H 2.971627 4.162129 0.000000 34 H 4.428891 4.962735 4.917579 0.000000 35 H 2.820978 7.100333 4.723520 3.483238 0.000000 36 H 7.827510 8.709916 8.492835 5.178807 5.218628 37 H 9.081000 8.294960 9.184248 5.563741 6.814679 38 H 10.967096 9.010749 10.799670 6.946784 8.936837 39 H 9.377380 7.290121 9.403122 4.963112 8.061227 40 H 7.075533 6.407431 7.500399 2.706016 5.604032 41 H 3.371138 5.065924 4.067368 3.174848 4.530685 42 H 3.392059 7.756145 4.611521 6.933902 6.070350 43 H 2.137623 7.874492 3.951337 6.553311 4.571485 44 H 2.793324 5.162499 2.691739 3.639878 2.570032 45 H 4.094744 4.608414 3.796239 2.550676 3.053237 46 H 4.261326 7.302312 6.149622 2.621649 3.063677 47 H 4.435080 8.525004 6.747791 3.870366 2.518517 48 H 3.081854 7.766885 5.619686 3.722223 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324981 0.000000 38 H 4.727329 2.463223 0.000000 39 H 6.303576 4.963366 4.306760 0.000000 40 H 4.756586 4.301655 4.962478 2.478373 0.000000 41 H 8.188150 8.735977 9.997429 7.251249 5.383554 42 H 11.086562 12.184500 13.837523 11.501660 9.447753 43 H 9.711808 11.111863 13.067910 11.482222 9.190464 44 H 5.970000 7.012895 8.966462 8.252707 6.073661 45 H 4.768298 5.425381 7.242724 6.626201 4.572130 46 H 5.815610 6.862948 8.427186 6.311225 3.969947 47 H 5.433491 7.012960 8.901653 7.516360 5.117818 48 H 6.732501 8.112563 9.909021 8.020461 5.636367 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460313 5.950431 4.504918 0.000000 45 H 4.540658 7.163327 6.065251 1.773537 0.000000 46 H 3.524326 6.457578 6.095044 4.759629 4.398000 47 H 4.917451 6.927955 6.017021 4.916236 4.842942 48 H 3.562369 5.190791 4.589617 4.422171 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946092749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402150147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000041 -0.000012 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000035 -0.000003206 -0.000002093 2 9 -0.000000416 -0.000001521 -0.000000978 3 9 0.000002292 0.000002967 0.000001360 4 8 0.000000614 0.000000898 0.000000055 5 7 -0.000002117 0.000000973 0.000000628 6 7 -0.000002064 0.000001421 0.000001798 7 7 -0.000003120 0.000002343 0.000002314 8 7 0.000000287 -0.000000879 -0.000000776 9 7 -0.000000128 0.000001819 0.000000999 10 6 -0.000002740 0.000002189 0.000002007 11 6 -0.000002207 0.000001319 0.000001466 12 6 -0.000001695 -0.000000867 0.000000049 13 6 0.000000374 0.000000066 -0.000000165 14 6 0.000000714 -0.000001600 -0.000000793 15 6 0.000002525 -0.000000902 -0.000001098 16 6 0.000000407 -0.000001548 -0.000001349 17 6 -0.000000634 -0.000002659 -0.000001750 18 6 0.000000042 -0.000001575 -0.000000930 19 6 0.000000294 0.000000954 0.000000983 20 6 0.000000037 -0.000000917 -0.000000351 21 6 -0.000000805 -0.000001229 -0.000000812 22 6 -0.000000528 -0.000000744 -0.000000345 23 6 -0.000000337 0.000000660 0.000000308 24 6 0.000000724 0.000000956 0.000000432 25 6 0.000000744 0.000000205 0.000000072 26 6 0.000000505 0.000000324 0.000000230 27 6 0.000001465 0.000001472 0.000000491 28 6 0.000001415 0.000001834 0.000001075 29 6 0.000001304 0.000001157 0.000000393 30 6 0.000000675 -0.000000034 -0.000000259 31 6 -0.000000002 -0.000000315 -0.000000147 32 1 -0.000003118 0.000003128 0.000002717 33 1 -0.000002319 0.000000780 0.000001124 34 1 0.000000470 0.000000401 0.000000424 35 1 0.000000355 -0.000001938 -0.000001389 36 1 -0.000000679 -0.000003453 -0.000002004 37 1 -0.000001447 -0.000002107 -0.000001097 38 1 -0.000001366 -0.000000985 -0.000000340 39 1 0.000001329 0.000001795 0.000000902 40 1 0.000001295 0.000000646 0.000000038 41 1 0.000001534 0.000002035 0.000000964 42 1 0.000001472 0.000001465 0.000000661 43 1 0.000000233 -0.000000611 -0.000000468 44 1 -0.000001872 -0.000000934 -0.000000374 45 1 -0.000001743 -0.000000622 0.000000107 46 1 0.000002757 -0.000000358 -0.000000918 47 1 0.000002791 -0.000001952 -0.000001940 48 1 0.000002722 -0.000000851 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003453 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000089 Search for a local minimum. Step number 82 out of a maximum of 270 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 82 DE= 4.55D-12 DEPred=-2.78D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00249 0.00304 0.00346 0.00472 0.00686 Eigenvalues --- 0.00873 0.00974 0.01482 0.01592 0.01650 Eigenvalues --- 0.01817 0.01911 0.02044 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02203 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02307 0.02455 Eigenvalues --- 0.02491 0.02570 0.03242 0.03566 0.04586 Eigenvalues --- 0.04807 0.04890 0.05147 0.05531 0.05556 Eigenvalues --- 0.05641 0.06036 0.06658 0.06683 0.07220 Eigenvalues --- 0.07643 0.08451 0.08473 0.09445 0.12534 Eigenvalues --- 0.15091 0.15624 0.15798 0.15896 0.15982 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16035 0.16096 0.16124 0.16945 0.18092 Eigenvalues --- 0.19318 0.20218 0.20886 0.21998 0.22109 Eigenvalues --- 0.22730 0.22979 0.23465 0.23663 0.23962 Eigenvalues --- 0.24370 0.24709 0.24932 0.24955 0.25027 Eigenvalues --- 0.25117 0.25737 0.25775 0.25919 0.27139 Eigenvalues --- 0.28371 0.29368 0.30194 0.30405 0.30763 Eigenvalues --- 0.32652 0.33575 0.34384 0.34479 0.34532 Eigenvalues --- 0.34665 0.34705 0.34959 0.35140 0.35308 Eigenvalues --- 0.35361 0.35390 0.35403 0.35434 0.35472 Eigenvalues --- 0.35789 0.35919 0.36045 0.36567 0.37380 Eigenvalues --- 0.40138 0.41217 0.42078 0.42301 0.42466 Eigenvalues --- 0.43123 0.43777 0.45374 0.46060 0.46485 Eigenvalues --- 0.46652 0.46955 0.47130 0.47248 0.47507 Eigenvalues --- 0.47984 0.48094 0.49253 0.49796 0.52163 Eigenvalues --- 0.52783 0.54145 0.54429 0.55928 0.59417 Eigenvalues --- 0.63939 0.67714 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.38755795D-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= 2.48938749D-03 Quartic linear search produced a step of -0.48973. Iteration 1 RMS(Cart)= 0.00001964 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 3.28032 -0.00000 -0.00000 0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 -0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 -0.00000 0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 -0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 -0.00000 0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 -0.00000 -0.00000 -0.00000 2.89692 R24 2.83803 -0.00000 -0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 -0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 -0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 1.85202 A3 1.91561 -0.00000 -0.00000 0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 0.00000 2.11086 A5 2.25250 -0.00000 -0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 -0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 -0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 -0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 0.00000 1.86513 A18 1.93421 -0.00000 -0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.237663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980900 6.702271 2 9 0 -2.021071 10.794858 2.824873 3 9 0 2.455989 9.486234 0.047726 4 8 0 1.048787 8.394540 4.499215 5 7 0 1.085118 11.153075 5.099842 6 7 0 2.101564 10.866817 5.939421 7 7 0 2.715627 12.471304 4.466382 8 7 0 -0.528668 7.361643 6.475027 9 7 0 3.815393 4.272257 11.916712 10 6 0 3.051871 11.684246 5.520931 11 6 0 1.469592 12.101867 4.227244 12 6 0 -0.145202 10.402455 5.142131 13 6 0 -0.085434 9.167048 4.200850 14 6 0 -1.387759 8.319441 4.369447 15 6 0 -1.374625 7.097061 3.444432 16 6 0 -1.518758 7.871979 5.797059 17 6 0 -2.201518 7.295681 8.059294 18 6 0 -0.887687 7.036533 7.763088 19 6 0 3.017364 4.743817 11.213991 20 6 0 0.112754 6.453842 8.663788 21 6 0 -0.089411 6.421186 10.051805 22 6 0 0.857884 5.858314 10.892273 23 6 0 2.035996 5.322367 10.351027 24 6 0 2.253863 5.357364 8.966507 25 6 0 1.297109 5.919497 8.134989 26 6 0 0.058479 9.646033 2.765251 27 6 0 1.199044 9.328119 2.028188 28 6 0 1.343964 9.807264 0.734070 29 6 0 0.385394 10.606018 0.126384 30 6 0 -0.757886 10.929727 0.851248 31 6 0 -0.900403 10.449184 2.143916 32 1 0 4.021029 11.717434 5.999932 33 1 0 0.817839 12.487718 3.456401 34 1 0 0.858014 7.949090 5.349002 35 1 0 -2.243733 8.952921 4.122447 36 1 0 -2.739553 7.102780 8.976849 37 1 0 -0.985829 6.855561 10.483147 38 1 0 0.698090 5.838280 11.965384 39 1 0 3.166936 4.942222 8.552165 40 1 0 1.457216 5.942139 7.062412 41 1 0 1.969906 8.712413 2.474860 42 1 0 0.533508 10.963853 -0.886773 43 1 0 -1.539963 11.550725 0.427232 44 1 0 -0.972766 11.058210 4.869078 45 1 0 -0.281770 10.076405 6.174458 46 1 0 -0.494579 6.482813 3.647955 47 1 0 -2.270162 6.489650 3.598495 48 1 0 -1.345000 7.410130 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411586 3.866809 5.493771 2.823400 0.000000 6 N 5.907174 5.167370 6.061659 3.048719 1.349074 7 N 7.601617 5.285956 5.338781 4.404480 2.190333 8 N 2.553900 5.228562 7.398126 2.731130 4.344007 9 N 9.345495 12.620229 13.034814 8.925614 10.063288 10 C 7.189297 5.813302 5.928094 3.984773 2.080283 11 C 6.561162 3.982417 5.028209 3.741032 1.345160 12 C 4.052716 3.007084 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474405 14 C 2.853564 2.985714 5.900261 2.441154 3.831198 15 C 3.744763 3.804662 5.649723 2.944307 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246395 17 C 1.715255 6.298887 9.522401 4.944304 5.868546 18 C 2.542001 6.308370 8.758311 4.030754 5.284956 19 C 8.184974 11.505574 12.144593 7.892483 9.066145 20 C 3.980358 7.582253 9.429883 4.688938 5.977457 21 C 4.701045 8.665383 10.768249 6.001739 6.949261 22 C 6.075625 9.886394 11.546426 6.880412 7.851012 23 C 6.760274 10.151402 11.120801 6.682555 7.904194 24 C 6.290456 9.249923 9.830213 5.534739 7.064512 25 C 4.973136 7.935793 8.914508 4.405264 6.053710 26 C 5.253768 2.376527 3.627470 2.356603 2.962343 27 C 6.423371 3.627006 2.350987 2.645774 3.574703 28 C 7.601943 4.082922 1.345633 4.032274 4.575824 29 C 7.846448 3.620577 2.355305 4.944934 5.052145 30 C 6.923785 2.347130 3.613629 4.795718 4.636496 31 C 5.591259 1.356130 4.072672 3.683523 3.629773 32 H 7.980752 6.887606 6.546477 4.704041 3.122217 33 H 6.737341 3.365117 4.828199 4.230237 2.133918 34 H 4.084738 4.770613 5.746292 0.978242 3.221673 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787060 37 H 4.427396 8.674039 11.298875 6.505041 7.192873 38 H 6.777671 10.747579 12.586833 7.899439 8.690944 39 H 7.115922 9.693846 9.668453 5.729874 7.404539 40 H 4.910864 7.321483 7.922373 3.570863 5.580681 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885291 4.508963 2.598573 5.989637 6.014951 43 H 7.364751 2.559586 4.513732 5.765777 5.374240 44 H 4.113824 2.312374 6.121511 3.364315 2.072954 45 H 3.469335 3.842013 6.736503 2.721303 2.045092 46 H 4.222531 4.647728 5.539678 2.600253 5.139529 47 H 3.519086 4.381250 6.627517 3.931326 5.937969 48 H 4.645649 3.477942 4.927405 3.334119 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414888 6.377204 0.000000 9 N 9.063853 11.132891 7.617552 0.000000 10 C 1.321517 1.358158 5.693457 9.819703 0.000000 11 C 2.203699 1.321466 5.613849 11.222009 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270292 4.339880 2.937315 9.935288 4.233389 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830595 3.157555 10.329342 6.704325 16 C 4.700644 6.391752 1.303979 8.880389 5.958210 17 C 5.980250 7.992147 2.304925 7.760410 7.300746 18 C 5.189649 7.306769 1.376115 6.856586 6.492197 19 C 8.133320 10.263300 6.471873 1.163200 8.976730 20 C 5.554448 7.784794 2.454832 5.389838 6.772968 21 C 6.440163 8.698799 3.724345 4.831487 7.622091 22 C 7.152802 9.406111 4.867708 3.508833 8.222310 23 C 7.085724 9.284301 5.075384 2.592364 8.052040 24 C 6.288125 8.430451 4.238760 3.509920 7.248328 25 C 5.472078 7.641796 2.858098 4.832864 6.568472 26 C 3.967350 4.235144 4.396091 11.257935 4.550657 27 C 4.298823 4.257279 5.160077 11.410080 4.602559 28 C 5.365845 4.786306 6.515090 12.719895 5.417937 29 C 6.066684 5.267339 7.187958 13.816412 6.113412 30 C 5.836945 5.245088 6.664132 13.699682 6.073671 31 C 4.857169 4.749578 5.331943 12.486020 5.343227 32 H 2.100370 2.150389 6.316516 9.512162 1.081578 33 H 3.231201 2.149868 6.099330 12.167826 3.146228 34 H 3.226165 4.967914 1.880402 8.087027 4.335200 35 H 5.083896 6.090366 3.317868 10.925758 6.120401 36 H 6.843271 8.883938 3.348751 7.721526 8.153147 37 H 6.802030 9.024345 4.065727 5.637402 8.015161 38 H 7.972964 10.212859 5.828344 3.488892 9.013689 39 H 6.562185 8.578134 4.881146 3.491350 7.393004 40 H 5.092028 7.138135 2.510727 5.649224 6.155558 41 H 4.081909 4.318741 4.905995 10.595725 4.391012 42 H 7.004652 5.974138 8.264396 14.814772 6.922412 43 H 6.641738 5.939044 7.426100 14.617253 6.859194 44 H 3.260947 3.970295 4.054738 10.892418 4.124868 45 H 2.521958 4.199696 2.742486 9.135007 3.758379 46 H 5.586615 6.843775 2.960716 9.583045 6.568123 47 H 6.614493 7.835273 3.473847 10.542464 7.681381 48 H 6.030960 6.810603 4.158691 11.273450 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731842 4.781989 3.914749 4.692564 18 C 6.611851 4.330142 4.227557 3.662338 4.346442 19 C 10.264070 8.881975 8.853048 8.890330 9.230025 20 C 7.309181 5.297184 5.226718 4.916641 5.465135 21 C 8.284090 6.321274 6.463238 6.130111 6.765054 22 C 9.153074 7.397265 7.524141 7.324432 7.873304 23 C 9.153314 7.595888 7.556898 7.515573 7.904614 24 C 8.280340 6.770104 6.534331 6.570256 6.832699 25 C 7.315868 5.579818 5.285401 5.210331 5.525047 26 C 3.187442 2.502642 1.520224 2.534738 3.002054 27 C 3.550031 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699148 29 C 4.497788 5.047840 4.346676 5.135766 5.140028 30 C 4.211047 4.366358 3.844355 4.425841 4.668437 31 C 3.562091 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592407 7.549272 33 H 1.080677 2.849115 3.520931 4.803421 5.819469 34 H 4.344874 2.658616 1.921397 2.477939 3.055816 35 H 4.869869 2.746769 2.170312 1.093160 2.158535 36 H 8.078770 5.685383 5.840866 4.953358 5.698306 37 H 8.525793 6.466340 6.754327 6.299350 7.053580 38 H 9.985317 8.252249 8.484255 8.258642 8.859305 39 H 8.535013 7.239664 6.881933 7.045990 7.166452 40 H 6.780899 5.113672 4.579120 4.582303 4.737399 41 H 3.848319 3.800560 2.722160 3.875281 3.838661 42 H 5.322077 6.092906 5.430977 6.189672 6.111661 43 H 4.878655 5.049174 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814730 4.228689 45 H 3.310802 1.091172 2.181881 2.751036 4.186151 46 H 5.980577 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869412 7.215876 6.518810 10.425981 7.312502 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713494 32 H 6.746696 7.906514 7.008213 8.764992 7.076450 33 H 5.678328 7.567060 7.153446 11.179719 8.001355 34 H 2.419864 4.139247 3.115773 7.023864 3.712006 35 H 2.120932 4.271650 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747119 2.727838 4.584665 2.162944 38 H 6.862840 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673396 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830650 10.570263 43 H 6.509122 8.763073 8.638182 13.544645 9.826014 44 H 3.363231 5.083694 4.955444 9.800542 6.064519 45 H 2.555790 3.869169 3.483059 8.044729 4.413092 46 H 2.756333 4.799407 4.170786 8.520724 5.052551 47 H 2.703540 4.533556 4.422008 9.434069 5.597925 48 H 3.435153 5.727326 5.397953 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952578 7.852895 6.652470 27 C 8.630690 9.525121 9.274491 8.063486 6.994379 28 C 10.016999 10.909609 10.633865 9.402263 8.360056 29 C 10.782033 11.775750 11.626899 10.449273 9.323758 30 C 10.267622 11.364512 11.379546 10.294625 9.076249 31 C 8.911632 10.035009 10.112536 9.078754 7.825605 32 H 7.833494 8.262552 7.985566 7.236984 6.752354 33 H 9.006956 9.962068 10.018085 9.124987 8.078392 34 H 5.034725 5.924457 5.771272 4.663881 3.474734 35 H 6.797652 8.063942 8.384045 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179279 8.957417 8.575010 7.312898 6.347449 42 H 11.860706 12.842028 12.663807 11.466450 10.364402 43 H 11.002213 12.151967 12.249965 11.210266 9.958375 44 H 7.010205 8.165113 8.485536 7.726559 6.498068 45 H 5.332115 6.430309 6.739187 6.041053 4.859673 46 H 6.416950 7.395897 7.258210 6.091597 4.864252 47 H 6.812164 7.961310 8.093346 7.110867 5.799162 48 H 7.819361 8.911871 8.890893 7.766408 6.490080 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518665 5.426525 6.208440 6.996546 7.068767 33 H 3.021504 3.488291 3.856517 3.849262 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271937 8.291476 9.588156 10.018418 9.197713 37 H 8.273042 9.075987 10.449162 11.099942 10.460605 38 H 9.977501 10.544088 11.929476 12.766794 12.311244 39 H 8.079401 8.103763 9.386931 10.526602 10.514684 40 H 5.843021 6.072473 7.416194 8.426687 8.268088 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954010 4.025622 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330315 3.686159 4.787790 5.493326 5.259843 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665377 3.207376 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379484 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962740 4.917590 0.000000 35 H 2.820979 7.100333 4.723518 3.483238 0.000000 36 H 7.827507 8.709910 8.492817 5.178803 5.218628 37 H 9.080980 8.294917 9.184202 5.563722 6.814671 38 H 10.967081 9.010715 10.799637 6.946769 8.936832 39 H 9.377395 7.290189 9.403168 4.963127 8.061231 40 H 7.075552 6.407498 7.500448 2.706044 5.604037 41 H 3.371138 5.065905 4.067383 3.174848 4.530688 42 H 3.392059 7.756120 4.611526 6.933902 6.070354 43 H 2.137623 7.874479 3.951335 6.553311 4.571487 44 H 2.793323 5.162499 2.691731 3.639878 2.570030 45 H 4.094745 4.608418 3.796235 2.550677 3.053238 46 H 4.261329 7.302312 6.149635 2.621647 3.063677 47 H 4.435082 8.525005 6.747796 3.870365 2.518517 48 H 3.081857 7.766880 5.619695 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324994 0.000000 38 H 4.727334 2.463224 0.000000 39 H 6.303568 4.963367 4.306759 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735956 9.997410 7.251267 5.383578 42 H 11.086562 12.184479 13.837505 11.501676 9.447773 43 H 9.711807 11.111843 13.067895 11.482237 9.190481 44 H 5.969987 7.012860 8.966437 8.252731 6.073690 45 H 4.768285 5.425342 7.242697 6.626228 4.572165 46 H 5.815615 6.862952 8.427188 6.311211 3.969930 47 H 5.433502 7.012976 8.901665 7.516344 5.117797 48 H 6.732507 8.112565 9.909022 8.020452 5.636357 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950427 4.504917 0.000000 45 H 4.540654 7.163325 6.065252 1.773537 0.000000 46 H 3.524337 6.457588 6.095049 4.759628 4.398000 47 H 4.917459 6.927964 6.017024 4.916234 4.842943 48 H 3.562376 5.190800 4.589622 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948935256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404992498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000022 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2427 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2837 2431. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000191 -0.000003150 -0.000002009 2 9 -0.000000471 -0.000001513 -0.000000880 3 9 0.000002250 0.000002956 0.000001413 4 8 0.000000646 0.000000814 0.000000355 5 7 -0.000002124 0.000000662 0.000000939 6 7 -0.000002276 0.000001396 0.000001510 7 7 -0.000002859 0.000002219 0.000002251 8 7 0.000000470 -0.000000944 -0.000000737 9 7 -0.000000017 0.000001730 0.000001097 10 6 -0.000002774 0.000002446 0.000002101 11 6 -0.000002363 0.000001334 0.000001400 12 6 -0.000001496 -0.000000371 0.000000127 13 6 0.000000202 -0.000000117 -0.000000089 14 6 0.000000778 -0.000001296 -0.000001006 15 6 0.000002402 -0.000001051 -0.000001257 16 6 0.000000333 -0.000001662 -0.000001212 17 6 -0.000000479 -0.000002758 -0.000001715 18 6 -0.000000026 -0.000001522 -0.000000982 19 6 0.000000142 0.000001078 0.000000874 20 6 -0.000000028 -0.000000864 -0.000000520 21 6 -0.000000801 -0.000001251 -0.000000685 22 6 -0.000000837 -0.000000635 -0.000000226 23 6 -0.000000068 0.000000513 0.000000297 24 6 0.000000767 0.000000961 0.000000367 25 6 0.000000715 0.000000252 -0.000000011 26 6 0.000000545 0.000000311 0.000000079 27 6 0.000001296 0.000001466 0.000000630 28 6 0.000001578 0.000001849 0.000000841 29 6 0.000001233 0.000001133 0.000000463 30 6 0.000000563 -0.000000010 -0.000000153 31 6 0.000000197 -0.000000398 -0.000000317 32 1 -0.000003117 0.000003091 0.000002755 33 1 -0.000002326 0.000000822 0.000001073 34 1 0.000000558 0.000000470 0.000000202 35 1 0.000000386 -0.000001982 -0.000001397 36 1 -0.000000758 -0.000003409 -0.000002052 37 1 -0.000001404 -0.000002167 -0.000001099 38 1 -0.000001371 -0.000001008 -0.000000322 39 1 0.000001365 0.000001815 0.000000888 40 1 0.000001328 0.000000650 0.000000112 41 1 0.000001541 0.000002032 0.000000978 42 1 0.000001501 0.000001469 0.000000617 43 1 0.000000238 -0.000000606 -0.000000450 44 1 -0.000001873 -0.000001025 -0.000000248 45 1 -0.000001758 -0.000000652 -0.000000014 46 1 0.000002818 -0.000000359 -0.000000884 47 1 0.000002837 -0.000001886 -0.000001914 48 1 0.000002727 -0.000000836 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000022 Search for a local minimum. Step number 83 out of a maximum of 270 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 83 DE= -5.73D-11 DEPred=-3.24D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00254 0.00303 0.00338 0.00462 0.00692 Eigenvalues --- 0.00870 0.00971 0.01491 0.01584 0.01652 Eigenvalues --- 0.01817 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02154 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02279 0.02305 0.02457 Eigenvalues --- 0.02491 0.02572 0.03241 0.03565 0.04587 Eigenvalues --- 0.04806 0.04878 0.05150 0.05532 0.05556 Eigenvalues --- 0.05641 0.06034 0.06654 0.06682 0.07243 Eigenvalues --- 0.07647 0.08444 0.08469 0.09445 0.12547 Eigenvalues --- 0.15133 0.15666 0.15808 0.15898 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16013 Eigenvalues --- 0.16033 0.16092 0.16130 0.16989 0.18089 Eigenvalues --- 0.19320 0.20213 0.20837 0.22007 0.22149 Eigenvalues --- 0.22720 0.22981 0.23462 0.23660 0.23970 Eigenvalues --- 0.24391 0.24713 0.24930 0.24958 0.25030 Eigenvalues --- 0.25117 0.25743 0.25780 0.25921 0.27285 Eigenvalues --- 0.28358 0.29381 0.30195 0.30407 0.30787 Eigenvalues --- 0.32646 0.33586 0.34391 0.34476 0.34538 Eigenvalues --- 0.34667 0.34711 0.34965 0.35141 0.35306 Eigenvalues --- 0.35361 0.35390 0.35398 0.35435 0.35470 Eigenvalues --- 0.35792 0.35919 0.36052 0.36568 0.37380 Eigenvalues --- 0.40295 0.41204 0.42025 0.42308 0.42498 Eigenvalues --- 0.43147 0.43779 0.45375 0.46058 0.46498 Eigenvalues --- 0.46635 0.46949 0.47099 0.47255 0.47502 Eigenvalues --- 0.47979 0.48115 0.49269 0.49805 0.52214 Eigenvalues --- 0.52797 0.54133 0.54414 0.55962 0.59407 Eigenvalues --- 0.63972 0.67732 1.26042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.10365029D-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= 2.53563203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 -0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 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2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 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D30 0.93567 0.00000 0.00000 0.00001 0.00001 0.93567 D31 3.05858 0.00000 0.00000 0.00001 0.00001 3.05859 D32 -1.11153 0.00000 0.00000 0.00001 0.00001 -1.11152 D33 3.05788 0.00000 0.00000 0.00000 0.00000 3.05789 D34 -1.10239 0.00000 0.00000 0.00000 0.00000 -1.10238 D35 1.01069 0.00000 0.00000 0.00000 0.00000 1.01069 D36 -1.12690 0.00000 0.00000 0.00000 0.00000 -1.12689 D37 0.99602 0.00000 0.00000 0.00000 0.00000 0.99602 D38 3.10909 0.00000 0.00000 0.00000 0.00000 3.10910 D39 -1.03738 -0.00000 0.00000 0.00000 0.00000 -1.03738 D40 1.08202 0.00000 0.00000 0.00000 0.00000 1.08202 D41 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D42 3.13067 -0.00000 0.00000 0.00000 0.00000 3.13067 D43 -1.03311 0.00000 0.00000 0.00000 0.00000 -1.03311 D44 1.03288 -0.00000 0.00000 0.00000 0.00000 1.03288 D45 1.03474 0.00000 0.00000 0.00000 0.00000 1.03474 D46 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12903 D47 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D48 -0.03595 -0.00000 0.00000 -0.00000 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0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 -0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.964176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980903 6.702271 2 9 0 -2.021072 10.794852 2.824871 3 9 0 2.455999 9.486246 0.047733 4 8 0 1.048789 8.394539 4.499217 5 7 0 1.085113 11.153079 5.099840 6 7 0 2.101567 10.866820 5.939410 7 7 0 2.715608 12.471324 4.466380 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815388 4.272246 11.916711 10 6 0 3.051865 11.684259 5.520919 11 6 0 1.469575 12.101881 4.227247 12 6 0 -0.145203 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319436 4.369446 15 6 0 -1.374618 7.097056 3.444432 16 6 0 -1.518756 7.871976 5.797058 17 6 0 -2.201516 7.295683 8.059295 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017360 4.743807 11.213990 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089399 6.421211 10.051807 22 6 0 0.857895 5.858336 10.892275 23 6 0 2.035992 5.322360 10.351027 24 6 0 2.253847 5.357330 8.966503 25 6 0 1.297095 5.919466 8.134986 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199050 9.328123 2.028192 28 6 0 1.343971 9.807271 0.734075 29 6 0 0.385400 10.606022 0.126388 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900401 10.449182 2.143917 32 1 0 4.021026 11.717449 5.999914 33 1 0 0.817813 12.487733 3.456412 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952915 4.122444 36 1 0 -2.739550 7.102783 8.976851 37 1 0 -0.985805 6.855609 10.483150 38 1 0 0.698112 5.838322 11.965388 39 1 0 3.166909 4.942167 8.552160 40 1 0 1.457191 5.942089 7.062407 41 1 0 1.969912 8.712420 2.474865 42 1 0 0.533515 10.963859 -0.886769 43 1 0 -1.539961 11.550723 0.427232 44 1 0 -0.972771 11.058203 4.869080 45 1 0 -0.281768 10.076402 6.174460 46 1 0 -0.494572 6.482810 3.647959 47 1 0 -2.270155 6.489645 3.598491 48 1 0 -1.344989 7.410125 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241342 4.794557 0.000000 5 N 5.411582 3.866806 5.493764 2.823404 0.000000 6 N 5.907176 5.167367 6.061639 3.048717 1.349074 7 N 7.601612 5.285948 5.338776 4.404491 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344012 9 N 9.345495 12.620229 13.034814 8.925614 10.063299 10 C 7.189298 5.813296 5.928076 3.984777 2.080283 11 C 6.561154 3.982410 5.028212 3.741044 1.345160 12 C 4.052710 3.007085 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900263 2.441154 3.831199 15 C 3.744767 3.804662 5.649727 2.944305 5.024138 16 C 1.735872 4.198740 7.173513 2.923996 4.246396 17 C 1.715255 6.298884 9.522402 4.944302 5.868544 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505574 12.144593 7.892483 9.066155 20 C 3.980358 7.582252 9.429883 4.688937 5.977462 21 C 4.701046 8.665374 10.768240 6.001729 6.949247 22 C 6.075625 9.886387 11.546418 6.880404 7.851002 23 C 6.760273 10.151401 11.120801 6.682554 7.904202 24 C 6.290454 9.249930 9.830222 5.534749 7.064540 25 C 4.973134 7.935800 8.914518 4.405276 6.053738 26 C 5.253767 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645774 3.574698 28 C 7.601943 4.082922 1.345633 4.032274 4.575818 29 C 7.846447 3.620577 2.355305 4.944934 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629768 32 H 7.980755 6.887600 6.546453 4.704043 3.122217 33 H 6.737328 3.365109 4.828216 4.230252 2.133918 34 H 4.084737 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210716 10.602064 6.005776 6.787057 37 H 4.427398 8.674021 11.298858 6.505024 7.192842 38 H 6.777672 10.747567 12.586819 7.899426 8.690924 39 H 7.115920 9.693859 9.668471 5.729891 7.404581 40 H 4.910861 7.321497 7.922393 3.570889 5.580728 41 H 6.562428 4.515194 2.593464 2.246668 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364748 2.559586 4.513732 5.765777 5.374234 44 H 4.113812 2.312375 6.121512 3.364315 2.072953 45 H 3.469332 3.842016 6.736500 2.721302 2.045092 46 H 4.222534 4.647729 5.539686 2.600252 5.139531 47 H 3.519093 4.381248 6.627521 3.931325 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063869 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819728 0.000000 11 C 2.203699 1.321466 5.613856 11.222026 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465220 13 C 3.270288 4.339883 2.937315 9.935288 4.233388 14 C 4.596665 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830599 3.157552 10.329338 6.704325 16 C 4.700648 6.391756 1.303979 8.880389 5.958216 17 C 5.980255 7.992147 2.304926 7.760410 7.300751 18 C 5.189657 7.306776 1.376115 6.856585 6.492207 19 C 8.133336 10.263323 6.471872 1.163200 8.976754 20 C 5.554459 7.784806 2.454832 5.389838 6.772982 21 C 6.440154 8.698789 3.724342 4.831487 7.622084 22 C 7.152797 9.406106 4.867706 3.508833 8.222308 23 C 7.085739 9.284322 5.075384 2.592364 8.052062 24 C 6.288160 8.430494 4.238761 3.509920 7.248373 25 C 5.472115 7.641838 2.858100 4.832864 6.568516 26 C 3.967341 4.235142 4.396091 11.257935 4.550649 27 C 4.298808 4.257278 5.160078 11.410080 4.602547 28 C 5.365828 4.786300 6.515091 12.719896 5.417921 29 C 6.066669 5.267329 7.187959 13.816412 6.113395 30 C 5.836933 5.245077 6.664132 13.699682 6.073657 31 C 4.857160 4.749570 5.331943 12.486021 5.343217 32 H 2.100370 2.150389 6.316528 9.512193 1.081578 33 H 3.231201 2.149868 6.099335 12.167841 3.146228 34 H 3.226169 4.967927 1.880402 8.087027 4.335209 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843276 8.883936 3.348751 7.721524 8.153151 37 H 6.802003 9.024314 4.065722 5.637403 8.015134 38 H 7.972947 10.212841 5.828341 3.488893 9.013673 39 H 6.562236 8.578198 4.881149 3.491349 7.393069 40 H 5.092084 7.138199 2.510731 5.649224 6.155622 41 H 4.081893 4.318745 4.905997 10.595725 4.391002 42 H 7.004636 5.974126 8.264396 14.814772 6.922394 43 H 6.641728 5.939031 7.426099 14.617254 6.859180 44 H 3.260949 3.970292 4.054735 10.892418 4.124868 45 H 2.521962 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843783 2.960712 9.583037 6.568126 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030953 6.810604 4.158688 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611853 4.330139 4.227556 3.662337 4.346441 19 C 10.264086 8.881977 8.853048 8.890329 9.230020 20 C 7.309188 5.297182 5.226717 4.916640 5.465133 21 C 8.284076 6.321258 6.463227 6.130108 6.765054 22 C 9.153065 7.397252 7.524133 7.324429 7.873303 23 C 9.153328 7.595889 7.556898 7.515572 7.904610 24 C 8.280374 6.770119 6.534339 6.570257 6.832692 25 C 7.315902 5.579835 5.285410 5.210333 5.525039 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550036 3.557784 2.529089 3.631871 3.688789 28 C 4.181299 4.690720 3.804158 4.784549 4.699151 29 C 4.497785 5.047839 4.346676 5.135767 5.140031 30 C 4.211042 4.366357 3.844356 4.425841 4.668439 31 C 3.562087 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803422 5.819475 34 H 4.344886 2.658617 1.921397 2.477939 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685377 5.840864 4.953359 5.698309 37 H 8.525760 6.466311 6.754309 6.299344 7.053582 38 H 9.985296 8.252229 8.484242 8.258638 8.859306 39 H 8.535064 7.239689 6.881948 7.045993 7.166443 40 H 6.780953 5.113703 4.579141 4.582308 4.737387 41 H 3.848328 3.800558 2.722160 3.875283 3.838664 42 H 5.322073 6.092905 5.430977 6.189673 6.111664 43 H 4.878646 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032465 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148158 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525327 12.815135 9.497482 30 C 5.864281 8.200383 7.933935 12.645333 9.045846 31 C 4.513291 6.828555 6.574300 11.409048 7.713493 32 H 6.746703 7.906523 7.008225 8.765022 7.076469 33 H 5.678327 7.567051 7.153445 11.179732 8.001359 34 H 2.419864 4.139246 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747124 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882342 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763070 8.638180 13.544645 9.826013 44 H 3.363226 5.083684 4.955437 9.800542 6.064515 45 H 2.555791 3.869165 3.483057 8.044729 4.413090 46 H 2.756332 4.799408 4.170784 8.520717 5.052547 47 H 2.703542 4.533562 4.422010 9.434065 5.597926 48 H 3.435153 5.727329 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969643 9.001899 8.952578 7.852904 6.652480 27 C 8.630680 9.525113 9.274491 8.063495 6.994390 28 C 10.016990 10.909600 10.633865 9.402272 8.360066 29 C 10.782024 11.775742 11.626899 10.449282 9.323767 30 C 10.267612 11.364504 11.379546 10.294633 9.076258 31 C 8.911622 10.035001 10.112535 9.078762 7.825613 32 H 7.833491 8.262554 7.985594 7.237035 6.752403 33 H 9.006940 9.962057 10.018096 9.125017 8.078422 34 H 5.034716 5.924450 5.771271 4.663889 3.474745 35 H 6.797649 8.063940 8.384045 7.524716 6.151403 36 H 2.939962 4.261351 5.278643 5.289682 4.289928 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957409 8.575010 7.312907 6.347460 42 H 11.860697 12.842020 12.663807 11.466459 10.364411 43 H 11.002203 12.151959 12.249965 11.210274 9.958383 44 H 7.010186 8.165099 8.485534 7.726571 6.498080 45 H 5.332097 6.430295 6.739187 6.041067 4.859690 46 H 6.416949 7.395895 7.258204 6.091587 4.864241 47 H 6.812171 7.961315 8.093343 7.110857 5.799152 48 H 7.819360 8.911869 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426509 6.208419 6.996525 7.068750 33 H 3.021514 3.488307 3.856531 3.849270 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273024 9.075970 10.449145 11.099925 10.460588 38 H 9.977488 10.544075 11.929463 12.766780 12.311231 39 H 8.079416 8.103780 9.386948 10.526618 10.514699 40 H 5.843040 6.072494 7.416214 8.426706 8.268105 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954012 4.025624 45 H 3.453068 4.465902 5.684474 6.107764 5.412154 46 H 3.330318 3.686165 4.787797 5.493331 5.259847 47 H 4.009939 4.749545 5.680970 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962749 4.917603 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827505 8.709919 8.492806 5.178802 5.218629 37 H 9.080962 8.294893 9.184166 5.563707 6.814665 38 H 10.967068 9.010703 10.799614 6.946758 8.936829 39 H 9.377410 7.290263 9.403216 4.963142 8.061236 40 H 7.075569 6.407568 7.500497 2.706069 5.604042 41 H 3.371138 5.065890 4.067402 3.174848 4.530689 42 H 3.392059 7.756097 4.611533 6.933902 6.070354 43 H 2.137623 7.874462 3.951331 6.553312 4.571486 44 H 2.793325 5.162500 2.691724 3.639877 2.570028 45 H 4.094747 4.608420 3.796232 2.550676 3.053243 46 H 4.261332 7.302313 6.149646 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766874 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325007 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303562 4.963367 4.306760 0.000000 40 H 4.756569 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735940 9.997397 7.251285 5.383601 42 H 11.086562 12.184462 13.837491 11.501692 9.447791 43 H 9.711805 11.111826 13.067882 11.482251 9.190497 44 H 5.969978 7.012828 8.966415 8.252753 6.073716 45 H 4.768280 5.425310 7.242675 6.626251 4.572195 46 H 5.815616 6.862954 8.427188 6.311198 3.969914 47 H 5.433509 7.012989 8.901674 7.516328 5.117777 48 H 6.732510 8.112566 9.909021 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504919 0.000000 45 H 4.540651 7.163324 6.065253 1.773537 0.000000 46 H 3.524343 6.457594 6.095052 4.759626 4.398000 47 H 4.917462 6.927966 6.017024 4.916231 4.842946 48 H 3.562377 5.190803 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948069187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404126348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000325 -0.000003132 -0.000001991 2 9 -0.000000468 -0.000001511 -0.000000884 3 9 0.000002279 0.000002944 0.000001398 4 8 0.000000673 0.000000794 0.000000447 5 7 -0.000002000 0.000000712 0.000001071 6 7 -0.000002426 0.000001505 0.000001376 7 7 -0.000002762 0.000002352 0.000002122 8 7 0.000000411 -0.000000954 -0.000000715 9 7 0.000000037 0.000001697 0.000001140 10 6 -0.000002805 0.000002276 0.000002285 11 6 -0.000002570 0.000001122 0.000001369 12 6 -0.000001366 -0.000000264 0.000000117 13 6 0.000000088 -0.000000094 -0.000000132 14 6 0.000000811 -0.000001218 -0.000001088 15 6 0.000002389 -0.000001109 -0.000001289 16 6 0.000000473 -0.000001750 -0.000001142 17 6 -0.000000365 -0.000002758 -0.000001699 18 6 0.000000001 -0.000001526 -0.000001052 19 6 -0.000000101 0.000001221 0.000000685 20 6 -0.000000040 -0.000000837 -0.000000597 21 6 -0.000000789 -0.000001325 -0.000000660 22 6 -0.000000782 -0.000000664 -0.000000246 23 6 0.000000074 0.000000444 0.000000320 24 6 0.000000753 0.000000956 0.000000511 25 6 0.000000728 0.000000313 0.000000024 26 6 0.000000575 0.000000301 0.000000043 27 6 0.000001200 0.000001453 0.000000724 28 6 0.000001597 0.000001840 0.000000837 29 6 0.000001224 0.000001141 0.000000445 30 6 0.000000493 -0.000000008 -0.000000086 31 6 0.000000272 -0.000000419 -0.000000316 32 1 -0.000003059 0.000003107 0.000002770 33 1 -0.000002300 0.000000856 0.000001069 34 1 0.000000584 0.000000494 0.000000135 35 1 0.000000388 -0.000001981 -0.000001376 36 1 -0.000000797 -0.000003383 -0.000002051 37 1 -0.000001423 -0.000002195 -0.000001091 38 1 -0.000001389 -0.000001022 -0.000000346 39 1 0.000001346 0.000001854 0.000000885 40 1 0.000001342 0.000000656 0.000000131 41 1 0.000001545 0.000002034 0.000000965 42 1 0.000001508 0.000001474 0.000000597 43 1 0.000000245 -0.000000602 -0.000000456 44 1 -0.000001868 -0.000001029 -0.000000214 45 1 -0.000001766 -0.000000697 -0.000000075 46 1 0.000002811 -0.000000350 -0.000000889 47 1 0.000002833 -0.000001883 -0.000001898 48 1 0.000002720 -0.000000836 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000027 Search for a local minimum. Step number 84 out of a maximum of 270 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 84 DE= 2.41D-11 DEPred=-5.96D-12 R=-4.04D+00 Trust test=-4.04D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00308 0.00444 0.00713 Eigenvalues --- 0.00870 0.00968 0.01488 0.01586 0.01653 Eigenvalues --- 0.01817 0.01911 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02154 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02230 Eigenvalues --- 0.02236 0.02243 0.02280 0.02305 0.02457 Eigenvalues --- 0.02491 0.02570 0.03240 0.03565 0.04587 Eigenvalues --- 0.04804 0.04877 0.05148 0.05533 0.05562 Eigenvalues --- 0.05641 0.06034 0.06651 0.06692 0.07294 Eigenvalues --- 0.07676 0.08447 0.08485 0.09445 0.12557 Eigenvalues --- 0.15154 0.15679 0.15808 0.15899 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16034 0.16091 0.16133 0.16995 0.18088 Eigenvalues --- 0.19340 0.20221 0.20827 0.22011 0.22147 Eigenvalues --- 0.22701 0.22981 0.23462 0.23658 0.23973 Eigenvalues --- 0.24394 0.24716 0.24932 0.24959 0.25029 Eigenvalues --- 0.25117 0.25746 0.25785 0.25917 0.27298 Eigenvalues --- 0.28357 0.29401 0.30198 0.30432 0.30790 Eigenvalues --- 0.32680 0.33586 0.34399 0.34478 0.34543 Eigenvalues --- 0.34668 0.34717 0.34965 0.35153 0.35307 Eigenvalues --- 0.35362 0.35390 0.35398 0.35434 0.35470 Eigenvalues --- 0.35798 0.35919 0.36057 0.36565 0.37382 Eigenvalues --- 0.40281 0.41229 0.42092 0.42307 0.42493 Eigenvalues --- 0.43146 0.43761 0.45375 0.46091 0.46488 Eigenvalues --- 0.46639 0.46954 0.47145 0.47246 0.47522 Eigenvalues --- 0.47970 0.48132 0.49290 0.49877 0.52212 Eigenvalues --- 0.52820 0.54132 0.54411 0.55977 0.59434 Eigenvalues --- 0.64044 0.67760 1.26060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.32773819D-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= 2.57475300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 -0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66867 -0.00000 0.00000 -0.00001 -0.00001 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71805 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 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-0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 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=-5.992146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980898 6.702270 2 9 0 -2.021070 10.794860 2.824874 3 9 0 2.455987 9.486232 0.047724 4 8 0 1.048787 8.394540 4.499215 5 7 0 1.085119 11.153075 5.099841 6 7 0 2.101566 10.866817 5.939420 7 7 0 2.715629 12.471304 4.466381 8 7 0 -0.528668 7.361644 6.475028 9 7 0 3.815392 4.272258 11.916713 10 6 0 3.051873 11.684245 5.520929 11 6 0 1.469594 12.101867 4.227243 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387759 8.319442 4.369448 15 6 0 -1.374625 7.097062 3.444433 16 6 0 -1.518757 7.871980 5.797059 17 6 0 -2.201519 7.295677 8.059293 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017364 4.743818 11.213992 20 6 0 0.112754 6.453842 8.663788 21 6 0 -0.089413 6.421183 10.051805 22 6 0 0.857882 5.858311 10.892273 23 6 0 2.035995 5.322368 10.351028 24 6 0 2.253865 5.357367 8.966508 25 6 0 1.297110 5.919499 8.134990 26 6 0 0.058479 9.646033 2.765251 27 6 0 1.199044 9.328118 2.028188 28 6 0 1.343962 9.807263 0.734069 29 6 0 0.385393 10.606017 0.126384 30 6 0 -0.757887 10.929728 0.851248 31 6 0 -0.900403 10.449185 2.143916 32 1 0 4.021031 11.717432 5.999930 33 1 0 0.817840 12.487718 3.456400 34 1 0 0.858014 7.949091 5.349002 35 1 0 -2.243733 8.952923 4.122448 36 1 0 -2.739555 7.102775 8.976847 37 1 0 -0.985832 6.855556 10.483146 38 1 0 0.698087 5.838275 11.965384 39 1 0 3.166938 4.942228 8.552167 40 1 0 1.457218 5.942143 7.062413 41 1 0 1.969905 8.712412 2.474859 42 1 0 0.533506 10.963852 -0.886774 43 1 0 -1.539964 11.550726 0.427232 44 1 0 -0.972765 11.058211 4.869079 45 1 0 -0.281768 10.076406 6.174458 46 1 0 -0.494579 6.482814 3.647956 47 1 0 -2.270163 6.489652 3.598495 48 1 0 -1.345000 7.410131 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889059 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624299 4.241341 4.794557 0.000000 5 N 5.411589 3.866809 5.493772 2.823400 0.000000 6 N 5.907177 5.167370 6.061659 3.048719 1.349074 7 N 7.601620 5.285956 5.338782 4.404479 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344007 9 N 9.345495 12.620228 13.034815 8.925614 10.063288 10 C 7.189301 5.813302 5.928095 3.984773 2.080283 11 C 6.561165 3.982417 5.028210 3.741032 1.345160 12 C 4.052719 3.007084 5.792981 2.422948 1.441841 13 C 4.016831 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900261 2.441155 3.831198 15 C 3.744762 3.804662 5.649721 2.944307 5.024138 16 C 1.735873 4.198742 7.173511 2.923996 4.246396 17 C 1.715255 6.298888 9.522401 4.944304 5.868549 18 C 2.542001 6.308371 8.758312 4.030755 5.284957 19 C 8.184974 11.505574 12.144594 7.892483 9.066145 20 C 3.980358 7.582253 9.429883 4.688938 5.977459 21 C 4.701045 8.665384 10.768250 6.001740 6.949264 22 C 6.075625 9.886395 11.546427 6.880413 7.851014 23 C 6.760274 10.151401 11.120802 6.682555 7.904194 24 C 6.290456 9.249922 9.830213 5.534739 7.064511 25 C 4.973136 7.935792 8.914507 4.405264 6.053708 26 C 5.253769 2.376527 3.627470 2.356603 2.962343 27 C 6.423371 3.627006 2.350987 2.645774 3.574703 28 C 7.601943 4.082922 1.345633 4.032274 4.575825 29 C 7.846448 3.620577 2.355306 4.944934 5.052145 30 C 6.923786 2.347130 3.613629 4.795718 4.636496 31 C 5.591260 1.356130 4.072672 3.683523 3.629773 32 H 7.980755 6.887606 6.546478 4.704040 3.122217 33 H 6.737344 3.365116 4.828200 4.230237 2.133918 34 H 4.084738 4.770613 5.746292 0.978242 3.221673 35 H 2.857637 2.264069 6.243008 3.360719 4.108190 36 H 2.451636 7.210720 10.602064 6.005779 6.787064 37 H 4.427396 8.674040 11.298877 6.505043 7.192877 38 H 6.777671 10.747579 12.586835 7.899440 8.690947 39 H 7.115923 9.693844 9.668452 5.729873 7.404536 40 H 4.910865 7.321481 7.922371 3.570862 5.580677 41 H 6.562427 4.515194 2.593464 2.246668 3.691912 42 H 8.885291 4.508963 2.598573 5.989638 6.014952 43 H 7.364751 2.559586 4.513732 5.765777 5.374241 44 H 4.113826 2.312374 6.121512 3.364315 2.072954 45 H 3.469339 3.842013 6.736503 2.721302 2.045092 46 H 4.222530 4.647728 5.539677 2.600254 5.139529 47 H 3.519084 4.381250 6.627515 3.931326 5.937969 48 H 4.645648 3.477942 4.927403 3.334119 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414888 6.377204 0.000000 9 N 9.063853 11.132891 7.617552 0.000000 10 C 1.321517 1.358158 5.693457 9.819703 0.000000 11 C 2.203699 1.321466 5.613849 11.222009 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270291 4.339880 2.937315 9.935288 4.233389 14 C 4.596664 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830595 3.157555 10.329343 6.704325 16 C 4.700644 6.391753 1.303979 8.880389 5.958211 17 C 5.980254 7.992150 2.304925 7.760410 7.300750 18 C 5.189651 7.306771 1.376115 6.856586 6.492199 19 C 8.133320 10.263300 6.471873 1.163200 8.976730 20 C 5.554449 7.784795 2.454832 5.389839 6.772969 21 C 6.440167 8.698803 3.724345 4.831487 7.622095 22 C 7.152805 9.406114 4.867708 3.508833 8.222313 23 C 7.085725 9.284302 5.075385 2.592364 8.052040 24 C 6.288123 8.430449 4.238760 3.509920 7.248325 25 C 5.472077 7.641795 2.858098 4.832864 6.568470 26 C 3.967350 4.235143 4.396090 11.257935 4.550657 27 C 4.298823 4.257280 5.160077 11.410080 4.602560 28 C 5.365845 4.786306 6.515090 12.719896 5.417938 29 C 6.066685 5.267340 7.187958 13.816413 6.113413 30 C 5.836945 5.245088 6.664132 13.699682 6.073672 31 C 4.857169 4.749578 5.331943 12.486020 5.343227 32 H 2.100370 2.150389 6.316515 9.512162 1.081578 33 H 3.231201 2.149868 6.099330 12.167826 3.146228 34 H 3.226165 4.967913 1.880402 8.087027 4.335200 35 H 5.083896 6.090366 3.317868 10.925758 6.120401 36 H 6.843275 8.883942 3.348751 7.721526 8.153151 37 H 6.802035 9.024350 4.065728 5.637402 8.015167 38 H 7.972968 10.212864 5.828344 3.488893 9.013693 39 H 6.562181 8.578130 4.881146 3.491350 7.393000 40 H 5.092024 7.138131 2.510727 5.649223 6.155553 41 H 4.081909 4.318741 4.905995 10.595726 4.391012 42 H 7.004653 5.974139 8.264396 14.814773 6.922413 43 H 6.641738 5.939044 7.426099 14.617253 6.859194 44 H 3.260947 3.970295 4.054738 10.892417 4.124868 45 H 2.521958 4.199696 2.742486 9.135006 3.758379 46 H 5.586614 6.843775 2.960716 9.583045 6.568123 47 H 6.614493 7.835272 3.473847 10.542465 7.681381 48 H 6.030959 6.810603 4.158691 11.273451 6.881581 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321441 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159688 4.731844 4.781990 3.914749 4.692562 18 C 6.611852 4.330143 4.227558 3.662338 4.346442 19 C 10.264070 8.881975 8.853048 8.890330 9.230026 20 C 7.309182 5.297184 5.226718 4.916641 5.465135 21 C 8.284093 6.321276 6.463239 6.130111 6.765053 22 C 9.153076 7.397266 7.524142 7.324432 7.873304 23 C 9.153315 7.595888 7.556898 7.515574 7.904615 24 C 8.280338 6.770103 6.534330 6.570256 6.832700 25 C 7.315867 5.579817 5.285400 5.210331 5.525047 26 C 3.187442 2.502643 1.520224 2.534737 3.002054 27 C 3.550032 3.557786 2.529089 3.631869 3.688785 28 C 4.181298 4.690722 3.804158 4.784547 4.699146 29 C 4.497789 5.047841 4.346676 5.135765 5.140027 30 C 4.211048 4.366358 3.844355 4.425840 4.668436 31 C 3.562091 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592406 7.549271 33 H 1.080677 2.849115 3.520931 4.803421 5.819469 34 H 4.344874 2.658616 1.921397 2.477939 3.055817 35 H 4.869869 2.746769 2.170312 1.093160 2.158535 36 H 8.078774 5.685386 5.840867 4.953358 5.698305 37 H 8.525798 6.466344 6.754329 6.299350 7.053579 38 H 9.985321 8.252251 8.484256 8.258643 8.859305 39 H 8.535009 7.239661 6.881932 7.045990 7.166454 40 H 6.780896 5.113670 4.579119 4.582304 4.737400 41 H 3.848320 3.800561 2.722160 3.875280 3.838660 42 H 5.322078 6.092907 5.430977 6.189671 6.111659 43 H 4.878655 5.049174 4.694440 5.099552 5.382003 44 H 2.732451 1.090612 2.193258 2.814731 4.228689 45 H 3.310802 1.091172 2.181881 2.751036 4.186151 46 H 5.980577 4.209302 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869412 7.215877 6.518811 10.425982 7.312502 28 C 6.129792 8.516889 7.878091 11.758721 8.697227 29 C 6.577029 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200385 7.933936 12.645333 9.045847 31 C 4.513292 6.828558 6.574302 11.409048 7.713494 32 H 6.746697 7.906518 7.008214 8.764992 7.076451 33 H 5.678328 7.567063 7.153447 11.179719 8.001356 34 H 2.419865 4.139247 3.115774 7.023864 3.712006 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747119 2.727839 4.584665 2.162944 38 H 6.862840 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026436 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509122 8.763073 8.638182 13.544645 9.826014 44 H 3.363231 5.083696 4.955444 9.800541 6.064519 45 H 2.555791 3.869173 3.483061 8.044729 4.413092 46 H 2.756333 4.799405 4.170785 8.520725 5.052551 47 H 2.703540 4.533554 4.422008 9.434070 5.597926 48 H 3.435153 5.727326 5.397953 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001909 8.952579 7.852895 6.652470 27 C 8.630691 9.525123 9.274492 8.063486 6.994379 28 C 10.017000 10.909610 10.633865 9.402262 8.360055 29 C 10.782034 11.775751 11.626900 10.449273 9.323757 30 C 10.267622 11.364513 11.379547 10.294624 9.076249 31 C 8.911633 10.035010 10.112536 9.078754 7.825604 32 H 7.833498 8.262556 7.985567 7.236981 6.752352 33 H 9.006959 9.962070 10.018086 9.124985 8.078391 34 H 5.034727 5.924459 5.771272 4.663880 3.474734 35 H 6.797652 8.063942 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179281 8.957418 8.575011 7.312897 6.347448 42 H 11.860707 12.842029 12.663808 11.466450 10.364401 43 H 11.002213 12.151968 12.249965 11.210265 9.958375 44 H 7.010206 8.165114 8.485535 7.726557 6.498066 45 H 5.332117 6.430311 6.739187 6.041051 4.859672 46 H 6.416949 7.395896 7.258211 6.091598 4.864252 47 H 6.812163 7.961310 8.093347 7.110869 5.799163 48 H 7.819360 8.911871 8.890893 7.766408 6.490080 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518665 5.426525 6.208441 6.996546 7.068767 33 H 3.021505 3.488292 3.856518 3.849262 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273044 9.075989 10.449164 11.099944 10.460607 38 H 9.977502 10.544090 11.929478 12.766795 12.311245 39 H 8.079400 8.103762 9.386930 10.526601 10.514683 40 H 5.843019 6.072472 7.416193 8.426686 8.268087 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972485 4.902081 4.954011 4.025623 45 H 3.453068 4.465904 5.684476 6.107765 5.412154 46 H 3.330314 3.686158 4.787789 5.493325 5.259842 47 H 4.009938 4.749542 5.680966 6.004331 5.435863 48 H 2.665376 3.207374 3.967855 4.285565 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379484 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962740 4.917590 0.000000 35 H 2.820979 7.100333 4.723518 3.483238 0.000000 36 H 7.827508 8.709915 8.492821 5.178804 5.218628 37 H 9.080982 8.294923 9.184206 5.563724 6.814672 38 H 10.967082 9.010720 10.799640 6.946771 8.936833 39 H 9.377394 7.290184 9.403166 4.963126 8.061231 40 H 7.075551 6.407494 7.500446 2.706042 5.604037 41 H 3.371138 5.065905 4.067383 3.174848 4.530688 42 H 3.392059 7.756121 4.611527 6.933902 6.070354 43 H 2.137623 7.874479 3.951335 6.553311 4.571486 44 H 2.793324 5.162499 2.691731 3.639877 2.570030 45 H 4.094745 4.608417 3.796235 2.550676 3.053239 46 H 4.261329 7.302311 6.149635 2.621647 3.063677 47 H 4.435081 8.525004 6.747796 3.870365 2.518517 48 H 3.081856 7.766879 5.619695 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324994 0.000000 38 H 4.727334 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735958 9.997412 7.251266 5.383576 42 H 11.086562 12.184481 13.837506 11.501675 9.447771 43 H 9.711807 11.111845 13.067896 11.482236 9.190480 44 H 5.969990 7.012862 8.966439 8.252729 6.073688 45 H 4.768289 5.425346 7.242699 6.626225 4.572162 46 H 5.815613 6.862951 8.427188 6.311212 3.969932 47 H 5.433500 7.012975 8.901664 7.516346 5.117799 48 H 6.732505 8.112564 9.909021 8.020452 5.636358 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950428 4.504918 0.000000 45 H 4.540654 7.163325 6.065252 1.773537 0.000000 46 H 3.524336 6.457587 6.095049 4.759628 4.398000 47 H 4.917458 6.927962 6.017023 4.916234 4.842943 48 H 3.562374 5.190799 4.589621 4.422170 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948100347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404157605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000135 -0.000003180 -0.000002055 2 9 -0.000000462 -0.000001517 -0.000000899 3 9 0.000002243 0.000002965 0.000001410 4 8 0.000000640 0.000000836 0.000000274 5 7 -0.000002130 0.000000826 0.000000802 6 7 -0.000002179 0.000001374 0.000001645 7 7 -0.000003044 0.000002249 0.000002214 8 7 0.000000409 -0.000000947 -0.000000746 9 7 -0.000000019 0.000001736 0.000001096 10 6 -0.000002765 0.000002357 0.000002109 11 6 -0.000002249 0.000001344 0.000001396 12 6 -0.000001570 -0.000000529 0.000000099 13 6 0.000000242 -0.000000082 -0.000000113 14 6 0.000000780 -0.000001383 -0.000000937 15 6 0.000002442 -0.000001020 -0.000001215 16 6 0.000000319 -0.000001601 -0.000001269 17 6 -0.000000474 -0.000002715 -0.000001713 18 6 -0.000000024 -0.000001554 -0.000000933 19 6 0.000000090 0.000001100 0.000000823 20 6 -0.000000005 -0.000000872 -0.000000484 21 6 -0.000000784 -0.000001281 -0.000000715 22 6 -0.000000716 -0.000000672 -0.000000273 23 6 -0.000000122 0.000000541 0.000000321 24 6 0.000000745 0.000000951 0.000000427 25 6 0.000000733 0.000000258 0.000000041 26 6 0.000000543 0.000000318 0.000000129 27 6 0.000001350 0.000001460 0.000000578 28 6 0.000001542 0.000001844 0.000000890 29 6 0.000001264 0.000001134 0.000000448 30 6 0.000000597 -0.000000014 -0.000000194 31 6 0.000000128 -0.000000364 -0.000000269 32 1 -0.000003112 0.000003102 0.000002746 33 1 -0.000002303 0.000000794 0.000001122 34 1 0.000000537 0.000000449 0.000000265 35 1 0.000000382 -0.000001961 -0.000001393 36 1 -0.000000738 -0.000003416 -0.000002036 37 1 -0.000001426 -0.000002146 -0.000001099 38 1 -0.000001369 -0.000001000 -0.000000346 39 1 0.000001343 0.000001815 0.000000893 40 1 0.000001318 0.000000646 0.000000081 41 1 0.000001538 0.000002035 0.000000974 42 1 0.000001493 0.000001466 0.000000634 43 1 0.000000237 -0.000000607 -0.000000456 44 1 -0.000001874 -0.000000987 -0.000000280 45 1 -0.000001756 -0.000000659 0.000000029 46 1 0.000002797 -0.000000354 -0.000000900 47 1 0.000002823 -0.000001903 -0.000001915 48 1 0.000002723 -0.000000837 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000038 Search for a local minimum. Step number 85 out of a maximum of 270 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 85 DE= -1.09D-11 DEPred=-5.99D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00303 0.00346 0.00468 0.00691 Eigenvalues --- 0.00873 0.00973 0.01485 0.01590 0.01652 Eigenvalues --- 0.01817 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02230 Eigenvalues --- 0.02236 0.02243 0.02280 0.02306 0.02456 Eigenvalues --- 0.02491 0.02576 0.03240 0.03565 0.04586 Eigenvalues --- 0.04807 0.04878 0.05149 0.05531 0.05556 Eigenvalues --- 0.05641 0.06037 0.06654 0.06681 0.07234 Eigenvalues --- 0.07638 0.08451 0.08474 0.09445 0.12539 Eigenvalues --- 0.15077 0.15638 0.15803 0.15896 0.15982 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16032 0.16092 0.16126 0.16953 0.18092 Eigenvalues --- 0.19332 0.20199 0.20874 0.22004 0.22133 Eigenvalues --- 0.22717 0.22981 0.23462 0.23660 0.23965 Eigenvalues --- 0.24385 0.24712 0.24926 0.24956 0.25028 Eigenvalues --- 0.25118 0.25737 0.25776 0.25918 0.27259 Eigenvalues --- 0.28376 0.29394 0.30196 0.30411 0.30782 Eigenvalues --- 0.32653 0.33576 0.34389 0.34473 0.34538 Eigenvalues --- 0.34667 0.34708 0.34964 0.35147 0.35307 Eigenvalues --- 0.35361 0.35390 0.35399 0.35434 0.35471 Eigenvalues --- 0.35792 0.35919 0.36052 0.36570 0.37389 Eigenvalues --- 0.40248 0.41229 0.42067 0.42306 0.42489 Eigenvalues --- 0.43132 0.43778 0.45375 0.46061 0.46488 Eigenvalues --- 0.46647 0.46954 0.47114 0.47250 0.47509 Eigenvalues --- 0.47980 0.48111 0.49293 0.49796 0.52164 Eigenvalues --- 0.52793 0.54129 0.54468 0.55949 0.59407 Eigenvalues --- 0.63964 0.67740 1.26045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.79578092D-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= 2.49637851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002273 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.083515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456001 9.486249 0.047734 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085111 11.153079 5.099840 6 7 0 2.101567 10.866821 5.939408 7 7 0 2.715604 12.471328 4.466380 8 7 0 -0.528667 7.361638 6.475026 9 7 0 3.815386 4.272243 11.916710 10 6 0 3.051863 11.684262 5.520918 11 6 0 1.469571 12.101883 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374616 7.097055 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201515 7.295685 8.059296 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017359 4.743806 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089395 6.421217 10.051808 22 6 0 0.857898 5.858341 10.892275 23 6 0 2.035992 5.322359 10.351027 24 6 0 2.253844 5.357323 8.966502 25 6 0 1.297091 5.919459 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028193 28 6 0 1.343973 9.807273 0.734076 29 6 0 0.385402 10.606023 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021025 11.717452 5.999912 33 1 0 0.817808 12.487736 3.456414 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243731 8.952913 4.122443 36 1 0 -2.739549 7.102786 8.976851 37 1 0 -0.985799 6.855621 10.483151 38 1 0 0.698117 5.838333 11.965389 39 1 0 3.166903 4.942154 8.552159 40 1 0 1.457185 5.942077 7.062406 41 1 0 1.969914 8.712421 2.474866 42 1 0 0.533516 10.963861 -0.886768 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972772 11.058202 4.869081 45 1 0 -0.281768 10.076401 6.174460 46 1 0 -0.494570 6.482808 3.647959 47 1 0 -2.270154 6.489644 3.598490 48 1 0 -1.344987 7.410123 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866805 5.493763 2.823405 0.000000 6 N 5.907175 5.167366 6.061635 3.048717 1.349074 7 N 7.601611 5.285947 5.338775 4.404494 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344013 9 N 9.345494 12.620229 13.034814 8.925614 10.063301 10 C 7.189297 5.813295 5.928073 3.984778 2.080283 11 C 6.561152 3.982409 5.028212 3.741047 1.345160 12 C 4.052707 3.007085 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284958 19 C 8.184973 11.505574 12.144593 7.892483 9.066156 20 C 3.980358 7.582251 9.429883 4.688937 5.977463 21 C 4.701046 8.665371 10.768238 6.001727 6.949243 22 C 6.075625 9.886384 11.546416 6.880402 7.850999 23 C 6.760273 10.151401 11.120801 6.682554 7.904204 24 C 6.290454 9.249932 9.830225 5.534751 7.064546 25 C 4.973134 7.935802 8.914521 4.405278 6.053744 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575816 29 C 7.846447 3.620577 2.355305 4.944934 5.052136 30 C 6.923783 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980755 6.887599 6.546448 4.704044 3.122217 33 H 6.737325 3.365107 4.828219 4.230255 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427398 8.674017 11.298854 6.505020 7.192834 38 H 6.777672 10.747563 12.586816 7.899423 8.690918 39 H 7.115920 9.693862 9.668475 5.729895 7.404590 40 H 4.910860 7.321501 7.922398 3.570894 5.580738 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364747 2.559586 4.513732 5.765777 5.374233 44 H 4.113810 2.312375 6.121511 3.364315 2.072953 45 H 3.469330 3.842017 6.736499 2.721302 2.045092 46 H 4.222535 4.647729 5.539688 2.600252 5.139531 47 H 3.519095 4.381247 6.627522 3.931325 5.937970 48 H 4.645655 3.477943 4.927408 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132921 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819732 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830600 3.157552 10.329336 6.704326 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980255 7.992145 2.304926 7.760409 7.300751 18 C 5.189658 7.306776 1.376115 6.856585 6.492208 19 C 8.133338 10.263327 6.471872 1.163200 8.976758 20 C 5.554460 7.784808 2.454832 5.389838 6.772984 21 C 6.440151 8.698785 3.724342 4.831487 7.622081 22 C 7.152795 9.406104 4.867706 3.508833 8.222306 23 C 7.085742 9.284325 5.075383 2.592364 8.052065 24 C 6.288168 8.430503 4.238762 3.509920 7.248382 25 C 5.472122 7.641847 2.858100 4.832864 6.568525 26 C 3.967339 4.235142 4.396091 11.257935 4.550648 27 C 4.298805 4.257278 5.160078 11.410080 4.602545 28 C 5.365825 4.786299 6.515091 12.719895 5.417918 29 C 6.066666 5.267327 7.187959 13.816412 6.113392 30 C 5.836931 5.245075 6.664132 13.699682 6.073655 31 C 4.857159 4.749569 5.331943 12.486020 5.343216 32 H 2.100370 2.150389 6.316530 9.512199 1.081578 33 H 3.231201 2.149868 6.099335 12.167843 3.146228 34 H 3.226170 4.967929 1.880402 8.087026 4.335211 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843276 8.883934 3.348751 7.721523 8.153150 37 H 6.801996 9.024305 4.065721 5.637403 8.015126 38 H 7.972942 10.212835 5.828340 3.488893 9.013668 39 H 6.562247 8.578212 4.881150 3.491349 7.393083 40 H 5.092097 7.138212 2.510732 5.649224 6.155637 41 H 4.081890 4.318745 4.905997 10.595725 4.391000 42 H 7.004633 5.974124 8.264397 14.814772 6.922390 43 H 6.641726 5.939028 7.426099 14.617253 6.859177 44 H 3.260949 3.970291 4.054735 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843786 2.960711 9.583035 6.568127 47 H 6.614493 7.835277 3.473846 10.542460 7.681383 48 H 6.030952 6.810604 4.158688 11.273442 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159679 4.731834 4.781986 3.914749 4.692567 18 C 6.611853 4.330138 4.227555 3.662337 4.346441 19 C 10.264088 8.881977 8.853048 8.890328 9.230019 20 C 7.309189 5.297182 5.226716 4.916640 5.465133 21 C 8.284072 6.321254 6.463225 6.130107 6.765055 22 C 9.153062 7.397249 7.524131 7.324428 7.873303 23 C 9.153330 7.595889 7.556898 7.515572 7.904609 24 C 8.280381 6.770122 6.534341 6.570257 6.832690 25 C 7.315909 5.579838 5.285413 5.210333 5.525038 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557784 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047839 4.346676 5.135767 5.140032 30 C 4.211040 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658617 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685375 5.840863 4.953359 5.698310 37 H 8.525751 6.466303 6.754304 6.299342 7.053583 38 H 9.985291 8.252223 8.484239 8.258637 8.859307 39 H 8.535076 7.239694 6.881952 7.045994 7.166440 40 H 6.780965 5.113710 4.579145 4.582308 4.737384 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092905 5.430977 6.189673 6.111665 43 H 4.878645 5.049174 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864281 8.200382 7.933935 12.645333 9.045846 31 C 4.513291 6.828554 6.574300 11.409048 7.713492 32 H 6.746704 7.906523 7.008227 8.765027 7.076471 33 H 5.678326 7.567049 7.153444 11.179734 8.001359 34 H 2.419864 4.139245 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544645 9.826013 44 H 3.363225 5.083682 4.955436 9.800542 6.064514 45 H 2.555790 3.869163 3.483056 8.044729 4.413089 46 H 2.756332 4.799408 4.170783 8.520715 5.052546 47 H 2.703542 4.533564 4.422011 9.434065 5.597926 48 H 3.435153 5.727330 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952578 7.852906 6.652482 27 C 8.630678 9.525111 9.274491 8.063497 6.994392 28 C 10.016987 10.909598 10.633865 9.402274 8.360068 29 C 10.782021 11.775740 11.626899 10.449284 9.323769 30 C 10.267609 11.364501 11.379546 10.294635 9.076260 31 C 8.911620 10.034999 10.112535 9.078764 7.825615 32 H 7.833488 8.262553 7.985598 7.237046 6.752413 33 H 9.006936 9.962054 10.018098 9.125024 8.078428 34 H 5.034714 5.924448 5.771271 4.663891 3.474748 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575010 7.312910 6.347462 42 H 11.860694 12.842017 12.663807 11.466461 10.364413 43 H 11.002200 12.151957 12.249965 11.210275 9.958385 44 H 7.010182 8.165095 8.485534 7.726573 6.498083 45 H 5.332092 6.430291 6.739187 6.041070 4.859693 46 H 6.416949 7.395894 7.258202 6.091584 4.864238 47 H 6.812173 7.961316 8.093343 7.110855 5.799149 48 H 7.819360 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426507 6.208415 6.996521 7.068747 33 H 3.021516 3.488310 3.856534 3.849271 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273020 9.075966 10.449141 11.099920 10.460583 38 H 9.977485 10.544072 11.929459 12.766777 12.311227 39 H 8.079420 8.103784 9.386952 10.526622 10.514702 40 H 5.843045 6.072499 7.416219 8.426710 8.268109 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412154 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207378 3.967860 4.285570 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827504 8.709919 8.492803 5.178801 5.218629 37 H 9.080958 8.294886 9.184157 5.563703 6.814664 38 H 10.967064 9.010698 10.799608 6.946756 8.936828 39 H 9.377413 7.290279 9.403226 4.963145 8.061236 40 H 7.075573 6.407583 7.500508 2.706074 5.604043 41 H 3.371138 5.065888 4.067405 3.174849 4.530690 42 H 3.392059 7.756092 4.611534 6.933902 6.070354 43 H 2.137623 7.874460 3.951330 6.553312 4.571486 44 H 2.793325 5.162499 2.691723 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550677 3.053244 46 H 4.261333 7.302314 6.149649 2.621643 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735936 9.997394 7.251289 5.383607 42 H 11.086561 12.184458 13.837488 11.501696 9.447795 43 H 9.711804 11.111821 13.067878 11.482254 9.190501 44 H 5.969975 7.012820 8.966409 8.252758 6.073722 45 H 4.768278 5.425302 7.242669 6.626256 4.572203 46 H 5.815616 6.862954 8.427188 6.311194 3.969910 47 H 5.433511 7.012992 8.901676 7.516325 5.117773 48 H 6.732511 8.112566 9.909021 8.020440 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540651 7.163324 6.065253 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759626 4.398000 47 H 4.917463 6.927967 6.017024 4.916231 4.842946 48 H 3.562377 5.190805 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948457422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404514551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000290 -0.000003142 -0.000001964 2 9 -0.000000466 -0.000001510 -0.000000882 3 9 0.000002292 0.000002937 0.000001393 4 8 0.000000721 0.000000791 0.000000437 5 7 -0.000002180 0.000000700 0.000001072 6 7 -0.000002328 0.000001476 0.000001475 7 7 -0.000002738 0.000002267 0.000002248 8 7 0.000000442 -0.000000932 -0.000000806 9 7 0.000000015 0.000001709 0.000001122 10 6 -0.000002787 0.000002405 0.000002122 11 6 -0.000002426 0.000001162 0.000001343 12 6 -0.000001405 -0.000000308 0.000000085 13 6 0.000000035 -0.000000108 -0.000000120 14 6 0.000000833 -0.000001208 -0.000001064 15 6 0.000002361 -0.000001095 -0.000001285 16 6 0.000000441 -0.000001753 -0.000001151 17 6 -0.000000420 -0.000002737 -0.000001725 18 6 -0.000000034 -0.000001544 -0.000000963 19 6 -0.000000023 0.000001180 0.000000749 20 6 -0.000000032 -0.000000832 -0.000000601 21 6 -0.000000811 -0.000001326 -0.000000640 22 6 -0.000000822 -0.000000645 -0.000000238 23 6 0.000000064 0.000000444 0.000000316 24 6 0.000000767 0.000000954 0.000000483 25 6 0.000000743 0.000000324 -0.000000005 26 6 0.000000574 0.000000286 0.000000050 27 6 0.000001239 0.000001443 0.000000695 28 6 0.000001543 0.000001874 0.000000838 29 6 0.000001245 0.000001124 0.000000451 30 6 0.000000520 -0.000000013 -0.000000095 31 6 0.000000231 -0.000000394 -0.000000341 32 1 -0.000003103 0.000003092 0.000002764 33 1 -0.000002333 0.000000868 0.000001054 34 1 0.000000574 0.000000486 0.000000148 35 1 0.000000398 -0.000001975 -0.000001379 36 1 -0.000000794 -0.000003378 -0.000002061 37 1 -0.000001410 -0.000002199 -0.000001091 38 1 -0.000001387 -0.000001017 -0.000000335 39 1 0.000001354 0.000001844 0.000000879 40 1 0.000001342 0.000000648 0.000000128 41 1 0.000001547 0.000002031 0.000000973 42 1 0.000001503 0.000001473 0.000000607 43 1 0.000000242 -0.000000603 -0.000000451 44 1 -0.000001875 -0.000001020 -0.000000205 45 1 -0.000001752 -0.000000702 -0.000000062 46 1 0.000002827 -0.000000356 -0.000000886 47 1 0.000002843 -0.000001881 -0.000001901 48 1 0.000002720 -0.000000838 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000023 Search for a local minimum. Step number 86 out of a maximum of 270 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 86 DE= -1.82D-12 DEPred=-1.08D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00304 0.00315 0.00449 0.00709 Eigenvalues --- 0.00870 0.00970 0.01490 0.01585 0.01653 Eigenvalues --- 0.01817 0.01911 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02280 0.02306 0.02457 Eigenvalues --- 0.02491 0.02574 0.03240 0.03566 0.04587 Eigenvalues --- 0.04805 0.04877 0.05148 0.05533 0.05559 Eigenvalues --- 0.05641 0.06036 0.06651 0.06686 0.07281 Eigenvalues --- 0.07666 0.08446 0.08475 0.09444 0.12554 Eigenvalues --- 0.15129 0.15668 0.15799 0.15898 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16032 0.16090 0.16127 0.16992 0.18084 Eigenvalues --- 0.19341 0.20215 0.20847 0.22009 0.22142 Eigenvalues --- 0.22702 0.22981 0.23462 0.23660 0.23970 Eigenvalues --- 0.24399 0.24717 0.24927 0.24959 0.25030 Eigenvalues --- 0.25119 0.25744 0.25780 0.25917 0.27318 Eigenvalues --- 0.28368 0.29403 0.30198 0.30424 0.30786 Eigenvalues --- 0.32674 0.33581 0.34395 0.34473 0.34542 Eigenvalues --- 0.34669 0.34713 0.34967 0.35152 0.35306 Eigenvalues --- 0.35362 0.35390 0.35397 0.35434 0.35471 Eigenvalues --- 0.35798 0.35919 0.36063 0.36569 0.37393 Eigenvalues --- 0.40263 0.41229 0.42091 0.42307 0.42507 Eigenvalues --- 0.43150 0.43780 0.45375 0.46105 0.46487 Eigenvalues --- 0.46632 0.46950 0.47096 0.47257 0.47502 Eigenvalues --- 0.47981 0.48113 0.49295 0.49826 0.52215 Eigenvalues --- 0.52810 0.54140 0.54428 0.55976 0.59398 Eigenvalues --- 0.64023 0.67758 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.07516354D-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= 2.56491455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001670 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.084241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980900 6.702271 2 9 0 -2.021071 10.794857 2.824873 3 9 0 2.455991 9.486237 0.047728 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085117 11.153076 5.099841 6 7 0 2.101566 10.866818 5.939417 7 7 0 2.715622 12.471309 4.466381 8 7 0 -0.528668 7.361642 6.475027 9 7 0 3.815391 4.272255 11.916712 10 6 0 3.051870 11.684249 5.520926 11 6 0 1.469588 12.101871 4.227244 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319440 4.369447 15 6 0 -1.374623 7.097060 3.444432 16 6 0 -1.518757 7.871979 5.797059 17 6 0 -2.201518 7.295680 8.059294 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017363 4.743815 11.213991 20 6 0 0.112754 6.453841 8.663788 21 6 0 -0.089408 6.421192 10.051806 22 6 0 0.857886 5.858319 10.892273 23 6 0 2.035995 5.322365 10.351028 24 6 0 2.253859 5.357355 8.966506 25 6 0 1.297105 5.919489 8.134988 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199046 9.328120 2.028189 28 6 0 1.343966 9.807266 0.734072 29 6 0 0.385396 10.606019 0.126385 30 6 0 -0.757885 10.929727 0.851249 31 6 0 -0.900403 10.449184 2.143916 32 1 0 4.021029 11.717437 5.999925 33 1 0 0.817832 12.487722 3.456404 34 1 0 0.858014 7.949090 5.349002 35 1 0 -2.243732 8.952920 4.122446 36 1 0 -2.739553 7.102779 8.976849 37 1 0 -0.985823 6.855573 10.483148 38 1 0 0.698095 5.838291 11.965385 39 1 0 3.166929 4.942208 8.552164 40 1 0 1.457209 5.942126 7.062411 41 1 0 1.969907 8.712415 2.474861 42 1 0 0.533509 10.963855 -0.886772 43 1 0 -1.539962 11.550725 0.427232 44 1 0 -0.972767 11.058209 4.869079 45 1 0 -0.281768 10.076404 6.174458 46 1 0 -0.494577 6.482812 3.647957 47 1 0 -2.270160 6.489650 3.598493 48 1 0 -1.344997 7.410129 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624298 4.241342 4.794557 0.000000 5 N 5.411586 3.866808 5.493769 2.823401 0.000000 6 N 5.907176 5.167369 6.061652 3.048718 1.349074 7 N 7.601617 5.285953 5.338779 4.404483 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344008 9 N 9.345495 12.620229 13.034814 8.925614 10.063291 10 C 7.189299 5.813300 5.928088 3.984774 2.080283 11 C 6.561161 3.982415 5.028210 3.741036 1.345160 12 C 4.052715 3.007084 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474405 14 C 2.853564 2.985713 5.900262 2.441155 3.831198 15 C 3.744764 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944304 5.868547 18 C 2.542001 6.308370 8.758312 4.030754 5.284957 19 C 8.184974 11.505574 12.144593 7.892483 9.066148 20 C 3.980358 7.582253 9.429883 4.688937 5.977460 21 C 4.701045 8.665381 10.768247 6.001737 6.949258 22 C 6.075625 9.886392 11.546424 6.880410 7.851010 23 C 6.760274 10.151401 11.120801 6.682554 7.904196 24 C 6.290455 9.249925 9.830215 5.534742 7.064520 25 C 4.973136 7.935794 8.914511 4.405267 6.053718 26 C 5.253768 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355306 4.944934 5.052142 30 C 6.923785 2.347130 3.613629 4.795718 4.636494 31 C 5.591259 1.356130 4.072672 3.683523 3.629772 32 H 7.980755 6.887604 6.546469 4.704041 3.122217 33 H 6.737339 3.365114 4.828204 4.230242 2.133918 34 H 4.084738 4.770614 5.746292 0.978242 3.221675 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787061 37 H 4.427397 8.674034 11.298870 6.505037 7.192866 38 H 6.777671 10.747576 12.586829 7.899435 8.690939 39 H 7.115922 9.693849 9.668458 5.729878 7.404550 40 H 4.910863 7.321486 7.922378 3.570870 5.580693 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989638 6.014949 43 H 7.364750 2.559586 4.513732 5.765777 5.374238 44 H 4.113822 2.312374 6.121512 3.364315 2.072954 45 H 3.469336 3.842014 6.736502 2.721302 2.045092 46 H 4.222531 4.647728 5.539681 2.600253 5.139529 47 H 3.519087 4.381249 6.627517 3.931326 5.937969 48 H 4.645650 3.477942 4.927405 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414891 6.377207 0.000000 9 N 9.063857 11.132898 7.617552 0.000000 10 C 1.321517 1.358158 5.693461 9.819710 0.000000 11 C 2.203699 1.321466 5.613851 11.222014 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465220 13 C 3.270290 4.339881 2.937315 9.935287 4.233389 14 C 4.596664 5.838249 2.467565 10.020662 5.688422 15 C 5.702623 6.830596 3.157554 10.329341 6.704325 16 C 4.700645 6.391754 1.303979 8.880389 5.958212 17 C 5.980254 7.992148 2.304925 7.760410 7.300749 18 C 5.189653 7.306772 1.376115 6.856586 6.492201 19 C 8.133325 10.263306 6.471873 1.163200 8.976737 20 C 5.554452 7.784798 2.454832 5.389838 6.772973 21 C 6.440162 8.698798 3.724344 4.831487 7.622091 22 C 7.152802 9.406111 4.867708 3.508833 8.222311 23 C 7.085729 9.284307 5.075384 2.592364 8.052046 24 C 6.288134 8.430462 4.238760 3.509920 7.248340 25 C 5.472089 7.641808 2.858098 4.832864 6.568484 26 C 3.967347 4.235143 4.396090 11.257935 4.550654 27 C 4.298818 4.257279 5.160077 11.410080 4.602555 28 C 5.365840 4.786303 6.515090 12.719895 5.417932 29 C 6.066679 5.267336 7.187958 13.816412 6.113407 30 C 5.836941 5.245084 6.664132 13.699682 6.073667 31 C 4.857166 4.749575 5.331943 12.486020 5.343224 32 H 2.100370 2.150389 6.316519 9.512171 1.081578 33 H 3.231201 2.149868 6.099331 12.167830 3.146228 34 H 3.226166 4.967917 1.880402 8.087027 4.335203 35 H 5.083897 6.090366 3.317868 10.925758 6.120401 36 H 6.843275 8.883940 3.348751 7.721526 8.153150 37 H 6.802025 9.024338 4.065726 5.637402 8.015156 38 H 7.972961 10.212856 5.828343 3.488893 9.013686 39 H 6.562198 8.578151 4.881147 3.491350 7.393021 40 H 5.092043 7.138152 2.510728 5.649224 6.155575 41 H 4.081903 4.318741 4.905995 10.595725 4.391008 42 H 7.004647 5.974134 8.264396 14.814772 6.922406 43 H 6.641735 5.939040 7.426099 14.617253 6.859189 44 H 3.260947 3.970294 4.054737 10.892418 4.124868 45 H 2.521959 4.199696 2.742487 9.135007 3.758379 46 H 5.586614 6.843778 2.960714 9.583043 6.568124 47 H 6.614493 7.835273 3.473847 10.542464 7.681382 48 H 6.030957 6.810603 4.158690 11.273448 6.881579 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159686 4.731841 4.781989 3.914749 4.692564 18 C 6.611853 4.330142 4.227557 3.662338 4.346442 19 C 10.264075 8.881976 8.853048 8.890330 9.230024 20 C 7.309184 5.297184 5.226717 4.916641 5.465134 21 C 8.284087 6.321270 6.463235 6.130110 6.765054 22 C 9.153072 7.397262 7.524139 7.324431 7.873304 23 C 9.153319 7.595888 7.556898 7.515573 7.904613 24 C 8.280349 6.770108 6.534333 6.570256 6.832697 25 C 7.315878 5.579823 5.285403 5.210332 5.525045 26 C 3.187442 2.502642 1.520224 2.534738 3.002054 27 C 3.550032 3.557785 2.529089 3.631870 3.688786 28 C 4.181297 4.690721 3.804158 4.784548 4.699148 29 C 4.497787 5.047840 4.346676 5.135766 5.140029 30 C 4.211045 4.366357 3.844355 4.425840 4.668437 31 C 3.562090 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803421 5.819471 34 H 4.344877 2.658616 1.921397 2.477939 3.055816 35 H 4.869869 2.746769 2.170312 1.093160 2.158534 36 H 8.078771 5.685382 5.840866 4.953358 5.698306 37 H 8.525786 6.466333 6.754322 6.299348 7.053580 38 H 9.985313 8.252244 8.484252 8.258641 8.859306 39 H 8.535026 7.239670 6.881937 7.045991 7.166450 40 H 6.780914 5.113681 4.579126 4.582305 4.737396 41 H 3.848321 3.800560 2.722160 3.875281 3.838662 42 H 5.322075 6.092906 5.430977 6.189672 6.111661 43 H 4.878652 5.049174 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980580 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206269 6.707143 27 C 4.869413 7.215877 6.518811 10.425981 7.312502 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976720 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713493 32 H 6.746699 7.906518 7.008217 8.765000 7.076456 33 H 5.678328 7.567059 7.153447 11.179723 8.001357 34 H 2.419865 4.139247 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830650 10.570263 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363230 5.083692 4.955442 9.800541 6.064518 45 H 2.555791 3.869170 3.483059 8.044729 4.413091 46 H 2.756332 4.799406 4.170785 8.520722 5.052549 47 H 2.703540 4.533557 4.422009 9.434068 5.597926 48 H 3.435153 5.727327 5.397952 10.191631 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969651 9.001905 8.952578 7.852897 6.652473 27 C 8.630687 9.525119 9.274491 8.063488 6.994382 28 C 10.016997 10.909607 10.633865 9.402265 8.360058 29 C 10.782031 11.775748 11.626899 10.449276 9.323760 30 C 10.267619 11.364510 11.379546 10.294627 9.076252 31 C 8.911630 10.035007 10.112535 9.078756 7.825607 32 H 7.833495 8.262554 7.985574 7.236998 6.752367 33 H 9.006953 9.962066 10.018089 9.124995 8.078400 34 H 5.034723 5.924456 5.771271 4.663883 3.474737 35 H 6.797651 8.063942 8.384045 7.524715 6.151401 36 H 2.939960 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957415 8.575010 7.312900 6.347452 42 H 11.860704 12.842026 12.663807 11.466452 10.364404 43 H 11.002210 12.151965 12.249965 11.210268 9.958377 44 H 7.010200 8.165109 8.485535 7.726561 6.498071 45 H 5.332110 6.430306 6.739187 6.041056 4.859678 46 H 6.416949 7.395896 7.258208 6.091594 4.864248 47 H 6.812166 7.961312 8.093346 7.110865 5.799160 48 H 7.819360 8.911870 8.890891 7.766405 6.490078 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518662 5.426520 6.208433 6.996539 7.068761 33 H 3.021507 3.488296 3.856521 3.849264 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060983 4.100761 36 H 7.271936 8.291476 9.588157 10.018418 9.197713 37 H 8.273037 9.075983 10.449157 11.099938 10.460601 38 H 9.977498 10.544085 11.929473 12.766790 12.311240 39 H 8.079404 8.103767 9.386935 10.526606 10.514688 40 H 5.843026 6.072478 7.416199 8.426692 8.268093 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954011 4.025623 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330316 3.686161 4.787792 5.493328 5.259844 47 H 4.009939 4.749543 5.680968 6.004332 5.435864 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379480 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962742 4.917594 0.000000 35 H 2.820979 7.100333 4.723517 3.483238 0.000000 36 H 7.827507 8.709915 8.492816 5.178803 5.218628 37 H 9.080976 8.294913 9.184194 5.563718 6.814670 38 H 10.967077 9.010714 10.799632 6.946767 8.936832 39 H 9.377399 7.290208 9.403181 4.963131 8.061232 40 H 7.075556 6.407517 7.500462 2.706050 5.604038 41 H 3.371138 5.065899 4.067389 3.174848 4.530689 42 H 3.392059 7.756113 4.611528 6.933902 6.070354 43 H 2.137623 7.874473 3.951334 6.553312 4.571486 44 H 2.793324 5.162499 2.691729 3.639878 2.570030 45 H 4.094746 4.608418 3.796235 2.550676 3.053240 46 H 4.261330 7.302311 6.149638 2.621646 3.063677 47 H 4.435081 8.525005 6.747797 3.870365 2.518517 48 H 3.081857 7.766877 5.619697 3.722219 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324998 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735952 9.997407 7.251271 5.383584 42 H 11.086562 12.184475 13.837501 11.501680 9.447777 43 H 9.711806 11.111839 13.067891 11.482240 9.190485 44 H 5.969986 7.012851 8.966431 8.252737 6.073697 45 H 4.768286 5.425334 7.242691 6.626233 4.572173 46 H 5.815614 6.862952 8.427188 6.311207 3.969926 47 H 5.433504 7.012980 8.901668 7.516340 5.117792 48 H 6.732507 8.112565 9.909021 8.020449 5.636354 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504918 0.000000 45 H 4.540653 7.163325 6.065252 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759628 4.398000 47 H 4.917460 6.927964 6.017023 4.916233 4.842944 48 H 3.562375 5.190801 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948388636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404445844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000014 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 926. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000193 -0.000003161 -0.000002038 2 9 -0.000000459 -0.000001520 -0.000000898 3 9 0.000002259 0.000002961 0.000001402 4 8 0.000000642 0.000000834 0.000000310 5 7 -0.000002062 0.000000811 0.000000879 6 7 -0.000002259 0.000001390 0.000001562 7 7 -0.000002962 0.000002276 0.000002201 8 7 0.000000408 -0.000000966 -0.000000698 9 7 -0.000000040 0.000001746 0.000001076 10 6 -0.000002777 0.000002341 0.000002155 11 6 -0.000002381 0.000001277 0.000001379 12 6 -0.000001508 -0.000000452 0.000000102 13 6 0.000000221 -0.000000084 -0.000000120 14 6 0.000000793 -0.000001349 -0.000000978 15 6 0.000002422 -0.000001038 -0.000001235 16 6 0.000000351 -0.000001638 -0.000001230 17 6 -0.000000425 -0.000002728 -0.000001714 18 6 -0.000000002 -0.000001550 -0.000000972 19 6 0.000000251 0.000001007 0.000000970 20 6 -0.000000013 -0.000000863 -0.000000497 21 6 -0.000000803 -0.000001268 -0.000000775 22 6 -0.000000853 -0.000000604 -0.000000220 23 6 -0.000000150 0.000000559 0.000000262 24 6 0.000000751 0.000000957 0.000000291 25 6 0.000000675 0.000000293 0.000000031 26 6 0.000000550 0.000000317 0.000000098 27 6 0.000001307 0.000001460 0.000000618 28 6 0.000001553 0.000001838 0.000000888 29 6 0.000001254 0.000001141 0.000000441 30 6 0.000000569 -0.000000014 -0.000000162 31 6 0.000000167 -0.000000386 -0.000000276 32 1 -0.000003088 0.000003101 0.000002759 33 1 -0.000002301 0.000000814 0.000001112 34 1 0.000000539 0.000000460 0.000000232 35 1 0.000000382 -0.000001963 -0.000001392 36 1 -0.000000747 -0.000003408 -0.000002041 37 1 -0.000001406 -0.000002154 -0.000001093 38 1 -0.000001355 -0.000001004 -0.000000312 39 1 0.000001369 0.000001796 0.000000898 40 1 0.000001325 0.000000633 0.000000111 41 1 0.000001537 0.000002038 0.000000972 42 1 0.000001497 0.000001470 0.000000622 43 1 0.000000236 -0.000000606 -0.000000457 44 1 -0.000001868 -0.000001004 -0.000000260 45 1 -0.000001758 -0.000000667 0.000000000 46 1 0.000002803 -0.000000353 -0.000000896 47 1 0.000002827 -0.000001901 -0.000001912 48 1 0.000002722 -0.000000840 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000040 Search for a local minimum. Step number 87 out of a maximum of 270 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 87 DE= 3.00D-11 DEPred=-5.08D-12 R=-5.90D+00 Trust test=-5.90D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00303 0.00357 0.00490 0.00687 Eigenvalues --- 0.00872 0.00976 0.01488 0.01588 0.01652 Eigenvalues --- 0.01817 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02280 0.02307 0.02456 Eigenvalues --- 0.02492 0.02580 0.03240 0.03566 0.04584 Eigenvalues --- 0.04809 0.04881 0.05150 0.05530 0.05551 Eigenvalues --- 0.05641 0.06039 0.06653 0.06680 0.07204 Eigenvalues --- 0.07631 0.08448 0.08469 0.09441 0.12540 Eigenvalues --- 0.15071 0.15627 0.15789 0.15896 0.15983 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16028 0.16089 0.16126 0.16959 0.18099 Eigenvalues --- 0.19322 0.20190 0.20909 0.21999 0.22131 Eigenvalues --- 0.22719 0.22981 0.23464 0.23661 0.23962 Eigenvalues --- 0.24389 0.24713 0.24927 0.24957 0.25028 Eigenvalues --- 0.25118 0.25737 0.25771 0.25916 0.27284 Eigenvalues --- 0.28353 0.29391 0.30199 0.30410 0.30769 Eigenvalues --- 0.32642 0.33570 0.34381 0.34471 0.34537 Eigenvalues --- 0.34667 0.34700 0.34964 0.35149 0.35305 Eigenvalues --- 0.35361 0.35390 0.35394 0.35433 0.35470 Eigenvalues --- 0.35792 0.35919 0.36056 0.36569 0.37395 Eigenvalues --- 0.40326 0.41235 0.42062 0.42306 0.42507 Eigenvalues --- 0.43113 0.43787 0.45376 0.46043 0.46481 Eigenvalues --- 0.46616 0.46945 0.47083 0.47241 0.47489 Eigenvalues --- 0.47973 0.48096 0.49286 0.49766 0.52171 Eigenvalues --- 0.52799 0.54129 0.54437 0.55947 0.59381 Eigenvalues --- 0.63961 0.67742 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.35887720D-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= 2.48673133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002271 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 -0.00000 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3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.175875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021073 10.794847 2.824870 3 9 0 2.456004 9.486254 0.047737 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085109 11.153079 5.099840 6 7 0 2.101565 10.866821 5.939408 7 7 0 2.715600 12.471332 4.466383 8 7 0 -0.528667 7.361635 6.475024 9 7 0 3.815386 4.272240 11.916709 10 6 0 3.051860 11.684264 5.520919 11 6 0 1.469567 12.101886 4.227250 12 6 0 -0.145205 10.402450 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387755 8.319433 4.369445 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017359 4.743803 11.213988 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089390 6.421227 10.051808 22 6 0 0.857903 5.858350 10.892276 23 6 0 2.035991 5.322357 10.351026 24 6 0 2.253838 5.357311 8.966500 25 6 0 1.297086 5.919448 8.134983 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807275 0.734078 29 6 0 0.385403 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021022 11.717456 5.999913 33 1 0 0.817803 12.487738 3.456417 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122441 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985789 6.855639 10.483152 38 1 0 0.698127 5.838350 11.965390 39 1 0 3.166893 4.942134 8.552156 40 1 0 1.457176 5.942059 7.062403 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533518 10.963864 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972774 11.058200 4.869080 45 1 0 -0.281769 10.076399 6.174460 46 1 0 -0.494568 6.482806 3.647959 47 1 0 -2.270151 6.489641 3.598488 48 1 0 -1.344983 7.410121 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411576 3.866806 5.493761 2.823405 0.000000 6 N 5.907172 5.167366 6.061632 3.048716 1.349074 7 N 7.601606 5.285947 5.338774 4.404495 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344013 9 N 9.345494 12.620229 13.034813 8.925614 10.063302 10 C 7.189293 5.813295 5.928070 3.984779 2.080283 11 C 6.561147 3.982410 5.028213 3.741049 1.345160 12 C 4.052703 3.007086 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744771 3.804662 5.649730 2.944304 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944301 5.868538 18 C 2.542001 6.308366 8.758312 4.030752 5.284956 19 C 8.184973 11.505574 12.144593 7.892483 9.066158 20 C 3.980358 7.582251 9.429883 4.688936 5.977462 21 C 4.701046 8.665367 10.768234 6.001723 6.949235 22 C 6.075625 9.886381 11.546412 6.880398 7.850993 23 C 6.760273 10.151401 11.120801 6.682554 7.904204 24 C 6.290453 9.249934 9.830228 5.534754 7.064553 25 C 4.973133 7.935804 8.914524 4.405282 6.053752 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082923 1.345633 4.032274 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980751 6.887599 6.546445 4.704044 3.122217 33 H 6.737320 3.365108 4.828220 4.230257 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005775 6.787050 37 H 4.427398 8.674010 11.298848 6.505013 7.192819 38 H 6.777673 10.747559 12.586811 7.899418 8.690908 39 H 7.115919 9.693867 9.668482 5.729901 7.404603 40 H 4.910859 7.321506 7.922406 3.570904 5.580754 41 H 6.562428 4.515194 2.593464 2.246668 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113805 2.312376 6.121511 3.364315 2.072953 45 H 3.469325 3.842017 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600252 5.139531 47 H 3.519100 4.381247 6.627524 3.931325 5.937970 48 H 4.645657 3.477943 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377218 0.000000 9 N 9.063874 11.132924 7.617551 0.000000 10 C 1.321517 1.358158 5.693472 9.819735 0.000000 11 C 2.203699 1.321466 5.613858 11.222031 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339885 2.937315 9.935288 4.233389 14 C 4.596665 5.838252 2.467564 10.020661 5.688424 15 C 5.702621 6.830601 3.157551 10.329335 6.704326 16 C 4.700649 6.391757 1.303979 8.880388 5.958216 17 C 5.980251 7.992141 2.304926 7.760409 7.300747 18 C 5.189656 7.306775 1.376115 6.856585 6.492207 19 C 8.133340 10.263330 6.471872 1.163200 8.976761 20 C 5.554460 7.784808 2.454832 5.389838 6.772984 21 C 6.440142 8.698777 3.724341 4.831488 7.622072 22 C 7.152788 9.406097 4.867705 3.508834 8.222299 23 C 7.085743 9.284327 5.075383 2.592365 8.052067 24 C 6.288177 8.430514 4.238762 3.509921 7.248393 25 C 5.472132 7.641857 2.858101 4.832864 6.568536 26 C 3.967338 4.235142 4.396091 11.257935 4.550648 27 C 4.298803 4.257278 5.160078 11.410080 4.602544 28 C 5.365822 4.786298 6.515091 12.719895 5.417916 29 C 6.066664 5.267326 7.187959 13.816412 6.113390 30 C 5.836930 5.245074 6.664132 13.699682 6.073654 31 C 4.857158 4.749569 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316532 9.512202 1.081578 33 H 3.231201 2.149868 6.099337 12.167845 3.146228 34 H 3.226170 4.967932 1.880402 8.087026 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843271 8.883929 3.348751 7.721523 8.153145 37 H 6.801980 9.024289 4.065720 5.637403 8.015110 38 H 7.972930 10.212823 5.828339 3.488893 9.013655 39 H 6.562263 8.578230 4.881150 3.491349 7.393102 40 H 5.092115 7.138232 2.510734 5.649224 6.155657 41 H 4.081887 4.318746 4.905997 10.595724 4.390999 42 H 7.004630 5.974123 8.264397 14.814772 6.922388 43 H 6.641725 5.939028 7.426099 14.617253 6.859176 44 H 3.260949 3.970291 4.054735 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758382 46 H 5.586611 6.843787 2.960709 9.583033 6.568127 47 H 6.614493 7.835278 3.473845 10.542458 7.681384 48 H 6.030951 6.810605 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159675 4.731830 4.781984 3.914749 4.692569 18 C 6.611852 4.330136 4.227554 3.662337 4.346442 19 C 10.264090 8.881978 8.853048 8.890328 9.230018 20 C 7.309188 5.297181 5.226716 4.916640 5.465132 21 C 8.284064 6.321247 6.463221 6.130105 6.765055 22 C 9.153056 7.397243 7.524127 7.324427 7.873303 23 C 9.153331 7.595889 7.556897 7.515571 7.904608 24 C 8.280390 6.770127 6.534344 6.570258 6.832687 25 C 7.315918 5.579844 5.285416 5.210334 5.525035 26 C 3.187446 2.502641 1.520224 2.534739 3.002057 27 C 3.550038 3.557783 2.529089 3.631872 3.688791 28 C 4.181299 4.690719 3.804158 4.784550 4.699154 29 C 4.497785 5.047838 4.346676 5.135768 5.140034 30 C 4.211040 4.366357 3.844356 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549271 33 H 1.080677 2.849114 3.520941 4.803423 5.819478 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685370 5.840861 4.953359 5.698313 37 H 8.525736 6.466292 6.754297 6.299340 7.053584 38 H 9.985279 8.252215 8.484234 8.258636 8.859307 39 H 8.535091 7.239704 6.881957 7.045995 7.166437 40 H 6.780981 5.113722 4.579153 4.582310 4.737380 41 H 3.848330 3.800557 2.722160 3.875284 3.838666 42 H 5.322072 6.092904 5.430977 6.189674 6.111667 43 H 4.878645 5.049174 4.694441 5.099552 5.382006 44 H 2.732445 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980590 4.209301 2.770958 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769075 4.233952 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206269 6.707141 27 C 4.869414 7.215875 6.518810 10.425981 7.312501 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864280 8.200381 7.933934 12.645333 9.045845 31 C 4.513290 6.828552 6.574299 11.409048 7.713492 32 H 6.746704 7.906519 7.008226 8.765030 7.076471 33 H 5.678326 7.567044 7.153443 11.179736 8.001359 34 H 2.419864 4.139244 3.115771 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048281 9.605401 13.830650 10.570262 43 H 6.509120 8.763068 8.638179 13.544645 9.826012 44 H 3.363223 5.083677 4.955434 9.800542 6.064513 45 H 2.555790 3.869158 3.483054 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533567 4.422012 9.434064 5.597926 48 H 3.435154 5.727331 5.397952 10.191624 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001894 8.952578 7.852909 6.652485 27 C 8.630674 9.525108 9.274491 8.063501 6.994396 28 C 10.016984 10.909595 10.633864 9.402277 8.360072 29 C 10.782017 11.775737 11.626898 10.449287 9.323772 30 C 10.267606 11.364498 11.379546 10.294637 9.076263 31 C 8.911616 10.034996 10.112535 9.078767 7.825618 32 H 7.833479 8.262545 7.985600 7.237059 6.752425 33 H 9.006928 9.962047 10.018099 9.125032 8.078436 34 H 5.034711 5.924445 5.771270 4.663894 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179264 8.957404 8.575010 7.312913 6.347466 42 H 11.860691 12.842014 12.663806 11.466464 10.364416 43 H 11.002197 12.151953 12.249964 11.210278 9.958388 44 H 7.010175 8.165090 8.485534 7.726578 6.498088 45 H 5.332085 6.430286 6.739187 6.041075 4.859699 46 H 6.416949 7.395894 7.258200 6.091580 4.864235 47 H 6.812176 7.961318 8.093342 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426505 6.208413 6.996519 7.068746 33 H 3.021518 3.488312 3.856536 3.849272 3.420099 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100760 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273013 9.075959 10.449134 11.099913 10.460576 38 H 9.977480 10.544066 11.929454 12.766771 12.311222 39 H 8.079425 8.103790 9.386958 10.526628 10.514708 40 H 5.843052 6.072507 7.416226 8.426717 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972483 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107763 5.412154 46 H 3.330320 3.686168 4.787801 5.493335 5.259850 47 H 4.009940 4.749547 5.680973 6.004336 5.435866 48 H 2.665377 3.207379 3.967861 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962752 4.917608 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827503 8.709914 8.492797 5.178800 5.218629 37 H 9.080951 8.294869 9.184143 5.563697 6.814661 38 H 10.967059 9.010685 10.799598 6.946751 8.936826 39 H 9.377418 7.290300 9.403240 4.963151 8.061238 40 H 7.075579 6.407604 7.500523 2.706084 5.604045 41 H 3.371138 5.065885 4.067407 3.174849 4.530690 42 H 3.392059 7.756090 4.611535 6.933902 6.070354 43 H 2.137623 7.874458 3.951330 6.553312 4.571485 44 H 2.793324 5.162499 2.691721 3.639878 2.570028 45 H 4.094747 4.608421 3.796231 2.550677 3.053244 46 H 4.261334 7.302314 6.149651 2.621642 3.063677 47 H 4.435081 8.525007 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735930 9.997389 7.251295 5.383615 42 H 11.086560 12.184451 13.837482 11.501702 9.447802 43 H 9.711802 11.111814 13.067873 11.482260 9.190507 44 H 5.969970 7.012808 8.966401 8.252767 6.073732 45 H 4.768273 5.425289 7.242661 6.626266 4.572214 46 H 5.815618 6.862955 8.427188 6.311189 3.969904 47 H 5.433515 7.012997 8.901680 7.516319 5.117765 48 H 6.732513 8.112566 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540650 7.163323 6.065253 1.773537 0.000000 46 H 3.524347 6.457598 6.095055 4.759626 4.397999 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190806 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948923883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404980978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1094 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3419. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2329 2297. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000313 -0.000003129 -0.000001971 2 9 -0.000000447 -0.000001509 -0.000000895 3 9 0.000002312 0.000002930 0.000001380 4 8 0.000000716 0.000000796 0.000000438 5 7 -0.000002107 0.000000828 0.000001029 6 7 -0.000002331 0.000001476 0.000001502 7 7 -0.000002806 0.000002349 0.000002153 8 7 0.000000382 -0.000000917 -0.000000787 9 7 0.000000039 0.000001695 0.000001143 10 6 -0.000002794 0.000002288 0.000002201 11 6 -0.000002477 0.000001085 0.000001340 12 6 -0.000001407 -0.000000333 0.000000074 13 6 0.000000014 -0.000000091 -0.000000138 14 6 0.000000833 -0.000001216 -0.000001063 15 6 0.000002366 -0.000001084 -0.000001279 16 6 0.000000497 -0.000001762 -0.000001159 17 6 -0.000000381 -0.000002747 -0.000001729 18 6 -0.000000011 -0.000001547 -0.000000964 19 6 -0.000000114 0.000001231 0.000000668 20 6 -0.000000043 -0.000000826 -0.000000623 21 6 -0.000000777 -0.000001342 -0.000000640 22 6 -0.000000754 -0.000000679 -0.000000250 23 6 0.000000050 0.000000452 0.000000326 24 6 0.000000759 0.000000954 0.000000539 25 6 0.000000745 0.000000317 0.000000030 26 6 0.000000588 0.000000268 0.000000055 27 6 0.000001245 0.000001442 0.000000693 28 6 0.000001500 0.000001884 0.000000867 29 6 0.000001270 0.000001117 0.000000435 30 6 0.000000521 -0.000000009 -0.000000096 31 6 0.000000199 -0.000000393 -0.000000320 32 1 -0.000003075 0.000003104 0.000002767 33 1 -0.000002291 0.000000863 0.000001093 34 1 0.000000576 0.000000476 0.000000150 35 1 0.000000398 -0.000001975 -0.000001377 36 1 -0.000000802 -0.000003382 -0.000002053 37 1 -0.000001425 -0.000002200 -0.000001083 38 1 -0.000001389 -0.000001020 -0.000000359 39 1 0.000001342 0.000001856 0.000000885 40 1 0.000001347 0.000000652 0.000000124 41 1 0.000001544 0.000002032 0.000000967 42 1 0.000001499 0.000001472 0.000000611 43 1 0.000000240 -0.000000602 -0.000000452 44 1 -0.000001876 -0.000001023 -0.000000199 45 1 -0.000001750 -0.000000702 -0.000000061 46 1 0.000002825 -0.000000356 -0.000000887 47 1 0.000002842 -0.000001883 -0.000001901 48 1 0.000002719 -0.000000839 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000027 Search for a local minimum. Step number 88 out of a maximum of 270 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 88 DE= 1.64D-11 DEPred=-1.18D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00304 0.00319 0.00450 0.00707 Eigenvalues --- 0.00869 0.00971 0.01495 0.01584 0.01653 Eigenvalues --- 0.01817 0.01911 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02280 0.02307 0.02458 Eigenvalues --- 0.02492 0.02576 0.03239 0.03566 0.04586 Eigenvalues --- 0.04806 0.04880 0.05147 0.05532 0.05557 Eigenvalues --- 0.05641 0.06036 0.06649 0.06685 0.07277 Eigenvalues --- 0.07668 0.08444 0.08475 0.09441 0.12557 Eigenvalues --- 0.15139 0.15670 0.15789 0.15898 0.15980 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16030 0.16086 0.16128 0.17006 0.18086 Eigenvalues --- 0.19336 0.20213 0.20842 0.22007 0.22145 Eigenvalues --- 0.22701 0.22982 0.23462 0.23659 0.23969 Eigenvalues --- 0.24403 0.24716 0.24927 0.24957 0.25030 Eigenvalues --- 0.25119 0.25741 0.25775 0.25915 0.27350 Eigenvalues --- 0.28345 0.29406 0.30197 0.30427 0.30779 Eigenvalues --- 0.32658 0.33583 0.34394 0.34471 0.34543 Eigenvalues --- 0.34669 0.34715 0.34964 0.35155 0.35306 Eigenvalues --- 0.35361 0.35390 0.35397 0.35434 0.35470 Eigenvalues --- 0.35797 0.35919 0.36058 0.36570 0.37396 Eigenvalues --- 0.40318 0.41249 0.42121 0.42305 0.42508 Eigenvalues --- 0.43148 0.43771 0.45376 0.46102 0.46482 Eigenvalues --- 0.46629 0.46949 0.47104 0.47247 0.47500 Eigenvalues --- 0.47972 0.48118 0.49294 0.49803 0.52224 Eigenvalues --- 0.52817 0.54133 0.54422 0.55981 0.59399 Eigenvalues --- 0.64030 0.67763 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.83221644D-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= 2.56694435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.343057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980902 6.702271 2 9 0 -2.021071 10.794856 2.824872 3 9 0 2.455992 9.486238 0.047728 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085116 11.153077 5.099841 6 7 0 2.101565 10.866819 5.939417 7 7 0 2.715620 12.471312 4.466380 8 7 0 -0.528668 7.361642 6.475027 9 7 0 3.815390 4.272252 11.916712 10 6 0 3.051869 11.684252 5.520925 11 6 0 1.469586 12.101872 4.227244 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319439 4.369447 15 6 0 -1.374622 7.097059 3.444433 16 6 0 -1.518757 7.871978 5.797059 17 6 0 -2.201517 7.295682 8.059295 18 6 0 -0.887687 7.036533 7.763088 19 6 0 3.017363 4.743813 11.213991 20 6 0 0.112754 6.453841 8.663788 21 6 0 -0.089407 6.421194 10.051806 22 6 0 0.857887 5.858321 10.892274 23 6 0 2.035994 5.322364 10.351027 24 6 0 2.253857 5.357351 8.966506 25 6 0 1.297104 5.919485 8.134988 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328120 2.028190 28 6 0 1.343966 9.807266 0.734072 29 6 0 0.385396 10.606019 0.126385 30 6 0 -0.757885 10.929727 0.851249 31 6 0 -0.900403 10.449183 2.143916 32 1 0 4.021028 11.717440 5.999924 33 1 0 0.817829 12.487723 3.456403 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739552 7.102782 8.976849 37 1 0 -0.985821 6.855577 10.483148 38 1 0 0.698097 5.838294 11.965386 39 1 0 3.166926 4.942202 8.552164 40 1 0 1.457207 5.942121 7.062411 41 1 0 1.969908 8.712416 2.474862 42 1 0 0.533510 10.963855 -0.886772 43 1 0 -1.539962 11.550724 0.427232 44 1 0 -0.972768 11.058208 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494575 6.482812 3.647957 47 1 0 -2.270159 6.489649 3.598493 48 1 0 -1.344995 7.410128 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794557 0.000000 5 N 5.411585 3.866807 5.493769 2.823402 0.000000 6 N 5.907175 5.167368 6.061652 3.048718 1.349074 7 N 7.601615 5.285952 5.338778 4.404483 2.190333 8 N 2.553900 5.228562 7.398126 2.731130 4.344009 9 N 9.345495 12.620229 13.034814 8.925614 10.063294 10 C 7.189298 5.813299 5.928087 3.984774 2.080283 11 C 6.561159 3.982414 5.028209 3.741036 1.345160 12 C 4.052713 3.007084 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441154 3.831198 15 C 3.744765 3.804662 5.649724 2.944306 5.024138 16 C 1.735873 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944303 5.868545 18 C 2.542001 6.308370 8.758312 4.030754 5.284958 19 C 8.184974 11.505574 12.144593 7.892483 9.066150 20 C 3.980358 7.582253 9.429883 4.688938 5.977461 21 C 4.701045 8.665380 10.768246 6.001736 6.949258 22 C 6.075625 9.886392 11.546423 6.880410 7.851010 23 C 6.760274 10.151402 11.120801 6.682555 7.904198 24 C 6.290455 9.249926 9.830216 5.534743 7.064523 25 C 4.973136 7.935795 8.914512 4.405269 6.053721 26 C 5.253768 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355306 4.944934 5.052142 30 C 6.923784 2.347130 3.613629 4.795718 4.636494 31 C 5.591258 1.356130 4.072672 3.683523 3.629771 32 H 7.980753 6.887603 6.546468 4.704041 3.122217 33 H 6.737336 3.365113 4.828204 4.230242 2.133918 34 H 4.084737 4.770614 5.746292 0.978242 3.221676 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602064 6.005777 6.787060 37 H 4.427397 8.674033 11.298869 6.505035 7.192864 38 H 6.777671 10.747575 12.586828 7.899434 8.690938 39 H 7.115922 9.693850 9.668460 5.729880 7.404555 40 H 4.910863 7.321488 7.922380 3.570873 5.580699 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989638 6.014948 43 H 7.364749 2.559586 4.513732 5.765777 5.374238 44 H 4.113819 2.312374 6.121513 3.364315 2.072954 45 H 3.469334 3.842014 6.736501 2.721302 2.045092 46 H 4.222532 4.647728 5.539681 2.600253 5.139530 47 H 3.519089 4.381249 6.627517 3.931326 5.937969 48 H 4.645651 3.477942 4.927405 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377209 0.000000 9 N 9.063861 11.132903 7.617552 0.000000 10 C 1.321517 1.358158 5.693462 9.819714 0.000000 11 C 2.203699 1.321466 5.613852 11.222017 2.086058 12 C 2.428839 3.594595 3.342185 9.957942 3.465220 13 C 3.270290 4.339881 2.937315 9.935288 4.233389 14 C 4.596664 5.838249 2.467565 10.020662 5.688422 15 C 5.702623 6.830596 3.157553 10.329340 6.704325 16 C 4.700646 6.391754 1.303979 8.880389 5.958213 17 C 5.980253 7.992147 2.304925 7.760410 7.300749 18 C 5.189653 7.306773 1.376115 6.856586 6.492202 19 C 8.133328 10.263310 6.471873 1.163200 8.976741 20 C 5.554453 7.784800 2.454832 5.389839 6.772975 21 C 6.440162 8.698798 3.724344 4.831487 7.622091 22 C 7.152803 9.406111 4.867708 3.508833 8.222312 23 C 7.085732 9.284311 5.075384 2.592364 8.052050 24 C 6.288139 8.430468 4.238761 3.509921 7.248346 25 C 5.472093 7.641813 2.858098 4.832865 6.568490 26 C 3.967347 4.235142 4.396091 11.257935 4.550654 27 C 4.298818 4.257278 5.160077 11.410080 4.602555 28 C 5.365839 4.786303 6.515090 12.719896 5.417931 29 C 6.066679 5.267334 7.187958 13.816413 6.113405 30 C 5.836940 5.245083 6.664132 13.699682 6.073666 31 C 4.857165 4.749574 5.331943 12.486021 5.343223 32 H 2.100370 2.150389 6.316521 9.512176 1.081578 33 H 3.231201 2.149868 6.099332 12.167833 3.146228 34 H 3.226167 4.967918 1.880402 8.087027 4.335204 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843274 8.883938 3.348751 7.721526 8.153149 37 H 6.802023 9.024336 4.065726 5.637402 8.015154 38 H 7.972960 10.212855 5.828343 3.488893 9.013686 39 H 6.562205 8.578158 4.881147 3.491350 7.393029 40 H 5.092050 7.138159 2.510728 5.649224 6.155582 41 H 4.081903 4.318742 4.905996 10.595725 4.391008 42 H 7.004646 5.974133 8.264396 14.814772 6.922405 43 H 6.641734 5.939038 7.426099 14.617254 6.859188 44 H 3.260947 3.970294 4.054737 10.892418 4.124868 45 H 2.521959 4.199696 2.742487 9.135007 3.758379 46 H 5.586614 6.843778 2.960714 9.583041 6.568124 47 H 6.614493 7.835273 3.473846 10.542462 7.681382 48 H 6.030957 6.810602 4.158690 11.273447 6.881579 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731840 4.781988 3.914749 4.692564 18 C 6.611853 4.330142 4.227557 3.662338 4.346442 19 C 10.264078 8.881977 8.853049 8.890330 9.230023 20 C 7.309185 5.297184 5.226718 4.916641 5.465134 21 C 8.284087 6.321269 6.463234 6.130110 6.765054 22 C 9.153073 7.397261 7.524139 7.324431 7.873303 23 C 9.153321 7.595889 7.556898 7.515573 7.904612 24 C 8.280353 6.770110 6.534334 6.570256 6.832696 25 C 7.315882 5.579825 5.285404 5.210332 5.525044 26 C 3.187442 2.502643 1.520224 2.534738 3.002054 27 C 3.550032 3.557785 2.529089 3.631870 3.688786 28 C 4.181297 4.690721 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211044 4.366358 3.844355 4.425840 4.668438 31 C 3.562089 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803421 5.819471 34 H 4.344878 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078769 5.685381 5.840865 4.953358 5.698307 37 H 8.525783 6.466331 6.754321 6.299348 7.053581 38 H 9.985312 8.252243 8.484251 8.258641 8.859305 39 H 8.535032 7.239673 6.881939 7.045991 7.166448 40 H 6.780919 5.113684 4.579128 4.582305 4.737394 41 H 3.848322 3.800560 2.722160 3.875281 3.838662 42 H 5.322074 6.092906 5.430977 6.189672 6.111662 43 H 4.878651 5.049174 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980580 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206269 6.707143 27 C 4.869413 7.215876 6.518811 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697227 29 C 6.577029 8.976720 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513291 6.828556 6.574302 11.409048 7.713493 32 H 6.746699 7.906518 7.008218 8.765005 7.076458 33 H 5.678327 7.567057 7.153447 11.179725 8.001358 34 H 2.419864 4.139246 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830651 10.570263 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363229 5.083690 4.955441 9.800542 6.064517 45 H 2.555790 3.869168 3.483059 8.044730 4.413091 46 H 2.756332 4.799407 4.170785 8.520721 5.052549 47 H 2.703540 4.533558 4.422009 9.434067 5.597925 48 H 3.435153 5.727327 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969650 9.001905 8.952579 7.852898 6.652474 27 C 8.630687 9.525119 9.274492 8.063489 6.994383 28 C 10.016996 10.909606 10.633865 9.402266 8.360060 29 C 10.782030 11.775748 11.626899 10.449277 9.323761 30 C 10.267618 11.364509 11.379547 10.294628 9.076253 31 C 8.911629 10.035007 10.112536 9.078757 7.825608 32 H 7.833495 8.262556 7.985578 7.237004 6.752373 33 H 9.006952 9.962066 10.018091 9.124999 8.078404 34 H 5.034723 5.924455 5.771272 4.663884 3.474738 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957415 8.575011 7.312901 6.347453 42 H 11.860703 12.842025 12.663807 11.466453 10.364405 43 H 11.002209 12.151964 12.249966 11.210269 9.958378 44 H 7.010198 8.165108 8.485535 7.726563 6.498072 45 H 5.332109 6.430305 6.739188 6.041058 4.859679 46 H 6.416949 7.395895 7.258207 6.091593 4.864247 47 H 6.812166 7.961311 8.093344 7.110863 5.799158 48 H 7.819360 8.911870 8.890890 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518661 5.426519 6.208432 6.996538 7.068760 33 H 3.021507 3.488296 3.856521 3.849263 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271936 8.291476 9.588156 10.018417 9.197712 37 H 8.273036 9.075981 10.449156 11.099936 10.460600 38 H 9.977497 10.544084 11.929472 12.766789 12.311239 39 H 8.079406 8.103769 9.386937 10.526608 10.514689 40 H 5.843028 6.072481 7.416201 8.426694 8.268094 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954012 4.025624 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330316 3.686161 4.787793 5.493328 5.259844 47 H 4.009939 4.749543 5.680968 6.004333 5.435864 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379479 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962743 4.917595 0.000000 35 H 2.820979 7.100333 4.723517 3.483238 0.000000 36 H 7.827506 8.709914 8.492814 5.178803 5.218628 37 H 9.080974 8.294911 9.184191 5.563717 6.814670 38 H 10.967076 9.010714 10.799631 6.946766 8.936831 39 H 9.377401 7.290218 9.403187 4.963133 8.061233 40 H 7.075558 6.407525 7.500467 2.706053 5.604039 41 H 3.371138 5.065899 4.067389 3.174848 4.530689 42 H 3.392059 7.756111 4.611527 6.933902 6.070354 43 H 2.137623 7.874472 3.951332 6.553312 4.571486 44 H 2.793325 5.162499 2.691729 3.639878 2.570029 45 H 4.094746 4.608418 3.796235 2.550676 3.053241 46 H 4.261330 7.302312 6.149639 2.621645 3.063677 47 H 4.435081 8.525005 6.747796 3.870364 2.518517 48 H 3.081857 7.766877 5.619697 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324999 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735951 9.997406 7.251273 5.383586 42 H 11.086562 12.184474 13.837500 11.501682 9.447779 43 H 9.711806 11.111837 13.067890 11.482242 9.190487 44 H 5.969983 7.012848 8.966429 8.252739 6.073700 45 H 4.768284 5.425332 7.242689 6.626236 4.572176 46 H 5.815615 6.862952 8.427187 6.311205 3.969924 47 H 5.433505 7.012981 8.901668 7.516338 5.117789 48 H 6.732508 8.112565 9.909021 8.020447 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950429 4.504919 0.000000 45 H 4.540653 7.163325 6.065252 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759627 4.397999 47 H 4.917460 6.927964 6.017023 4.916233 4.842944 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948233096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404290289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1432 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000109 -0.000003181 -0.000002050 2 9 -0.000000458 -0.000001525 -0.000000899 3 9 0.000002242 0.000002965 0.000001411 4 8 0.000000659 0.000000840 0.000000281 5 7 -0.000002204 0.000000828 0.000000780 6 7 -0.000002124 0.000001350 0.000001683 7 7 -0.000003062 0.000002194 0.000002243 8 7 0.000000464 -0.000000954 -0.000000771 9 7 0.000000000 0.000001723 0.000001113 10 6 -0.000002763 0.000002410 0.000002076 11 6 -0.000002186 0.000001384 0.000001376 12 6 -0.000001578 -0.000000544 0.000000087 13 6 0.000000255 -0.000000082 -0.000000098 14 6 0.000000777 -0.000001378 -0.000000929 15 6 0.000002430 -0.000001030 -0.000001220 16 6 0.000000239 -0.000001586 -0.000001288 17 6 -0.000000484 -0.000002703 -0.000001737 18 6 -0.000000058 -0.000001569 -0.000000872 19 6 -0.000000006 0.000001157 0.000000738 20 6 0.000000004 -0.000000868 -0.000000481 21 6 -0.000000790 -0.000001280 -0.000000701 22 6 -0.000000677 -0.000000685 -0.000000289 23 6 -0.000000075 0.000000515 0.000000350 24 6 0.000000740 0.000000942 0.000000476 25 6 0.000000760 0.000000245 0.000000040 26 6 0.000000537 0.000000328 0.000000117 27 6 0.000001346 0.000001454 0.000000588 28 6 0.000001560 0.000001838 0.000000884 29 6 0.000001247 0.000001140 0.000000448 30 6 0.000000591 -0.000000019 -0.000000182 31 6 0.000000133 -0.000000353 -0.000000274 32 1 -0.000003120 0.000003094 0.000002750 33 1 -0.000002316 0.000000795 0.000001117 34 1 0.000000534 0.000000455 0.000000257 35 1 0.000000381 -0.000001960 -0.000001392 36 1 -0.000000730 -0.000003412 -0.000002039 37 1 -0.000001422 -0.000002141 -0.000001102 38 1 -0.000001374 -0.000000992 -0.000000349 39 1 0.000001332 0.000001816 0.000000887 40 1 0.000001315 0.000000643 0.000000077 41 1 0.000001538 0.000002035 0.000000978 42 1 0.000001494 0.000001467 0.000000630 43 1 0.000000238 -0.000000609 -0.000000454 44 1 -0.000001873 -0.000000984 -0.000000278 45 1 -0.000001755 -0.000000669 0.000000030 46 1 0.000002800 -0.000000355 -0.000000899 47 1 0.000002827 -0.000001903 -0.000001915 48 1 0.000002722 -0.000000839 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000045 Search for a local minimum. Step number 89 out of a maximum of 270 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 89 DE= -2.05D-11 DEPred=-8.34D-12 R= 2.45D+00 Trust test= 2.45D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00302 0.00362 0.00496 0.00683 Eigenvalues --- 0.00872 0.00977 0.01494 0.01589 0.01653 Eigenvalues --- 0.01817 0.01911 0.02045 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02237 0.02243 0.02281 0.02308 0.02457 Eigenvalues --- 0.02492 0.02581 0.03240 0.03566 0.04584 Eigenvalues --- 0.04809 0.04883 0.05149 0.05529 0.05552 Eigenvalues --- 0.05642 0.06039 0.06652 0.06678 0.07197 Eigenvalues --- 0.07632 0.08447 0.08463 0.09442 0.12540 Eigenvalues --- 0.15090 0.15618 0.15786 0.15895 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16028 0.16087 0.16121 0.16959 0.18106 Eigenvalues --- 0.19322 0.20184 0.20913 0.21998 0.22134 Eigenvalues --- 0.22727 0.22981 0.23463 0.23661 0.23959 Eigenvalues --- 0.24392 0.24714 0.24924 0.24957 0.25028 Eigenvalues --- 0.25119 0.25734 0.25769 0.25914 0.27291 Eigenvalues --- 0.28355 0.29403 0.30194 0.30408 0.30769 Eigenvalues --- 0.32638 0.33567 0.34382 0.34470 0.34537 Eigenvalues --- 0.34667 0.34707 0.34964 0.35147 0.35306 Eigenvalues --- 0.35361 0.35390 0.35400 0.35434 0.35471 Eigenvalues --- 0.35792 0.35919 0.36054 0.36571 0.37397 Eigenvalues --- 0.40217 0.41247 0.42095 0.42306 0.42512 Eigenvalues --- 0.43125 0.43779 0.45375 0.46068 0.46471 Eigenvalues --- 0.46646 0.46951 0.47071 0.47259 0.47490 Eigenvalues --- 0.47977 0.48100 0.49284 0.49719 0.52192 Eigenvalues --- 0.52823 0.54125 0.54441 0.55947 0.59373 Eigenvalues --- 0.63942 0.67732 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.78968502D-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= 2.47485130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002321 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 -0.00000 0.00000 -0.00001 -0.00001 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00001 -0.00001 -0.80428 D65 -1.81028 -0.00000 0.00000 -0.00001 -0.00001 -1.81030 D66 1.33009 -0.00000 0.00000 -0.00001 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3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.266183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995905 7.980909 6.702272 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456006 9.486255 0.047738 4 8 0 1.048791 8.394538 4.499218 5 7 0 1.085108 11.153081 5.099839 6 7 0 2.101565 10.866824 5.939407 7 7 0 2.715596 12.471335 4.466381 8 7 0 -0.528667 7.361634 6.475025 9 7 0 3.815384 4.272236 11.916708 10 6 0 3.051859 11.684269 5.520917 11 6 0 1.469563 12.101888 4.227249 12 6 0 -0.145206 10.402450 5.142133 13 6 0 -0.085431 9.167043 4.200852 14 6 0 -1.387755 8.319432 4.369445 15 6 0 -1.374612 7.097051 3.444432 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201513 7.295690 8.059297 18 6 0 -0.887685 7.036533 7.763088 19 6 0 3.017358 4.743800 11.213988 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089389 6.421229 10.051809 22 6 0 0.857904 5.858351 10.892276 23 6 0 2.035991 5.322355 10.351025 24 6 0 2.253836 5.357306 8.966500 25 6 0 1.297084 5.919445 8.134983 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328127 2.028195 28 6 0 1.343976 9.807276 0.734078 29 6 0 0.385404 10.606025 0.126390 30 6 0 -0.757881 10.929726 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021021 11.717461 5.999910 33 1 0 0.817799 12.487739 3.456417 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243730 8.952909 4.122440 36 1 0 -2.739546 7.102795 8.976854 37 1 0 -0.985786 6.855644 10.483153 38 1 0 0.698129 5.838353 11.965391 39 1 0 3.166889 4.942126 8.552155 40 1 0 1.457173 5.942053 7.062402 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533520 10.963864 -0.886766 43 1 0 -1.539960 11.550720 0.427232 44 1 0 -0.972775 11.058199 4.869081 45 1 0 -0.281769 10.076399 6.174460 46 1 0 -0.494566 6.482806 3.647961 47 1 0 -2.270149 6.489640 3.598489 48 1 0 -1.344981 7.410119 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866805 5.493760 2.823406 0.000000 6 N 5.907171 5.167365 6.061630 3.048716 1.349074 7 N 7.601604 5.285944 5.338773 4.404497 2.190333 8 N 2.553900 5.228561 7.398128 2.731131 4.344015 9 N 9.345494 12.620230 13.034813 8.925613 10.063306 10 C 7.189292 5.813293 5.928068 3.984780 2.080283 11 C 6.561145 3.982408 5.028212 3.741050 1.345160 12 C 4.052701 3.007086 5.792977 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804662 5.649731 2.944304 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246396 17 C 1.715255 6.298879 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284957 19 C 8.184973 11.505574 12.144593 7.892482 9.066161 20 C 3.980358 7.582251 9.429883 4.688936 5.977464 21 C 4.701046 8.665367 10.768233 6.001722 6.949235 22 C 6.075626 9.886381 11.546411 6.880398 7.850994 23 C 6.760272 10.151401 11.120801 6.682554 7.904208 24 C 6.290453 9.249935 9.830229 5.534755 7.064559 25 C 4.973133 7.935805 8.914525 4.405284 6.053757 26 C 5.253764 2.376527 3.627470 2.356603 2.962337 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082923 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052133 30 C 6.923780 2.347130 3.613629 4.795718 4.636486 31 C 5.591253 1.356130 4.072672 3.683523 3.629766 32 H 7.980751 6.887597 6.546442 4.704045 3.122217 33 H 6.737317 3.365105 4.828222 4.230259 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221682 35 H 2.857636 2.264066 6.243010 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005774 6.787049 37 H 4.427398 8.674009 11.298846 6.505011 7.192817 38 H 6.777673 10.747558 12.586809 7.899416 8.690908 39 H 7.115919 9.693868 9.668483 5.729903 7.404610 40 H 4.910858 7.321508 7.922408 3.570906 5.580761 41 H 6.562427 4.515194 2.593464 2.246668 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014939 43 H 7.364744 2.559586 4.513732 5.765777 5.374231 44 H 4.113801 2.312376 6.121511 3.364315 2.072953 45 H 3.469323 3.842018 6.736498 2.721301 2.045092 46 H 4.222538 4.647729 5.539692 2.600252 5.139532 47 H 3.519102 4.381247 6.627524 3.931325 5.937970 48 H 4.645659 3.477943 4.927410 3.334113 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414902 6.377220 0.000000 9 N 9.063879 11.132931 7.617551 0.000000 10 C 1.321517 1.358158 5.693475 9.819743 0.000000 11 C 2.203699 1.321466 5.613860 11.222036 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465221 13 C 3.270287 4.339885 2.937316 9.935288 4.233389 14 C 4.596665 5.838252 2.467564 10.020660 5.688425 15 C 5.702621 6.830601 3.157550 10.329333 6.704326 16 C 4.700650 6.391757 1.303979 8.880388 5.958218 17 C 5.980252 7.992141 2.304926 7.760409 7.300747 18 C 5.189658 7.306777 1.376115 6.856585 6.492209 19 C 8.133345 10.263336 6.471871 1.163200 8.976768 20 C 5.554463 7.784811 2.454832 5.389838 6.772989 21 C 6.440143 8.698778 3.724341 4.831487 7.622074 22 C 7.152790 9.406099 4.867705 3.508833 8.222302 23 C 7.085748 9.284333 5.075383 2.592364 8.052073 24 C 6.288184 8.430522 4.238762 3.509920 7.248402 25 C 5.472139 7.641864 2.858101 4.832864 6.568544 26 C 3.967337 4.235141 4.396091 11.257935 4.550646 27 C 4.298801 4.257278 5.160078 11.410079 4.602542 28 C 5.365820 4.786297 6.515091 12.719895 5.417913 29 C 6.066662 5.267323 7.187959 13.816412 6.113387 30 C 5.836928 5.245071 6.664132 13.699682 6.073651 31 C 4.857156 4.749567 5.331943 12.486021 5.343213 32 H 2.100370 2.150389 6.316536 9.512212 1.081578 33 H 3.231201 2.149868 6.099338 12.167849 3.146228 34 H 3.226172 4.967934 1.880403 8.087026 4.335215 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843271 8.883928 3.348751 7.721523 8.153145 37 H 6.801980 9.024287 4.065719 5.637403 8.015109 38 H 7.972931 10.212824 5.828339 3.488893 9.013657 39 H 6.562272 8.578241 4.881150 3.491349 7.393113 40 H 5.092124 7.138241 2.510734 5.649224 6.155667 41 H 4.081886 4.318746 4.905998 10.595724 4.390998 42 H 7.004628 5.974120 8.264397 14.814772 6.922385 43 H 6.641723 5.939025 7.426099 14.617254 6.859173 44 H 3.260949 3.970290 4.054735 10.892420 4.124868 45 H 2.521963 4.199696 2.742489 9.135009 3.758382 46 H 5.586612 6.843788 2.960708 9.583031 6.568128 47 H 6.614493 7.835278 3.473844 10.542456 7.681384 48 H 6.030951 6.810604 4.158686 11.273438 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731829 4.781984 3.914749 4.692569 18 C 6.611853 4.330136 4.227554 3.662337 4.346441 19 C 10.264095 8.881979 8.853048 8.890328 9.230016 20 C 7.309191 5.297181 5.226716 4.916640 5.465131 21 C 8.284064 6.321246 6.463220 6.130105 6.765055 22 C 9.153057 7.397243 7.524127 7.324427 7.873302 23 C 9.153335 7.595890 7.556897 7.515571 7.904606 24 C 8.280396 6.770130 6.534345 6.570258 6.832685 25 C 7.315923 5.579847 5.285417 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550038 3.557783 2.529089 3.631872 3.688791 28 C 4.181299 4.690719 3.804158 4.784550 4.699154 29 C 4.497783 5.047838 4.346676 5.135768 5.140034 30 C 4.211038 4.366357 3.844356 4.425841 4.668441 31 C 3.562085 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592410 7.549272 33 H 1.080677 2.849114 3.520942 4.803423 5.819478 34 H 4.344892 2.658618 1.921397 2.477938 3.055812 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685368 5.840860 4.953359 5.698314 37 H 8.525734 6.466289 6.754296 6.299339 7.053585 38 H 9.985280 8.252214 8.484233 8.258635 8.859307 39 H 8.535099 7.239707 6.881959 7.045995 7.166434 40 H 6.780989 5.113726 4.579155 4.582310 4.737377 41 H 3.848331 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092904 5.430977 6.189674 6.111667 43 H 4.878642 5.049174 4.694441 5.099552 5.382007 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091173 2.181882 2.751040 4.186153 46 H 5.980590 4.209301 2.770958 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769075 4.233952 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206269 6.707141 27 C 4.869414 7.215875 6.518810 10.425981 7.312501 28 C 6.129794 8.516888 7.878090 11.758720 8.697226 29 C 6.577030 8.976718 8.525326 12.815135 9.497481 30 C 5.864280 8.200380 7.933934 12.645333 9.045845 31 C 4.513290 6.828552 6.574299 11.409048 7.713492 32 H 6.746706 7.906520 7.008229 8.765039 7.076476 33 H 5.678325 7.567042 7.153443 11.179739 8.001360 34 H 2.419864 4.139244 3.115771 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048281 9.605400 13.830650 10.570262 43 H 6.509120 8.763067 8.638179 13.544645 9.826012 44 H 3.363222 5.083675 4.955433 9.800543 6.064512 45 H 2.555790 3.869157 3.483053 8.044731 4.413088 46 H 2.756332 4.799410 4.170783 8.520711 5.052544 47 H 2.703543 4.533568 4.422012 9.434061 5.597925 48 H 3.435154 5.727332 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952578 7.852910 6.652486 27 C 8.630674 9.525107 9.274491 8.063502 6.994397 28 C 10.016983 10.909594 10.633864 9.402278 8.360073 29 C 10.782017 11.775736 11.626899 10.449288 9.323773 30 C 10.267605 11.364498 11.379546 10.294638 9.076264 31 C 8.911615 10.034995 10.112535 9.078768 7.825619 32 H 7.833481 8.262549 7.985608 7.237069 6.752434 33 H 9.006927 9.962048 10.018102 9.125037 8.078440 34 H 5.034710 5.924444 5.771270 4.663895 3.474753 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939965 4.261353 5.278642 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179263 8.957403 8.575010 7.312914 6.347467 42 H 11.860690 12.842013 12.663806 11.466465 10.364417 43 H 11.002196 12.151953 12.249965 11.210279 9.958389 44 H 7.010174 8.165089 8.485535 7.726580 6.498090 45 H 5.332084 6.430285 6.739187 6.041077 4.859702 46 H 6.416949 7.395892 7.258198 6.091578 4.864232 47 H 6.812176 7.961318 8.093340 7.110848 5.799143 48 H 7.819359 8.911867 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518652 5.426503 6.208410 6.996515 7.068743 33 H 3.021518 3.488313 3.856536 3.849271 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271932 8.291474 9.588155 10.018415 9.197708 37 H 8.273012 9.075958 10.449132 11.099912 10.460575 38 H 9.977479 10.544065 11.929453 12.766770 12.311221 39 H 8.079427 8.103791 9.386960 10.526629 10.514709 40 H 5.843054 6.072509 7.416228 8.426718 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465900 5.684472 6.107763 5.412154 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379468 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962754 4.917609 0.000000 35 H 2.820977 7.100334 4.723512 3.483238 0.000000 36 H 7.827502 8.709914 8.492795 5.178800 5.218629 37 H 9.080950 8.294869 9.184141 5.563696 6.814661 38 H 10.967058 9.010687 10.799597 6.946750 8.936826 39 H 9.377420 7.290313 9.403247 4.963152 8.061238 40 H 7.075581 6.407616 7.500529 2.706086 5.604045 41 H 3.371138 5.065884 4.067409 3.174849 4.530690 42 H 3.392059 7.756086 4.611534 6.933902 6.070354 43 H 2.137623 7.874455 3.951328 6.553312 4.571485 44 H 2.793325 5.162499 2.691721 3.639878 2.570027 45 H 4.094747 4.608421 3.796231 2.550677 3.053245 46 H 4.261334 7.302315 6.149652 2.621641 3.063677 47 H 4.435081 8.525008 6.747800 3.870362 2.518516 48 H 3.081860 7.766872 5.619705 3.722213 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735928 9.997387 7.251297 5.383617 42 H 11.086560 12.184449 13.837481 11.501704 9.447803 43 H 9.711801 11.111813 13.067872 11.482261 9.190508 44 H 5.969967 7.012805 8.966400 8.252770 6.073735 45 H 4.768271 5.425287 7.242659 6.626269 4.572218 46 H 5.815619 6.862955 8.427187 6.311186 3.969901 47 H 5.433517 7.012999 8.901680 7.516315 5.117761 48 H 6.732514 8.112566 9.909020 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540650 7.163323 6.065253 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759626 4.397999 47 H 4.917465 6.927968 6.017024 4.916230 4.842947 48 H 3.562378 5.190807 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737925 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948875008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404932076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2567 457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2185. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000003127 -0.000001962 2 9 -0.000000441 -0.000001509 -0.000000902 3 9 0.000002323 0.000002927 0.000001371 4 8 0.000000709 0.000000799 0.000000428 5 7 -0.000002103 0.000000797 0.000001071 6 7 -0.000002360 0.000001516 0.000001450 7 7 -0.000002730 0.000002381 0.000002174 8 7 0.000000381 -0.000000917 -0.000000779 9 7 0.000000018 0.000001709 0.000001124 10 6 -0.000002805 0.000002259 0.000002210 11 6 -0.000002529 0.000001035 0.000001358 12 6 -0.000001386 -0.000000323 0.000000075 13 6 0.000000020 -0.000000062 -0.000000146 14 6 0.000000835 -0.000001223 -0.000001069 15 6 0.000002370 -0.000001077 -0.000001276 16 6 0.000000530 -0.000001784 -0.000001113 17 6 -0.000000399 -0.000002744 -0.000001737 18 6 0.000000003 -0.000001535 -0.000001018 19 6 -0.000000047 0.000001190 0.000000727 20 6 -0.000000042 -0.000000826 -0.000000616 21 6 -0.000000805 -0.000001330 -0.000000640 22 6 -0.000000774 -0.000000669 -0.000000246 23 6 0.000000053 0.000000451 0.000000334 24 6 0.000000757 0.000000960 0.000000504 25 6 0.000000750 0.000000319 -0.000000002 26 6 0.000000582 0.000000263 0.000000049 27 6 0.000001235 0.000001444 0.000000701 28 6 0.000001493 0.000001881 0.000000884 29 6 0.000001268 0.000001121 0.000000427 30 6 0.000000520 -0.000000011 -0.000000090 31 6 0.000000207 -0.000000402 -0.000000307 32 1 -0.000003068 0.000003108 0.000002766 33 1 -0.000002308 0.000000878 0.000001066 34 1 0.000000570 0.000000472 0.000000156 35 1 0.000000397 -0.000001973 -0.000001379 36 1 -0.000000800 -0.000003383 -0.000002049 37 1 -0.000001423 -0.000002204 -0.000001088 38 1 -0.000001395 -0.000001022 -0.000000346 39 1 0.000001350 0.000001856 0.000000879 40 1 0.000001342 0.000000656 0.000000136 41 1 0.000001542 0.000002033 0.000000965 42 1 0.000001498 0.000001473 0.000000608 43 1 0.000000239 -0.000000600 -0.000000454 44 1 -0.000001874 -0.000001024 -0.000000199 45 1 -0.000001745 -0.000000697 -0.000000075 46 1 0.000002822 -0.000000356 -0.000000887 47 1 0.000002838 -0.000001888 -0.000001902 48 1 0.000002719 -0.000000842 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000031 Search for a local minimum. Step number 90 out of a maximum of 270 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 90 DE= 5.00D-12 DEPred=-1.27D-11 R=-3.95D-01 Trust test=-3.95D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00304 0.00318 0.00450 0.00707 Eigenvalues --- 0.00869 0.00972 0.01501 0.01585 0.01653 Eigenvalues --- 0.01817 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02280 0.02308 0.02458 Eigenvalues --- 0.02492 0.02577 0.03239 0.03566 0.04586 Eigenvalues --- 0.04806 0.04882 0.05147 0.05532 0.05558 Eigenvalues --- 0.05641 0.06036 0.06647 0.06686 0.07279 Eigenvalues --- 0.07673 0.08443 0.08475 0.09442 0.12560 Eigenvalues --- 0.15153 0.15663 0.15789 0.15897 0.15979 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16031 0.16085 0.16128 0.17013 0.18096 Eigenvalues --- 0.19339 0.20214 0.20843 0.22006 0.22144 Eigenvalues --- 0.22701 0.22982 0.23462 0.23659 0.23966 Eigenvalues --- 0.24407 0.24718 0.24931 0.24959 0.25031 Eigenvalues --- 0.25120 0.25743 0.25776 0.25912 0.27345 Eigenvalues --- 0.28348 0.29419 0.30195 0.30428 0.30777 Eigenvalues --- 0.32667 0.33584 0.34394 0.34473 0.34543 Eigenvalues --- 0.34670 0.34718 0.34964 0.35155 0.35306 Eigenvalues --- 0.35361 0.35390 0.35399 0.35434 0.35470 Eigenvalues --- 0.35799 0.35919 0.36061 0.36568 0.37397 Eigenvalues --- 0.40231 0.41238 0.42106 0.42305 0.42528 Eigenvalues --- 0.43163 0.43771 0.45376 0.46129 0.46476 Eigenvalues --- 0.46634 0.46950 0.47102 0.47247 0.47501 Eigenvalues --- 0.47972 0.48137 0.49294 0.49804 0.52251 Eigenvalues --- 0.52869 0.54133 0.54418 0.55989 0.59396 Eigenvalues --- 0.64027 0.67759 1.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.34313553D-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= 2.56930006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 -0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00001 0.00001 0.09619 D14 -1.56140 0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47102 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00002 -0.00002 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00002 -0.00002 -2.71804 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.057667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980903 6.702272 2 9 0 -2.021071 10.794856 2.824872 3 9 0 2.455992 9.486237 0.047728 4 8 0 1.048788 8.394541 4.499216 5 7 0 1.085116 11.153077 5.099841 6 7 0 2.101565 10.866820 5.939418 7 7 0 2.715621 12.471311 4.466380 8 7 0 -0.528668 7.361642 6.475027 9 7 0 3.815390 4.272251 11.916711 10 6 0 3.051869 11.684252 5.520926 11 6 0 1.469586 12.101872 4.227243 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319439 4.369447 15 6 0 -1.374621 7.097059 3.444433 16 6 0 -1.518757 7.871979 5.797059 17 6 0 -2.201517 7.295683 8.059295 18 6 0 -0.887687 7.036533 7.763088 19 6 0 3.017363 4.743812 11.213990 20 6 0 0.112754 6.453841 8.663788 21 6 0 -0.089407 6.421193 10.051806 22 6 0 0.857887 5.858319 10.892273 23 6 0 2.035994 5.322363 10.351027 24 6 0 2.253858 5.357352 8.966506 25 6 0 1.297104 5.919487 8.134988 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328120 2.028189 28 6 0 1.343966 9.807266 0.734072 29 6 0 0.385396 10.606018 0.126385 30 6 0 -0.757885 10.929727 0.851248 31 6 0 -0.900403 10.449183 2.143916 32 1 0 4.021028 11.717441 5.999926 33 1 0 0.817831 12.487722 3.456402 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739552 7.102783 8.976850 37 1 0 -0.985821 6.855575 10.483148 38 1 0 0.698097 5.838292 11.965385 39 1 0 3.166927 4.942204 8.552164 40 1 0 1.457208 5.942123 7.062411 41 1 0 1.969908 8.712415 2.474862 42 1 0 0.533510 10.963854 -0.886772 43 1 0 -1.539962 11.550724 0.427232 44 1 0 -0.972768 11.058208 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494575 6.482812 3.647957 47 1 0 -2.270159 6.489649 3.598494 48 1 0 -1.344995 7.410128 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794557 0.000000 5 N 5.411584 3.866807 5.493769 2.823401 0.000000 6 N 5.907174 5.167368 6.061653 3.048719 1.349074 7 N 7.601615 5.285952 5.338778 4.404482 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344010 9 N 9.345495 12.620229 13.034814 8.925614 10.063294 10 C 7.189297 5.813299 5.928089 3.984774 2.080283 11 C 6.561159 3.982414 5.028209 3.741035 1.345160 12 C 4.052713 3.007084 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879463 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441155 3.831198 15 C 3.744765 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944303 5.868545 18 C 2.542001 6.308370 8.758312 4.030754 5.284958 19 C 8.184974 11.505574 12.144593 7.892483 9.066150 20 C 3.980358 7.582253 9.429883 4.688937 5.977461 21 C 4.701046 8.665381 10.768246 6.001736 6.949259 22 C 6.075625 9.886392 11.546423 6.880410 7.851011 23 C 6.760274 10.151402 11.120801 6.682555 7.904199 24 C 6.290455 9.249926 9.830216 5.534743 7.064523 25 C 4.973136 7.935795 8.914511 4.405268 6.053721 26 C 5.253767 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355306 4.944934 5.052142 30 C 6.923784 2.347130 3.613629 4.795718 4.636494 31 C 5.591258 1.356130 4.072672 3.683523 3.629771 32 H 7.980752 6.887603 6.546469 4.704041 3.122217 33 H 6.737336 3.365113 4.828203 4.230241 2.133918 34 H 4.084737 4.770614 5.746292 0.978242 3.221676 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787059 37 H 4.427397 8.674034 11.298870 6.505036 7.192865 38 H 6.777671 10.747576 12.586829 7.899435 8.690940 39 H 7.115922 9.693850 9.668459 5.729880 7.404554 40 H 4.910863 7.321487 7.922379 3.570872 5.580697 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989638 6.014949 43 H 7.364749 2.559586 4.513732 5.765777 5.374238 44 H 4.113818 2.312374 6.121513 3.364315 2.072954 45 H 3.469334 3.842014 6.736502 2.721302 2.045092 46 H 4.222533 4.647728 5.539680 2.600253 5.139530 47 H 3.519089 4.381249 6.627517 3.931326 5.937969 48 H 4.645651 3.477942 4.927405 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377209 0.000000 9 N 9.063861 11.132902 7.617552 0.000000 10 C 1.321517 1.358158 5.693462 9.819714 0.000000 11 C 2.203699 1.321466 5.613852 11.222017 2.086058 12 C 2.428839 3.594595 3.342185 9.957942 3.465220 13 C 3.270291 4.339881 2.937316 9.935288 4.233389 14 C 4.596665 5.838248 2.467565 10.020662 5.688422 15 C 5.702624 6.830595 3.157553 10.329340 6.704325 16 C 4.700646 6.391754 1.303979 8.880389 5.958213 17 C 5.980252 7.992147 2.304925 7.760410 7.300748 18 C 5.189653 7.306772 1.376115 6.856586 6.492202 19 C 8.133328 10.263310 6.471873 1.163200 8.976741 20 C 5.554453 7.784799 2.454832 5.389838 6.772975 21 C 6.440163 8.698798 3.724344 4.831487 7.622092 22 C 7.152803 9.406112 4.867708 3.508833 8.222313 23 C 7.085732 9.284310 5.075384 2.592364 8.052050 24 C 6.288139 8.430466 4.238760 3.509920 7.248345 25 C 5.472093 7.641811 2.858098 4.832864 6.568489 26 C 3.967348 4.235142 4.396091 11.257935 4.550654 27 C 4.298819 4.257278 5.160077 11.410080 4.602556 28 C 5.365840 4.786303 6.515090 12.719896 5.417932 29 C 6.066680 5.267334 7.187958 13.816412 6.113406 30 C 5.836941 5.245083 6.664132 13.699682 6.073666 31 C 4.857166 4.749575 5.331944 12.486021 5.343224 32 H 2.100370 2.150389 6.316521 9.512176 1.081578 33 H 3.231201 2.149868 6.099332 12.167833 3.146228 34 H 3.226168 4.967918 1.880402 8.087027 4.335204 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843273 8.883937 3.348751 7.721526 8.153148 37 H 6.802024 9.024337 4.065726 5.637402 8.015155 38 H 7.972961 10.212856 5.828343 3.488893 9.013687 39 H 6.562204 8.578156 4.881147 3.491350 7.393028 40 H 5.092048 7.138157 2.510728 5.649224 6.155580 41 H 4.081904 4.318741 4.905995 10.595725 4.391009 42 H 7.004647 5.974133 8.264396 14.814772 6.922406 43 H 6.641735 5.939039 7.426100 14.617254 6.859188 44 H 3.260947 3.970295 4.054738 10.892419 4.124868 45 H 2.521959 4.199696 2.742488 9.135008 3.758379 46 H 5.586614 6.843777 2.960714 9.583041 6.568124 47 H 6.614493 7.835273 3.473846 10.542462 7.681382 48 H 6.030957 6.810602 4.158690 11.273447 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731840 4.781988 3.914749 4.692565 18 C 6.611853 4.330142 4.227557 3.662338 4.346442 19 C 10.264077 8.881977 8.853049 8.890330 9.230023 20 C 7.309185 5.297184 5.226718 4.916641 5.465134 21 C 8.284088 6.321270 6.463235 6.130110 6.765054 22 C 9.153074 7.397262 7.524139 7.324431 7.873303 23 C 9.153321 7.595890 7.556899 7.515573 7.904612 24 C 8.280352 6.770110 6.534334 6.570256 6.832696 25 C 7.315881 5.579825 5.285404 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002054 27 C 3.550032 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690721 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211044 4.366358 3.844355 4.425840 4.668438 31 C 3.562089 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157926 6.592407 7.549271 33 H 1.080677 2.849115 3.520933 4.803421 5.819470 34 H 4.344878 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746769 2.170312 1.093160 2.158535 36 H 8.078769 5.685380 5.840865 4.953358 5.698307 37 H 8.525785 6.466332 6.754322 6.299348 7.053580 38 H 9.985313 8.252244 8.484252 8.258641 8.859305 39 H 8.535031 7.239673 6.881938 7.045991 7.166448 40 H 6.780917 5.113683 4.579127 4.582305 4.737394 41 H 3.848321 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092906 5.430977 6.189672 6.111661 43 H 4.878651 5.049174 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980579 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206269 6.707143 27 C 4.869413 7.215876 6.518810 10.425981 7.312502 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976720 8.525327 12.815135 9.497482 30 C 5.864281 8.200383 7.933936 12.645333 9.045847 31 C 4.513291 6.828556 6.574302 11.409048 7.713494 32 H 6.746699 7.906517 7.008218 8.765005 7.076458 33 H 5.678327 7.567057 7.153447 11.179725 8.001358 34 H 2.419864 4.139246 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605402 13.830651 10.570263 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363229 5.083689 4.955441 9.800542 6.064517 45 H 2.555790 3.869168 3.483059 8.044730 4.413092 46 H 2.756333 4.799407 4.170785 8.520721 5.052549 47 H 2.703540 4.533558 4.422008 9.434066 5.597925 48 H 3.435153 5.727327 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969651 9.001905 8.952579 7.852898 6.652473 27 C 8.630687 9.525119 9.274492 8.063489 6.994383 28 C 10.016996 10.909606 10.633865 9.402266 8.360059 29 C 10.782030 11.775748 11.626899 10.449276 9.323761 30 C 10.267619 11.364510 11.379547 10.294627 9.076252 31 C 8.911630 10.035007 10.112536 9.078757 7.825608 32 H 7.833495 8.262556 7.985578 7.237003 6.752372 33 H 9.006953 9.962066 10.018091 9.124998 8.078403 34 H 5.034723 5.924455 5.771272 4.663883 3.474738 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957415 8.575010 7.312901 6.347452 42 H 11.860704 12.842026 12.663807 11.466453 10.364405 43 H 11.002210 12.151965 12.249966 11.210269 9.958378 44 H 7.010199 8.165109 8.485536 7.726563 6.498072 45 H 5.332110 6.430306 6.739188 6.041058 4.859679 46 H 6.416949 7.395895 7.258207 6.091593 4.864247 47 H 6.812166 7.961311 8.093344 7.110863 5.799158 48 H 7.819360 8.911870 8.890890 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518662 5.426520 6.208433 6.996539 7.068761 33 H 3.021506 3.488295 3.856520 3.849262 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271936 8.291475 9.588156 10.018417 9.197712 37 H 8.273037 9.075982 10.449157 11.099937 10.460601 38 H 9.977497 10.544084 11.929472 12.766790 12.311240 39 H 8.079406 8.103768 9.386936 10.526607 10.514689 40 H 5.843027 6.072480 7.416200 8.426693 8.268094 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954012 4.025624 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330315 3.686160 4.787792 5.493328 5.259844 47 H 4.009939 4.749543 5.680968 6.004333 5.435864 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379480 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962743 4.917594 0.000000 35 H 2.820979 7.100333 4.723517 3.483238 0.000000 36 H 7.827506 8.709913 8.492814 5.178803 5.218628 37 H 9.080975 8.294912 9.184193 5.563718 6.814670 38 H 10.967077 9.010714 10.799632 6.946766 8.936832 39 H 9.377400 7.290216 9.403185 4.963132 8.061232 40 H 7.075558 6.407523 7.500465 2.706052 5.604039 41 H 3.371138 5.065900 4.067388 3.174848 4.530688 42 H 3.392059 7.756112 4.611526 6.933902 6.070354 43 H 2.137623 7.874473 3.951332 6.553311 4.571486 44 H 2.793325 5.162499 2.691730 3.639878 2.570030 45 H 4.094746 4.608418 3.796235 2.550676 3.053240 46 H 4.261330 7.302312 6.149637 2.621645 3.063677 47 H 4.435081 8.525005 6.747796 3.870364 2.518517 48 H 3.081857 7.766877 5.619696 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324999 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735951 9.997406 7.251272 5.383585 42 H 11.086561 12.184474 13.837501 11.501681 9.447778 43 H 9.711805 11.111838 13.067891 11.482241 9.190486 44 H 5.969982 7.012850 8.966430 8.252739 6.073699 45 H 4.768283 5.425333 7.242691 6.626235 4.572175 46 H 5.815615 6.862952 8.427187 6.311205 3.969924 47 H 5.433505 7.012980 8.901667 7.516337 5.117789 48 H 6.732508 8.112565 9.909021 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950429 4.504919 0.000000 45 H 4.540653 7.163325 6.065252 1.773537 0.000000 46 H 3.524338 6.457590 6.095050 4.759628 4.397999 47 H 4.917459 6.927964 6.017024 4.916233 4.842944 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948332283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404389472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000181 -0.000003163 -0.000002075 2 9 -0.000000434 -0.000001529 -0.000000914 3 9 0.000002256 0.000002961 0.000001395 4 8 0.000000619 0.000000846 0.000000276 5 7 -0.000002001 0.000000864 0.000000809 6 7 -0.000002250 0.000001420 0.000001550 7 7 -0.000003026 0.000002351 0.000002097 8 7 0.000000375 -0.000000963 -0.000000648 9 7 -0.000000022 0.000001737 0.000001094 10 6 -0.000002788 0.000002213 0.000002269 11 6 -0.000002397 0.000001247 0.000001434 12 6 -0.000001536 -0.000000504 0.000000100 13 6 0.000000302 -0.000000041 -0.000000123 14 6 0.000000761 -0.000001397 -0.000000951 15 6 0.000002449 -0.000001023 -0.000001215 16 6 0.000000341 -0.000001611 -0.000001252 17 6 -0.000000419 -0.000002726 -0.000001708 18 6 0.000000027 -0.000001555 -0.000001006 19 6 0.000000122 0.000001080 0.000000849 20 6 -0.000000016 -0.000000870 -0.000000478 21 6 -0.000000783 -0.000001272 -0.000000774 22 6 -0.000000728 -0.000000665 -0.000000269 23 6 -0.000000146 0.000000557 0.000000306 24 6 0.000000727 0.000000964 0.000000381 25 6 0.000000707 0.000000262 0.000000066 26 6 0.000000535 0.000000332 0.000000107 27 6 0.000001311 0.000001463 0.000000617 28 6 0.000001571 0.000001812 0.000000920 29 6 0.000001243 0.000001157 0.000000420 30 6 0.000000569 -0.000000014 -0.000000165 31 6 0.000000144 -0.000000384 -0.000000229 32 1 -0.000003067 0.000003121 0.000002750 33 1 -0.000002277 0.000000798 0.000001125 34 1 0.000000539 0.000000452 0.000000259 35 1 0.000000370 -0.000001958 -0.000001393 36 1 -0.000000738 -0.000003420 -0.000002029 37 1 -0.000001427 -0.000002151 -0.000001095 38 1 -0.000001371 -0.000001008 -0.000000334 39 1 0.000001354 0.000001818 0.000000899 40 1 0.000001323 0.000000651 0.000000098 41 1 0.000001533 0.000002040 0.000000966 42 1 0.000001495 0.000001469 0.000000621 43 1 0.000000237 -0.000000606 -0.000000460 44 1 -0.000001867 -0.000000997 -0.000000282 45 1 -0.000001761 -0.000000659 0.000000010 46 1 0.000002788 -0.000000350 -0.000000901 47 1 0.000002817 -0.000001911 -0.000001915 48 1 0.000002721 -0.000000841 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000033 Search for a local minimum. Step number 91 out of a maximum of 270 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 91 DE= -7.73D-12 DEPred=-1.06D-11 R= 7.31D-01 Trust test= 7.31D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00303 0.00350 0.00474 0.00688 Eigenvalues --- 0.00872 0.00975 0.01497 0.01589 0.01652 Eigenvalues --- 0.01817 0.01911 0.02045 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02237 0.02243 0.02281 0.02309 0.02457 Eigenvalues --- 0.02492 0.02579 0.03239 0.03566 0.04585 Eigenvalues --- 0.04808 0.04879 0.05148 0.05530 0.05555 Eigenvalues --- 0.05641 0.06038 0.06650 0.06681 0.07230 Eigenvalues --- 0.07639 0.08448 0.08472 0.09442 0.12546 Eigenvalues --- 0.15107 0.15634 0.15792 0.15895 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16031 0.16087 0.16127 0.16969 0.18108 Eigenvalues --- 0.19331 0.20194 0.20885 0.22001 0.22139 Eigenvalues --- 0.22720 0.22981 0.23463 0.23660 0.23962 Eigenvalues --- 0.24396 0.24715 0.24931 0.24957 0.25030 Eigenvalues --- 0.25120 0.25741 0.25769 0.25910 0.27306 Eigenvalues --- 0.28371 0.29420 0.30190 0.30414 0.30772 Eigenvalues --- 0.32648 0.33582 0.34389 0.34474 0.34539 Eigenvalues --- 0.34668 0.34712 0.34962 0.35150 0.35306 Eigenvalues --- 0.35361 0.35390 0.35399 0.35433 0.35470 Eigenvalues --- 0.35795 0.35919 0.36052 0.36571 0.37397 Eigenvalues --- 0.40262 0.41236 0.42072 0.42305 0.42522 Eigenvalues --- 0.43138 0.43765 0.45376 0.46083 0.46477 Eigenvalues --- 0.46642 0.46949 0.47126 0.47235 0.47504 Eigenvalues --- 0.47966 0.48150 0.49287 0.49774 0.52215 Eigenvalues --- 0.52857 0.54125 0.54448 0.55960 0.59406 Eigenvalues --- 0.63965 0.67736 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.95726892D-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= 2.49505447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.103469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021072 10.794848 2.824870 3 9 0 2.456002 9.486250 0.047735 4 8 0 1.048790 8.394539 4.499218 5 7 0 1.085110 11.153080 5.099839 6 7 0 2.101565 10.866823 5.939408 7 7 0 2.715602 12.471330 4.466380 8 7 0 -0.528667 7.361636 6.475025 9 7 0 3.815385 4.272240 11.916709 10 6 0 3.051861 11.684265 5.520918 11 6 0 1.469569 12.101884 4.227247 12 6 0 -0.145204 10.402452 5.142133 13 6 0 -0.085432 9.167044 4.200852 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374614 7.097053 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201514 7.295688 8.059297 18 6 0 -0.887685 7.036533 7.763088 19 6 0 3.017358 4.743803 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421219 10.051808 22 6 0 0.857899 5.858343 10.892275 23 6 0 2.035991 5.322357 10.351026 24 6 0 2.253841 5.357318 8.966501 25 6 0 1.297090 5.919455 8.134984 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807273 0.734077 29 6 0 0.385402 10.606023 0.126389 30 6 0 -0.757882 10.929726 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021023 11.717456 5.999912 33 1 0 0.817806 12.487736 3.456413 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739548 7.102791 8.976853 37 1 0 -0.985795 6.855626 10.483151 38 1 0 0.698120 5.838337 11.965389 39 1 0 3.166899 4.942146 8.552158 40 1 0 1.457182 5.942071 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533517 10.963861 -0.886767 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972774 11.058201 4.869081 45 1 0 -0.281768 10.076401 6.174460 46 1 0 -0.494568 6.482808 3.647960 47 1 0 -2.270152 6.489642 3.598490 48 1 0 -1.344985 7.410121 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411577 3.866805 5.493762 2.823405 0.000000 6 N 5.907173 5.167366 6.061635 3.048717 1.349074 7 N 7.601607 5.285946 5.338774 4.404494 2.190333 8 N 2.553900 5.228561 7.398128 2.731131 4.344014 9 N 9.345494 12.620230 13.034814 8.925614 10.063304 10 C 7.189294 5.813294 5.928072 3.984779 2.080283 11 C 6.561148 3.982409 5.028212 3.741047 1.345160 12 C 4.052704 3.007085 5.792978 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744770 3.804662 5.649729 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298881 9.522402 4.944301 5.868540 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505574 12.144593 7.892483 9.066159 20 C 3.980358 7.582251 9.429883 4.688937 5.977464 21 C 4.701046 8.665370 10.768237 6.001726 6.949242 22 C 6.075625 9.886384 11.546415 6.880401 7.850999 23 C 6.760273 10.151401 11.120801 6.682554 7.904206 24 C 6.290453 9.249933 9.830226 5.534752 7.064550 25 C 4.973134 7.935803 8.914522 4.405280 6.053748 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032274 4.575816 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980752 6.887598 6.546447 4.704044 3.122217 33 H 6.737322 3.365107 4.828218 4.230255 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005775 6.787053 37 H 4.427398 8.674015 11.298852 6.505018 7.192830 38 H 6.777672 10.747562 12.586814 7.899421 8.690917 39 H 7.115920 9.693864 9.668477 5.729897 7.404597 40 H 4.910860 7.321503 7.922401 3.570898 5.580745 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113806 2.312375 6.121512 3.364315 2.072953 45 H 3.469327 3.842017 6.736499 2.721301 2.045092 46 H 4.222536 4.647729 5.539689 2.600252 5.139531 47 H 3.519098 4.381248 6.627522 3.931325 5.937970 48 H 4.645656 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063875 11.132925 7.617551 0.000000 10 C 1.321517 1.358158 5.693472 9.819737 0.000000 11 C 2.203699 1.321466 5.613858 11.222033 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270288 4.339884 2.937316 9.935288 4.233389 14 C 4.596665 5.838251 2.467564 10.020661 5.688424 15 C 5.702622 6.830600 3.157551 10.329334 6.704326 16 C 4.700649 6.391756 1.303979 8.880388 5.958217 17 C 5.980253 7.992143 2.304926 7.760409 7.300749 18 C 5.189658 7.306776 1.376115 6.856585 6.492208 19 C 8.133342 10.263331 6.471872 1.163200 8.976762 20 C 5.554461 7.784809 2.454832 5.389838 6.772986 21 C 6.440149 8.698784 3.724342 4.831487 7.622080 22 C 7.152794 9.406104 4.867705 3.508833 8.222306 23 C 7.085745 9.284328 5.075383 2.592364 8.052069 24 C 6.288174 8.430509 4.238762 3.509920 7.248389 25 C 5.472128 7.641852 2.858100 4.832864 6.568531 26 C 3.967339 4.235141 4.396091 11.257935 4.550648 27 C 4.298805 4.257278 5.160078 11.410080 4.602545 28 C 5.365824 4.786298 6.515091 12.719896 5.417917 29 C 6.066665 5.267326 7.187959 13.816413 6.113391 30 C 5.836930 5.245074 6.664132 13.699683 6.073654 31 C 4.857158 4.749568 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316532 9.512204 1.081578 33 H 3.231201 2.149868 6.099336 12.167846 3.146228 34 H 3.226171 4.967931 1.880403 8.087027 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120401 36 H 6.843273 8.883931 3.348751 7.721523 8.153147 37 H 6.801992 9.024301 4.065721 5.637403 8.015122 38 H 7.972940 10.212834 5.828340 3.488893 9.013666 39 H 6.562255 8.578220 4.881150 3.491349 7.393093 40 H 5.092105 7.138220 2.510733 5.649224 6.155645 41 H 4.081890 4.318745 4.905997 10.595725 4.391000 42 H 7.004632 5.974123 8.264397 14.814772 6.922389 43 H 6.641725 5.939027 7.426099 14.617254 6.859176 44 H 3.260949 3.970291 4.054735 10.892420 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960710 9.583033 6.568127 47 H 6.614493 7.835276 3.473845 10.542457 7.681384 48 H 6.030952 6.810604 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731832 4.781985 3.914749 4.692568 18 C 6.611853 4.330138 4.227555 3.662337 4.346441 19 C 10.264091 8.881979 8.853048 8.890328 9.230017 20 C 7.309190 5.297182 5.226716 4.916640 5.465132 21 C 8.284070 6.321253 6.463224 6.130106 6.765054 22 C 9.153062 7.397248 7.524130 7.324428 7.873302 23 C 9.153332 7.595890 7.556898 7.515572 7.904607 24 C 8.280386 6.770125 6.534343 6.570257 6.832688 25 C 7.315913 5.579841 5.285414 5.210333 5.525036 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557784 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047838 4.346676 5.135767 5.140033 30 C 4.211039 4.366357 3.844355 4.425841 4.668440 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549271 33 H 1.080677 2.849114 3.520940 4.803422 5.819477 34 H 4.344889 2.658617 1.921397 2.477938 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078759 5.685372 5.840862 4.953359 5.698311 37 H 8.525748 6.466300 6.754302 6.299341 7.053583 38 H 9.985289 8.252222 8.484238 8.258637 8.859306 39 H 8.535083 7.239699 6.881954 7.045994 7.166438 40 H 6.780971 5.113715 4.579148 4.582309 4.737381 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322071 6.092904 5.430977 6.189674 6.111666 43 H 4.878644 5.049174 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215875 6.518810 10.425981 7.312502 28 C 6.129794 8.516888 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864280 8.200381 7.933934 12.645333 9.045846 31 C 4.513290 6.828553 6.574300 11.409048 7.713492 32 H 6.746705 7.906521 7.008227 8.765032 7.076473 33 H 5.678326 7.567046 7.153444 11.179737 8.001360 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747126 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048281 9.605401 13.830651 10.570263 43 H 6.509120 8.763069 8.638179 13.544645 9.826013 44 H 3.363224 5.083679 4.955435 9.800543 6.064513 45 H 2.555790 3.869160 3.483055 8.044731 4.413089 46 H 2.756332 4.799409 4.170783 8.520713 5.052545 47 H 2.703542 4.533565 4.422011 9.434063 5.597925 48 H 3.435154 5.727331 5.397952 10.191624 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952578 7.852907 6.652483 27 C 8.630677 9.525110 9.274491 8.063499 6.994393 28 C 10.016986 10.909598 10.633865 9.402275 8.360069 29 C 10.782020 11.775739 11.626899 10.449285 9.323770 30 C 10.267609 11.364501 11.379546 10.294636 9.076261 31 C 8.911619 10.034998 10.112535 9.078765 7.825616 32 H 7.833487 8.262553 7.985602 7.237054 6.752419 33 H 9.006934 9.962053 10.018100 9.125028 8.078431 34 H 5.034713 5.924447 5.771271 4.663892 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939964 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575010 7.312911 6.347464 42 H 11.860693 12.842017 12.663807 11.466462 10.364414 43 H 11.002200 12.151956 12.249965 11.210277 9.958386 44 H 7.010180 8.165094 8.485535 7.726576 6.498085 45 H 5.332090 6.430291 6.739188 6.041072 4.859696 46 H 6.416948 7.395893 7.258200 6.091582 4.864236 47 H 6.812173 7.961316 8.093341 7.110852 5.799147 48 H 7.819359 8.911867 8.890885 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996520 7.068746 33 H 3.021515 3.488310 3.856533 3.849270 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271933 8.291475 9.588156 10.018416 9.197709 37 H 8.273018 9.075964 10.449139 11.099918 10.460582 38 H 9.977484 10.544070 11.929458 12.766775 12.311226 39 H 8.079422 8.103786 9.386954 10.526624 10.514704 40 H 5.843047 6.072502 7.416221 8.426712 8.268111 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902081 4.954012 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412154 46 H 3.330319 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967860 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962752 4.917606 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827503 8.709916 8.492800 5.178801 5.218629 37 H 9.080956 8.294881 9.184154 5.563702 6.814663 38 H 10.967063 9.010696 10.799607 6.946754 8.936828 39 H 9.377415 7.290289 9.403233 4.963147 8.061237 40 H 7.075575 6.407593 7.500514 2.706078 5.604043 41 H 3.371138 5.065887 4.067405 3.174848 4.530689 42 H 3.392059 7.756091 4.611533 6.933902 6.070354 43 H 2.137623 7.874459 3.951329 6.553312 4.571485 44 H 2.793325 5.162499 2.691723 3.639878 2.570028 45 H 4.094747 4.608421 3.796232 2.550677 3.053244 46 H 4.261333 7.302314 6.149649 2.621642 3.063677 47 H 4.435081 8.525007 6.747799 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735934 9.997392 7.251291 5.383609 42 H 11.086560 12.184456 13.837486 11.501698 9.447797 43 H 9.711803 11.111819 13.067877 11.482256 9.190503 44 H 5.969971 7.012816 8.966407 8.252762 6.073726 45 H 4.768275 5.425299 7.242667 6.626260 4.572207 46 H 5.815618 6.862954 8.427187 6.311191 3.969907 47 H 5.433513 7.012994 8.901676 7.516321 5.117769 48 H 6.732512 8.112566 9.909020 8.020437 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504919 0.000000 45 H 4.540650 7.163324 6.065253 1.773537 0.000000 46 H 3.524345 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927967 6.017024 4.916230 4.842946 48 H 3.562377 5.190805 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948638732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404695833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000312 -0.000003142 -0.000001978 2 9 -0.000000464 -0.000001506 -0.000000888 3 9 0.000002283 0.000002939 0.000001393 4 8 0.000000691 0.000000805 0.000000414 5 7 -0.000002105 0.000000712 0.000001046 6 7 -0.000002352 0.000001513 0.000001439 7 7 -0.000002762 0.000002337 0.000002148 8 7 0.000000394 -0.000000943 -0.000000736 9 7 -0.000000024 0.000001732 0.000001087 10 6 -0.000002807 0.000002297 0.000002228 11 6 -0.000002465 0.000001131 0.000001392 12 6 -0.000001409 -0.000000321 0.000000097 13 6 0.000000086 -0.000000085 -0.000000117 14 6 0.000000817 -0.000001232 -0.000001065 15 6 0.000002379 -0.000001086 -0.000001278 16 6 0.000000486 -0.000001749 -0.000001141 17 6 -0.000000397 -0.000002753 -0.000001700 18 6 0.000000002 -0.000001523 -0.000001050 19 6 0.000000174 0.000001063 0.000000919 20 6 -0.000000046 -0.000000836 -0.000000581 21 6 -0.000000808 -0.000001321 -0.000000691 22 6 -0.000000914 -0.000000607 -0.000000200 23 6 -0.000000035 0.000000501 0.000000262 24 6 0.000000773 0.000000971 0.000000342 25 6 0.000000707 0.000000335 0.000000007 26 6 0.000000574 0.000000286 0.000000063 27 6 0.000001242 0.000001446 0.000000684 28 6 0.000001548 0.000001864 0.000000846 29 6 0.000001245 0.000001125 0.000000446 30 6 0.000000527 -0.000000010 -0.000000110 31 6 0.000000224 -0.000000398 -0.000000321 32 1 -0.000003085 0.000003108 0.000002755 33 1 -0.000002313 0.000000859 0.000001058 34 1 0.000000570 0.000000482 0.000000161 35 1 0.000000392 -0.000001972 -0.000001381 36 1 -0.000000792 -0.000003385 -0.000002058 37 1 -0.000001412 -0.000002209 -0.000001086 38 1 -0.000001379 -0.000001037 -0.000000319 39 1 0.000001383 0.000001843 0.000000894 40 1 0.000001351 0.000000658 0.000000137 41 1 0.000001546 0.000002031 0.000000971 42 1 0.000001502 0.000001470 0.000000610 43 1 0.000000242 -0.000000602 -0.000000452 44 1 -0.000001874 -0.000001021 -0.000000212 45 1 -0.000001757 -0.000000694 -0.000000062 46 1 0.000002819 -0.000000352 -0.000000887 47 1 0.000002836 -0.000001886 -0.000001901 48 1 0.000002719 -0.000000838 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000035 Search for a local minimum. Step number 92 out of a maximum of 270 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 92 DE= 1.09D-11 DEPred=-7.10D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00294 0.00308 0.00441 0.00715 Eigenvalues --- 0.00869 0.00969 0.01499 0.01588 0.01653 Eigenvalues --- 0.01817 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02154 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02309 0.02459 Eigenvalues --- 0.02492 0.02576 0.03239 0.03566 0.04587 Eigenvalues --- 0.04805 0.04878 0.05146 0.05534 0.05564 Eigenvalues --- 0.05641 0.06036 0.06647 0.06688 0.07294 Eigenvalues --- 0.07692 0.08445 0.08484 0.09445 0.12563 Eigenvalues --- 0.15160 0.15680 0.15796 0.15898 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16031 0.16086 0.16137 0.17006 0.18095 Eigenvalues --- 0.19354 0.20225 0.20818 0.22011 0.22149 Eigenvalues --- 0.22694 0.22982 0.23463 0.23660 0.23969 Eigenvalues --- 0.24407 0.24718 0.24934 0.24959 0.25033 Eigenvalues --- 0.25120 0.25746 0.25779 0.25908 0.27360 Eigenvalues --- 0.28391 0.29439 0.30189 0.30431 0.30785 Eigenvalues --- 0.32686 0.33603 0.34404 0.34476 0.34546 Eigenvalues --- 0.34670 0.34725 0.34964 0.35154 0.35307 Eigenvalues --- 0.35362 0.35390 0.35396 0.35434 0.35470 Eigenvalues --- 0.35802 0.35919 0.36058 0.36571 0.37403 Eigenvalues --- 0.40461 0.41242 0.42073 0.42306 0.42535 Eigenvalues --- 0.43154 0.43801 0.45378 0.46097 0.46486 Eigenvalues --- 0.46616 0.46943 0.47139 0.47246 0.47507 Eigenvalues --- 0.47970 0.48174 0.49293 0.49870 0.52260 Eigenvalues --- 0.52883 0.54134 0.54446 0.55991 0.59433 Eigenvalues --- 0.64041 0.67751 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.85236804D-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= 2.57721575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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0.00000 0.00000 -3.13823 D30 0.93567 -0.00000 0.00000 -0.00001 -0.00001 0.93567 D31 3.05859 -0.00000 0.00000 -0.00001 -0.00001 3.05858 D32 -1.11152 -0.00000 0.00000 -0.00001 -0.00001 -1.11153 D33 3.05789 -0.00000 0.00000 -0.00000 -0.00000 3.05788 D34 -1.10238 -0.00000 0.00000 -0.00000 -0.00000 -1.10239 D35 1.01069 -0.00000 0.00000 -0.00000 -0.00000 1.01069 D36 -1.12689 -0.00000 0.00000 -0.00000 -0.00000 -1.12690 D37 0.99602 0.00000 0.00000 -0.00000 -0.00000 0.99602 D38 3.10910 -0.00000 0.00000 -0.00000 -0.00000 3.10909 D39 -1.03738 0.00000 0.00000 -0.00000 -0.00000 -1.03738 D40 1.08203 -0.00000 0.00000 -0.00000 -0.00000 1.08202 D41 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D42 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D43 -1.03310 -0.00000 0.00000 -0.00000 -0.00000 -1.03311 D44 1.03288 0.00000 0.00000 -0.00000 -0.00000 1.03288 D45 1.03475 -0.00000 0.00000 -0.00000 -0.00000 1.03474 D46 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D47 -1.06305 -0.00000 0.00000 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-0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.354282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980900 6.702271 2 9 0 -2.021069 10.794861 2.824875 3 9 0 2.455985 9.486228 0.047723 4 8 0 1.048788 8.394542 4.499216 5 7 0 1.085120 11.153077 5.099840 6 7 0 2.101566 10.866821 5.939420 7 7 0 2.715630 12.471303 4.466377 8 7 0 -0.528667 7.361645 6.475028 9 7 0 3.815391 4.272255 11.916714 10 6 0 3.051873 11.684248 5.520927 11 6 0 1.469595 12.101867 4.227239 12 6 0 -0.145200 10.402458 5.142132 13 6 0 -0.085433 9.167049 4.200851 14 6 0 -1.387758 8.319443 4.369449 15 6 0 -1.374625 7.097063 3.444434 16 6 0 -1.518757 7.871981 5.797060 17 6 0 -2.201519 7.295679 8.059294 18 6 0 -0.887687 7.036533 7.763089 19 6 0 3.017364 4.743815 11.213992 20 6 0 0.112753 6.453841 8.663789 21 6 0 -0.089416 6.421176 10.051805 22 6 0 0.857878 5.858304 10.892273 23 6 0 2.035995 5.322366 10.351029 24 6 0 2.253867 5.357372 8.966509 25 6 0 1.297113 5.919505 8.134991 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199043 9.328117 2.028187 28 6 0 1.343961 9.807260 0.734068 29 6 0 0.385392 10.606015 0.126383 30 6 0 -0.757887 10.929727 0.851248 31 6 0 -0.900403 10.449186 2.143917 32 1 0 4.021032 11.717436 5.999929 33 1 0 0.817842 12.487716 3.456395 34 1 0 0.858015 7.949092 5.349003 35 1 0 -2.243732 8.952924 4.122448 36 1 0 -2.739555 7.102777 8.976848 37 1 0 -0.985838 6.855544 10.483146 38 1 0 0.698081 5.838262 11.965383 39 1 0 3.166943 4.942238 8.552168 40 1 0 1.457224 5.942154 7.062415 41 1 0 1.969904 8.712411 2.474858 42 1 0 0.533504 10.963849 -0.886775 43 1 0 -1.539964 11.550726 0.427232 44 1 0 -0.972765 11.058212 4.869080 45 1 0 -0.281766 10.076407 6.174458 46 1 0 -0.494578 6.482816 3.647957 47 1 0 -2.270162 6.489653 3.598497 48 1 0 -1.345000 7.410132 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889059 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624299 4.241342 4.794557 0.000000 5 N 5.411590 3.866807 5.493774 2.823400 0.000000 6 N 5.907178 5.167369 6.061662 3.048720 1.349074 7 N 7.601621 5.285953 5.338782 4.404478 2.190333 8 N 2.553900 5.228562 7.398125 2.731131 4.344008 9 N 9.345496 12.620230 13.034817 8.925615 10.063293 10 C 7.189302 5.813300 5.928098 3.984773 2.080283 11 C 6.561165 3.982415 5.028209 3.741030 1.345160 12 C 4.052719 3.007083 5.792982 2.422947 1.441841 13 C 4.016831 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900259 2.441155 3.831198 15 C 3.744762 3.804663 5.649719 2.944307 5.024138 16 C 1.735873 4.198742 7.173510 2.923997 4.246396 17 C 1.715255 6.298888 9.522401 4.944305 5.868551 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184975 11.505575 12.144595 7.892484 9.066149 20 C 3.980358 7.582254 9.429883 4.688939 5.977461 21 C 4.701045 8.665387 10.768253 6.001743 6.949272 22 C 6.075625 9.886397 11.546430 6.880416 7.851022 23 C 6.760274 10.151403 11.120803 6.682556 7.904198 24 C 6.290456 9.249921 9.830211 5.534738 7.064510 25 C 4.973137 7.935790 8.914505 4.405262 6.053706 26 C 5.253769 2.376527 3.627470 2.356603 2.962343 27 C 6.423371 3.627006 2.350987 2.645775 3.574704 28 C 7.601942 4.082922 1.345633 4.032275 4.575826 29 C 7.846448 3.620577 2.355306 4.944935 5.052146 30 C 6.923785 2.347130 3.613629 4.795718 4.636496 31 C 5.591260 1.356130 4.072672 3.683523 3.629773 32 H 7.980756 6.887605 6.546482 4.704041 3.122217 33 H 6.737344 3.365114 4.828197 4.230234 2.133918 34 H 4.084739 4.770613 5.746291 0.978242 3.221674 35 H 2.857637 2.264069 6.243007 3.360719 4.108190 36 H 2.451636 7.210720 10.602063 6.005779 6.787066 37 H 4.427396 8.674045 11.298881 6.505047 7.192889 38 H 6.777671 10.747584 12.586839 7.899444 8.690957 39 H 7.115923 9.693842 9.668449 5.729870 7.404531 40 H 4.910865 7.321478 7.922367 3.570856 5.580671 41 H 6.562427 4.515194 2.593464 2.246668 3.691913 42 H 8.885290 4.508963 2.598573 5.989638 6.014952 43 H 7.364751 2.559586 4.513732 5.765777 5.374240 44 H 4.113825 2.312374 6.121515 3.364315 2.072954 45 H 3.469340 3.842013 6.736503 2.721301 2.045091 46 H 4.222530 4.647728 5.539674 2.600254 5.139529 47 H 3.519083 4.381251 6.627512 3.931326 5.937969 48 H 4.645648 3.477943 4.927401 3.334120 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414891 6.377206 0.000000 9 N 9.063858 11.132897 7.617553 0.000000 10 C 1.321517 1.358158 5.693459 9.819709 0.000000 11 C 2.203699 1.321466 5.613850 11.222014 2.086058 12 C 2.428839 3.594595 3.342185 9.957943 3.465220 13 C 3.270292 4.339879 2.937316 9.935289 4.233389 14 C 4.596665 5.838247 2.467565 10.020664 5.688422 15 C 5.702625 6.830593 3.157555 10.329343 6.704326 16 C 4.700646 6.391753 1.303979 8.880390 5.958212 17 C 5.980256 7.992152 2.304925 7.760411 7.300752 18 C 5.189654 7.306773 1.376115 6.856586 6.492202 19 C 8.133326 10.263305 6.471873 1.163200 8.976736 20 C 5.554453 7.784798 2.454832 5.389839 6.772973 21 C 6.440176 8.698812 3.724346 4.831487 7.622105 22 C 7.152814 9.406123 4.867709 3.508834 8.222323 23 C 7.085730 9.284306 5.075385 2.592364 8.052046 24 C 6.288122 8.430447 4.238760 3.509921 7.248325 25 C 5.472075 7.641792 2.858097 4.832865 6.568469 26 C 3.967352 4.235142 4.396091 11.257937 4.550657 27 C 4.298826 4.257279 5.160077 11.410082 4.602562 28 C 5.365848 4.786306 6.515090 12.719898 5.417939 29 C 6.066686 5.267339 7.187958 13.816414 6.113413 30 C 5.836945 5.245086 6.664132 13.699684 6.073671 31 C 4.857169 4.749576 5.331944 12.486022 5.343227 32 H 2.100370 2.150389 6.316518 9.512169 1.081578 33 H 3.231201 2.149867 6.099330 12.167830 3.146228 34 H 3.226167 4.967913 1.880403 8.087029 4.335201 35 H 5.083897 6.090365 3.317868 10.925759 6.120401 36 H 6.843278 8.883944 3.348751 7.721527 8.153154 37 H 6.802048 9.024364 4.065729 5.637402 8.015181 38 H 7.972979 10.212876 5.828345 3.488893 9.013707 39 H 6.562177 8.578124 4.881146 3.491350 7.392995 40 H 5.092017 7.138123 2.510726 5.649224 6.155546 41 H 4.081912 4.318741 4.905995 10.595727 4.391015 42 H 7.004654 5.974138 8.264396 14.814774 6.922414 43 H 6.641738 5.939042 7.426099 14.617255 6.859193 44 H 3.260947 3.970296 4.054738 10.892419 4.124868 45 H 2.521957 4.199696 2.742487 9.135008 3.758378 46 H 5.586616 6.843773 2.960716 9.583045 6.568123 47 H 6.614494 7.835271 3.473846 10.542464 7.681382 48 H 6.030960 6.810601 4.158691 11.273451 6.881581 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321440 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809512 3.913988 2.553238 1.532983 0.000000 16 C 5.411702 2.952779 2.505894 1.501818 2.481154 17 C 7.159690 4.731845 4.781990 3.914749 4.692562 18 C 6.611855 4.330145 4.227558 3.662338 4.346441 19 C 10.264074 8.881978 8.853050 8.890331 9.230025 20 C 7.309185 5.297186 5.226719 4.916641 5.465134 21 C 8.284101 6.321282 6.463242 6.130112 6.765053 22 C 9.153084 7.397271 7.524145 7.324433 7.873303 23 C 9.153318 7.595890 7.556900 7.515574 7.904614 24 C 8.280336 6.770101 6.534329 6.570256 6.832700 25 C 7.315864 5.579815 5.285398 5.210330 5.525048 26 C 3.187440 2.502643 1.520225 2.534737 3.002053 27 C 3.550031 3.557787 2.529089 3.631868 3.688783 28 C 4.181297 4.690723 3.804158 4.784546 4.699145 29 C 4.497787 5.047841 4.346676 5.135765 5.140026 30 C 4.211046 4.366358 3.844355 4.425840 4.668436 31 C 3.562089 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157927 6.592407 7.549272 33 H 1.080677 2.849115 3.520929 4.803419 5.819466 34 H 4.344873 2.658616 1.921397 2.477939 3.055816 35 H 4.869868 2.746769 2.170311 1.093160 2.158535 36 H 8.078776 5.685387 5.840867 4.953358 5.698304 37 H 8.525810 6.466352 6.754333 6.299352 7.053578 38 H 9.985332 8.252258 8.484261 8.258644 8.859304 39 H 8.535004 7.239658 6.881929 7.045989 7.166454 40 H 6.780888 5.113664 4.579114 4.582302 4.737401 41 H 3.848319 3.800562 2.722160 3.875279 3.838658 42 H 5.322076 6.092908 5.430977 6.189671 6.111658 43 H 4.878653 5.049175 4.694441 5.099552 5.382003 44 H 2.732452 1.090612 2.193259 2.814730 4.228689 45 H 3.310803 1.091172 2.181881 2.751036 4.186152 46 H 5.980575 4.209301 2.770957 2.165992 1.092338 47 H 6.773333 4.712570 3.507752 2.172817 1.093009 48 H 5.769068 4.233953 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726899 6.610662 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451319 2.424050 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206270 6.707144 27 C 4.869412 7.215877 6.518811 10.425983 7.312503 28 C 6.129792 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200385 7.933937 12.645335 9.045848 31 C 4.513292 6.828558 6.574303 11.409050 7.713494 32 H 6.746698 7.906520 7.008218 8.764998 7.076456 33 H 5.678328 7.567064 7.153449 11.179722 8.001358 34 H 2.419865 4.139248 3.115775 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824578 2.747118 2.727839 4.584665 2.162945 38 H 6.862841 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882346 4.631279 2.673397 3.409616 40 H 3.765876 4.026437 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655018 6.844926 42 H 7.644938 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763073 8.638182 13.544646 9.826015 44 H 3.363231 5.083696 4.955444 9.800543 6.064519 45 H 2.555791 3.869174 3.483062 8.044730 4.413093 46 H 2.756333 4.799405 4.170785 8.520725 5.052550 47 H 2.703539 4.533553 4.422006 9.434068 5.597924 48 H 3.435153 5.727325 5.397952 10.191634 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969657 9.001911 8.952580 7.852893 6.652468 27 C 8.630694 9.525125 9.274493 8.063484 6.994377 28 C 10.017003 10.909613 10.633866 9.402261 8.360053 29 C 10.782037 11.775754 11.626901 10.449272 9.323755 30 C 10.267625 11.364515 11.379548 10.294623 9.076247 31 C 8.911636 10.035013 10.112537 9.078753 7.825603 32 H 7.833508 8.262567 7.985573 7.236981 6.752350 33 H 9.006966 9.962077 10.018089 9.124983 8.078388 34 H 5.034729 5.924461 5.771273 4.663879 3.474732 35 H 6.797653 8.063943 8.384046 7.524714 6.151399 36 H 2.939957 4.261349 5.278647 5.289689 4.289935 37 H 1.085496 2.135687 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179283 8.957421 8.575012 7.312896 6.347446 42 H 11.860710 12.842032 12.663809 11.466448 10.364399 43 H 11.002216 12.151971 12.249967 11.210264 9.958373 44 H 7.010210 8.165118 8.485536 7.726555 6.498064 45 H 5.332122 6.430315 6.739188 6.041049 4.859669 46 H 6.416948 7.395895 7.258210 6.091598 4.864253 47 H 6.812160 7.961307 8.093345 7.110869 5.799164 48 H 7.819360 8.911870 8.890893 7.766408 6.490081 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518666 5.426528 6.208443 6.996548 7.068767 33 H 3.021501 3.488289 3.856515 3.849259 3.420094 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047147 5.008248 5.060982 4.100760 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273048 9.075994 10.449168 11.099948 10.460612 38 H 9.977506 10.544094 11.929482 12.766800 12.311249 39 H 8.079397 8.103758 9.386927 10.526598 10.514680 40 H 5.843015 6.072467 7.416188 8.426682 8.268083 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902083 4.954013 4.025625 45 H 3.453068 4.465904 5.684476 6.107766 5.412154 46 H 3.330313 3.686156 4.787787 5.493323 5.259841 47 H 4.009938 4.749540 5.680964 6.004330 5.435863 48 H 2.665375 3.207373 3.967853 4.285563 3.888863 31 32 33 34 35 31 C 0.000000 32 H 6.379483 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962741 4.917589 0.000000 35 H 2.820978 7.100333 4.723517 3.483238 0.000000 36 H 7.827508 8.709918 8.492822 5.178805 5.218628 37 H 9.080987 8.294937 9.184218 5.563728 6.814674 38 H 10.967086 9.010735 10.799650 6.946774 8.936834 39 H 9.377392 7.290179 9.403160 4.963123 8.061230 40 H 7.075547 6.407486 7.500438 2.706037 5.604036 41 H 3.371138 5.065908 4.067381 3.174848 4.530687 42 H 3.392059 7.756122 4.611524 6.933902 6.070353 43 H 2.137623 7.874478 3.951332 6.553311 4.571486 44 H 2.793325 5.162499 2.691734 3.639877 2.570030 45 H 4.094746 4.608416 3.796237 2.550676 3.053239 46 H 4.261329 7.302312 6.149631 2.621647 3.063677 47 H 4.435081 8.525005 6.747793 3.870365 2.518517 48 H 3.081856 7.766880 5.619692 3.722220 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324991 0.000000 38 H 4.727333 2.463223 0.000000 39 H 6.303571 4.963367 4.306760 0.000000 40 H 4.756580 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735963 9.997416 7.251262 5.383571 42 H 11.086562 12.184486 13.837511 11.501672 9.447767 43 H 9.711807 11.111849 13.067900 11.482233 9.190477 44 H 5.969989 7.012869 8.966444 8.252725 6.073682 45 H 4.768290 5.425355 7.242705 6.626220 4.572155 46 H 5.815613 6.862950 8.427186 6.311213 3.969934 47 H 5.433499 7.012971 8.901661 7.516347 5.117801 48 H 6.732505 8.112564 9.909021 8.020453 5.636358 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950430 4.504919 0.000000 45 H 4.540654 7.163326 6.065252 1.773537 0.000000 46 H 3.524334 6.457585 6.095048 4.759628 4.397999 47 H 4.917456 6.927961 6.017023 4.916234 4.842944 48 H 3.562373 5.190797 4.589621 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946769145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402826413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000026 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1276 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 -0.000003189 -0.000002063 2 9 -0.000000428 -0.000001531 -0.000000922 3 9 0.000002265 0.000002965 0.000001385 4 8 0.000000614 0.000000847 0.000000214 5 7 -0.000002073 0.000000816 0.000000804 6 7 -0.000002214 0.000001442 0.000001579 7 7 -0.000002982 0.000002325 0.000002241 8 7 0.000000398 -0.000000942 -0.000000709 9 7 -0.000000054 0.000001763 0.000001065 10 6 -0.000002762 0.000002253 0.000002143 11 6 -0.000002345 0.000001274 0.000001445 12 6 -0.000001571 -0.000000584 0.000000090 13 6 0.000000339 -0.000000009 -0.000000138 14 6 0.000000746 -0.000001456 -0.000000919 15 6 0.000002474 -0.000000982 -0.000001180 16 6 0.000000345 -0.000001587 -0.000001271 17 6 -0.000000537 -0.000002690 -0.000001717 18 6 0.000000012 -0.000001550 -0.000001010 19 6 0.000000059 0.000001110 0.000000789 20 6 0.000000021 -0.000000900 -0.000000405 21 6 -0.000000788 -0.000001260 -0.000000770 22 6 -0.000000581 -0.000000734 -0.000000317 23 6 -0.000000176 0.000000573 0.000000325 24 6 0.000000735 0.000000949 0.000000502 25 6 0.000000737 0.000000234 0.000000066 26 6 0.000000508 0.000000342 0.000000135 27 6 0.000001348 0.000001470 0.000000584 28 6 0.000001541 0.000001812 0.000000965 29 6 0.000001250 0.000001162 0.000000416 30 6 0.000000601 -0.000000021 -0.000000193 31 6 0.000000121 -0.000000377 -0.000000197 32 1 -0.000003097 0.000003119 0.000002738 33 1 -0.000002321 0.000000802 0.000001090 34 1 0.000000523 0.000000435 0.000000312 35 1 0.000000364 -0.000001951 -0.000001394 36 1 -0.000000714 -0.000003429 -0.000002025 37 1 -0.000001434 -0.000002132 -0.000001098 38 1 -0.000001370 -0.000000997 -0.000000348 39 1 0.000001330 0.000001816 0.000000902 40 1 0.000001311 0.000000650 0.000000071 41 1 0.000001533 0.000002040 0.000000966 42 1 0.000001490 0.000001469 0.000000628 43 1 0.000000235 -0.000000607 -0.000000464 44 1 -0.000001870 -0.000000975 -0.000000316 45 1 -0.000001758 -0.000000643 0.000000034 46 1 0.000002780 -0.000000353 -0.000000906 47 1 0.000002808 -0.000001924 -0.000001922 48 1 0.000002721 -0.000000843 -0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003429 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000048 Search for a local minimum. Step number 93 out of a maximum of 270 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 93 DE= -3.05D-11 DEPred=-1.35D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00302 0.00348 0.00473 0.00686 Eigenvalues --- 0.00872 0.00974 0.01492 0.01593 0.01651 Eigenvalues --- 0.01817 0.01911 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02311 0.02457 Eigenvalues --- 0.02492 0.02583 0.03240 0.03566 0.04585 Eigenvalues --- 0.04809 0.04878 0.05148 0.05532 0.05558 Eigenvalues --- 0.05642 0.06040 0.06652 0.06681 0.07229 Eigenvalues --- 0.07642 0.08451 0.08473 0.09445 0.12544 Eigenvalues --- 0.15079 0.15621 0.15799 0.15895 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16031 0.16089 0.16130 0.16955 0.18102 Eigenvalues --- 0.19336 0.20196 0.20897 0.22000 0.22127 Eigenvalues --- 0.22711 0.22982 0.23463 0.23663 0.23963 Eigenvalues --- 0.24394 0.24714 0.24932 0.24957 0.25032 Eigenvalues --- 0.25119 0.25743 0.25772 0.25910 0.27279 Eigenvalues --- 0.28424 0.29435 0.30190 0.30414 0.30769 Eigenvalues --- 0.32664 0.33591 0.34389 0.34475 0.34537 Eigenvalues --- 0.34668 0.34708 0.34964 0.35147 0.35307 Eigenvalues --- 0.35362 0.35390 0.35400 0.35434 0.35471 Eigenvalues --- 0.35796 0.35919 0.36055 0.36571 0.37401 Eigenvalues --- 0.40324 0.41259 0.42102 0.42307 0.42524 Eigenvalues --- 0.43119 0.43770 0.45376 0.46047 0.46485 Eigenvalues --- 0.46647 0.46953 0.47129 0.47247 0.47506 Eigenvalues --- 0.47974 0.48158 0.49291 0.49812 0.52186 Eigenvalues --- 0.52862 0.54131 0.54475 0.55956 0.59411 Eigenvalues --- 0.63955 0.67724 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.70074488D-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= 2.48438928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00001 -0.00001 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00002 0.00002 1.47101 D18 -0.66868 0.00000 0.00000 0.00002 0.00002 -0.66866 D19 -2.71805 0.00000 0.00000 0.00002 0.00002 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 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0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.768286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021072 10.794849 2.824871 3 9 0 2.456002 9.486250 0.047735 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085111 11.153079 5.099840 6 7 0 2.101566 10.866822 5.939409 7 7 0 2.715603 12.471329 4.466381 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815386 4.272242 11.916710 10 6 0 3.051862 11.684263 5.520918 11 6 0 1.469570 12.101884 4.227248 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295686 8.059296 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017359 4.743804 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421220 10.051808 22 6 0 0.857899 5.858344 10.892276 23 6 0 2.035992 5.322358 10.351026 24 6 0 2.253842 5.357319 8.966502 25 6 0 1.297090 5.919455 8.134984 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807273 0.734077 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021024 11.717454 5.999912 33 1 0 0.817807 12.487736 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952912 4.122442 36 1 0 -2.739549 7.102787 8.976852 37 1 0 -0.985795 6.855627 10.483151 38 1 0 0.698120 5.838339 11.965389 39 1 0 3.166899 4.942147 8.552158 40 1 0 1.457182 5.942071 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533517 10.963862 -0.886767 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972773 11.058201 4.869081 45 1 0 -0.281768 10.076401 6.174460 46 1 0 -0.494569 6.482808 3.647959 47 1 0 -2.270152 6.489643 3.598489 48 1 0 -1.344985 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866805 5.493762 2.823405 0.000000 6 N 5.907174 5.167366 6.061635 3.048717 1.349074 7 N 7.601609 5.285946 5.338775 4.404494 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344013 9 N 9.345494 12.620229 13.034814 8.925614 10.063302 10 C 7.189296 5.813294 5.928073 3.984779 2.080283 11 C 6.561150 3.982409 5.028213 3.741047 1.345160 12 C 4.052706 3.007085 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649728 2.944304 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298881 9.522402 4.944301 5.868541 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505574 12.144593 7.892483 9.066157 20 C 3.980358 7.582251 9.429883 4.688936 5.977463 21 C 4.701046 8.665370 10.768237 6.001726 6.949240 22 C 6.075625 9.886383 11.546415 6.880401 7.850997 23 C 6.760273 10.151401 11.120801 6.682554 7.904204 24 C 6.290453 9.249933 9.830226 5.534752 7.064549 25 C 4.973134 7.935803 8.914522 4.405280 6.053747 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082923 1.345633 4.032274 4.575816 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980754 6.887598 6.546448 4.704044 3.122217 33 H 6.737324 3.365107 4.828219 4.230255 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787054 37 H 4.427398 8.674014 11.298852 6.505017 7.192829 38 H 6.777672 10.747562 12.586814 7.899421 8.690915 39 H 7.115920 9.693863 9.668478 5.729897 7.404595 40 H 4.910859 7.321503 7.922401 3.570898 5.580744 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113808 2.312375 6.121511 3.364315 2.072953 45 H 3.469328 3.842017 6.736499 2.721302 2.045092 46 H 4.222535 4.647729 5.539689 2.600252 5.139531 47 H 3.519097 4.381247 6.627522 3.931325 5.937970 48 H 4.645656 3.477943 4.927408 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377217 0.000000 9 N 9.063873 11.132922 7.617551 0.000000 10 C 1.321517 1.358158 5.693471 9.819734 0.000000 11 C 2.203699 1.321466 5.613857 11.222031 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467564 10.020661 5.688424 15 C 5.702621 6.830600 3.157551 10.329335 6.704326 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980254 7.992144 2.304926 7.760409 7.300750 18 C 5.189658 7.306776 1.376115 6.856585 6.492208 19 C 8.133340 10.263329 6.471872 1.163200 8.976760 20 C 5.554460 7.784808 2.454832 5.389838 6.772985 21 C 6.440148 8.698783 3.724341 4.831487 7.622078 22 C 7.152793 9.406102 4.867705 3.508833 8.222304 23 C 7.085743 9.284326 5.075383 2.592364 8.052066 24 C 6.288172 8.430507 4.238762 3.509920 7.248387 25 C 5.472126 7.641851 2.858101 4.832864 6.568529 26 C 3.967339 4.235142 4.396091 11.257935 4.550648 27 C 4.298805 4.257278 5.160078 11.410080 4.602545 28 C 5.365824 4.786299 6.515091 12.719896 5.417917 29 C 6.066666 5.267326 7.187959 13.816412 6.113392 30 C 5.836931 5.245074 6.664132 13.699682 6.073655 31 C 4.857158 4.749569 5.331943 12.486021 5.343215 32 H 2.100370 2.150389 6.316531 9.512201 1.081578 33 H 3.231201 2.149868 6.099336 12.167844 3.146228 34 H 3.226170 4.967930 1.880402 8.087027 4.335212 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843274 8.883933 3.348751 7.721523 8.153149 37 H 6.801991 9.024300 4.065721 5.637403 8.015121 38 H 7.972938 10.212832 5.828340 3.488893 9.013664 39 H 6.562253 8.578218 4.881150 3.491349 7.393090 40 H 5.092103 7.138219 2.510733 5.649224 6.155644 41 H 4.081890 4.318745 4.905997 10.595725 4.391000 42 H 7.004632 5.974123 8.264396 14.814772 6.922390 43 H 6.641726 5.939028 7.426099 14.617254 6.859177 44 H 3.260949 3.970291 4.054735 10.892419 4.124868 45 H 2.521963 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843786 2.960710 9.583034 6.568127 47 H 6.614493 7.835277 3.473846 10.542459 7.681384 48 H 6.030952 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692567 18 C 6.611853 4.330138 4.227555 3.662337 4.346441 19 C 10.264090 8.881977 8.853048 8.890328 9.230018 20 C 7.309189 5.297181 5.226716 4.916640 5.465132 21 C 8.284069 6.321252 6.463223 6.130106 6.765055 22 C 9.153060 7.397247 7.524130 7.324428 7.873303 23 C 9.153331 7.595889 7.556897 7.515572 7.904608 24 C 8.280384 6.770124 6.534342 6.570257 6.832689 25 C 7.315912 5.579841 5.285414 5.210333 5.525036 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557784 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784549 4.699153 29 C 4.497784 5.047838 4.346676 5.135767 5.140033 30 C 4.211040 4.366357 3.844356 4.425841 4.668440 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344889 2.658617 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685373 5.840862 4.953359 5.698311 37 H 8.525746 6.466299 6.754302 6.299341 7.053583 38 H 9.985287 8.252221 8.484237 8.258637 8.859307 39 H 8.535081 7.239698 6.881954 7.045994 7.166439 40 H 6.780970 5.113714 4.579148 4.582309 4.737382 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878644 5.049174 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864280 8.200381 7.933934 12.645333 9.045846 31 C 4.513290 6.828553 6.574299 11.409048 7.713492 32 H 6.746705 7.906522 7.008227 8.765029 7.076472 33 H 5.678326 7.567047 7.153444 11.179735 8.001359 34 H 2.419864 4.139245 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048281 9.605401 13.830651 10.570263 43 H 6.509120 8.763069 8.638179 13.544645 9.826013 44 H 3.363224 5.083680 4.955435 9.800542 6.064513 45 H 2.555790 3.869161 3.483055 8.044730 4.413089 46 H 2.756332 4.799408 4.170783 8.520714 5.052545 47 H 2.703542 4.533565 4.422011 9.434064 5.597926 48 H 3.435153 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001896 8.952578 7.852907 6.652483 27 C 8.630677 9.525110 9.274491 8.063499 6.994393 28 C 10.016986 10.909597 10.633865 9.402275 8.360069 29 C 10.782020 11.775739 11.626899 10.449285 9.323770 30 C 10.267608 11.364500 11.379546 10.294636 9.076261 31 C 8.911618 10.034998 10.112535 9.078765 7.825616 32 H 7.833485 8.262551 7.985600 7.237051 6.752417 33 H 9.006933 9.962052 10.018098 9.125027 8.078430 34 H 5.034713 5.924447 5.771271 4.663892 3.474749 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575010 7.312911 6.347464 42 H 11.860693 12.842016 12.663807 11.466462 10.364414 43 H 11.002199 12.151955 12.249965 11.210276 9.958386 44 H 7.010179 8.165093 8.485534 7.726575 6.498085 45 H 5.332090 6.430290 6.739187 6.041072 4.859695 46 H 6.416949 7.395893 7.258201 6.091583 4.864237 47 H 6.812174 7.961317 8.093342 7.110853 5.799148 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426507 6.208415 6.996521 7.068747 33 H 3.021516 3.488310 3.856534 3.849270 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273018 9.075964 10.449138 11.099918 10.460581 38 H 9.977483 10.544070 11.929458 12.766775 12.311225 39 H 8.079422 8.103786 9.386954 10.526624 10.514704 40 H 5.843047 6.072502 7.416222 8.426712 8.268111 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412154 46 H 3.330319 3.686167 4.787799 5.493334 5.259849 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962751 4.917606 0.000000 35 H 2.820978 7.100334 4.723514 3.483238 0.000000 36 H 7.827504 8.709917 8.492801 5.178801 5.218629 37 H 9.080955 8.294880 9.184153 5.563701 6.814663 38 H 10.967063 9.010694 10.799605 6.946754 8.936827 39 H 9.377415 7.290287 9.403231 4.963147 8.061237 40 H 7.075575 6.407591 7.500513 2.706078 5.604043 41 H 3.371138 5.065888 4.067405 3.174849 4.530689 42 H 3.392059 7.756092 4.611533 6.933902 6.070354 43 H 2.137623 7.874459 3.951329 6.553312 4.571485 44 H 2.793324 5.162499 2.691723 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550677 3.053244 46 H 4.261333 7.302314 6.149649 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619703 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735934 9.997392 7.251291 5.383610 42 H 11.086561 12.184455 13.837486 11.501698 9.447797 43 H 9.711803 11.111819 13.067876 11.482256 9.190503 44 H 5.969973 7.012816 8.966407 8.252761 6.073725 45 H 4.768276 5.425298 7.242666 6.626260 4.572207 46 H 5.815617 6.862954 8.427188 6.311192 3.969908 47 H 5.433513 7.012994 8.901677 7.516323 5.117770 48 H 6.732512 8.112566 9.909020 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504919 0.000000 45 H 4.540650 7.163324 6.065253 1.773537 0.000000 46 H 3.524345 6.457597 6.095054 4.759626 4.397999 47 H 4.917463 6.927967 6.017024 4.916231 4.842946 48 H 3.562376 5.190805 4.589625 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948593645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404650754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000027 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2951 2745. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000370 -0.000003127 -0.000001964 2 9 -0.000000447 -0.000001507 -0.000000898 3 9 0.000002320 0.000002928 0.000001370 4 8 0.000000696 0.000000796 0.000000432 5 7 -0.000001984 0.000000718 0.000001152 6 7 -0.000002464 0.000001565 0.000001327 7 7 -0.000002649 0.000002431 0.000002111 8 7 0.000000339 -0.000000927 -0.000000736 9 7 0.000000048 0.000001687 0.000001152 10 6 -0.000002830 0.000002210 0.000002305 11 6 -0.000002657 0.000000994 0.000001394 12 6 -0.000001348 -0.000000252 0.000000095 13 6 0.000000039 -0.000000072 -0.000000142 14 6 0.000000841 -0.000001204 -0.000001094 15 6 0.000002366 -0.000001091 -0.000001284 16 6 0.000000582 -0.000001809 -0.000001086 17 6 -0.000000387 -0.000002753 -0.000001702 18 6 0.000000035 -0.000001517 -0.000001107 19 6 -0.000000205 0.000001291 0.000000588 20 6 -0.000000047 -0.000000828 -0.000000615 21 6 -0.000000794 -0.000001349 -0.000000614 22 6 -0.000000719 -0.000000701 -0.000000272 23 6 0.000000126 0.000000408 0.000000378 24 6 0.000000747 0.000000963 0.000000586 25 6 0.000000772 0.000000319 0.000000008 26 6 0.000000580 0.000000275 0.000000042 27 6 0.000001211 0.000001444 0.000000724 28 6 0.000001520 0.000001868 0.000000871 29 6 0.000001254 0.000001132 0.000000424 30 6 0.000000501 -0.000000009 -0.000000073 31 6 0.000000242 -0.000000419 -0.000000317 32 1 -0.000003054 0.000003120 0.000002762 33 1 -0.000002299 0.000000884 0.000001048 34 1 0.000000574 0.000000487 0.000000147 35 1 0.000000394 -0.000001971 -0.000001378 36 1 -0.000000812 -0.000003381 -0.000002049 37 1 -0.000001431 -0.000002213 -0.000001087 38 1 -0.000001409 -0.000001026 -0.000000365 39 1 0.000001337 0.000001876 0.000000876 40 1 0.000001346 0.000000663 0.000000140 41 1 0.000001544 0.000002035 0.000000963 42 1 0.000001502 0.000001473 0.000000602 43 1 0.000000242 -0.000000600 -0.000000455 44 1 -0.000001871 -0.000001034 -0.000000198 45 1 -0.000001756 -0.000000694 -0.000000092 46 1 0.000002820 -0.000000350 -0.000000885 47 1 0.000002837 -0.000001888 -0.000001901 48 1 0.000002718 -0.000000842 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000051 Search for a local minimum. Step number 94 out of a maximum of 270 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 94 DE= 2.27D-11 DEPred=-1.77D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00273 0.00308 0.00435 0.00727 Eigenvalues --- 0.00869 0.00967 0.01494 0.01592 0.01652 Eigenvalues --- 0.01818 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02154 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02311 0.02459 Eigenvalues --- 0.02492 0.02579 0.03239 0.03567 0.04588 Eigenvalues --- 0.04805 0.04879 0.05146 0.05535 0.05567 Eigenvalues --- 0.05641 0.06038 0.06648 0.06691 0.07304 Eigenvalues --- 0.07730 0.08446 0.08497 0.09446 0.12570 Eigenvalues --- 0.15160 0.15696 0.15811 0.15899 0.15980 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16039 0.16087 0.16136 0.17025 0.18080 Eigenvalues --- 0.19366 0.20242 0.20794 0.22014 0.22148 Eigenvalues --- 0.22685 0.22984 0.23464 0.23662 0.23975 Eigenvalues --- 0.24411 0.24717 0.24936 0.24960 0.25036 Eigenvalues --- 0.25120 0.25748 0.25793 0.25912 0.27358 Eigenvalues --- 0.28431 0.29457 0.30192 0.30444 0.30778 Eigenvalues --- 0.32698 0.33615 0.34407 0.34477 0.34546 Eigenvalues --- 0.34670 0.34728 0.34964 0.35158 0.35309 Eigenvalues --- 0.35362 0.35390 0.35403 0.35434 0.35471 Eigenvalues --- 0.35805 0.35919 0.36066 0.36570 0.37404 Eigenvalues --- 0.40237 0.41263 0.42128 0.42304 0.42562 Eigenvalues --- 0.43189 0.43750 0.45376 0.46157 0.46496 Eigenvalues --- 0.46647 0.46957 0.47185 0.47244 0.47539 Eigenvalues --- 0.47969 0.48199 0.49302 0.49965 0.52247 Eigenvalues --- 0.52938 0.54142 0.54474 0.56003 0.59461 Eigenvalues --- 0.64103 0.67771 1.26106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.53413873D-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= 2.59030239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004276 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83803 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.827438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995913 7.980896 6.702270 2 9 0 -2.021067 10.794869 2.824878 3 9 0 2.455973 9.486215 0.047714 4 8 0 1.048787 8.394543 4.499215 5 7 0 1.085126 11.153075 5.099841 6 7 0 2.101568 10.866819 5.939427 7 7 0 2.715645 12.471290 4.466377 8 7 0 -0.528667 7.361650 6.475030 9 7 0 3.815393 4.272264 11.916716 10 6 0 3.051880 11.684240 5.520934 11 6 0 1.469609 12.101858 4.227236 12 6 0 -0.145196 10.402461 5.142132 13 6 0 -0.085433 9.167052 4.200851 14 6 0 -1.387759 8.319448 4.369450 15 6 0 -1.374629 7.097068 3.444434 16 6 0 -1.518757 7.871984 5.797061 17 6 0 -2.201521 7.295673 8.059293 18 6 0 -0.887688 7.036532 7.763089 19 6 0 3.017365 4.743823 11.213994 20 6 0 0.112753 6.453843 8.663789 21 6 0 -0.089428 6.421154 10.051803 22 6 0 0.857867 5.858283 10.892271 23 6 0 2.035996 5.322371 10.351030 24 6 0 2.253880 5.357400 8.966513 25 6 0 1.297125 5.919531 8.134995 26 6 0 0.058477 9.646034 2.765250 27 6 0 1.199037 9.328112 2.028183 28 6 0 1.343953 9.807253 0.734063 29 6 0 0.385385 10.606009 0.126379 30 6 0 -0.757891 10.929727 0.851247 31 6 0 -0.900404 10.449188 2.143917 32 1 0 4.021036 11.717427 5.999939 33 1 0 0.817861 12.487706 3.456387 34 1 0 0.858015 7.949095 5.349002 35 1 0 -2.243732 8.952930 4.122451 36 1 0 -2.739559 7.102769 8.976845 37 1 0 -0.985860 6.855501 10.483143 38 1 0 0.698060 5.838224 11.965380 39 1 0 3.166966 4.942285 8.552175 40 1 0 1.457246 5.942196 7.062421 41 1 0 1.969898 8.712404 2.474853 42 1 0 0.533495 10.963841 -0.886780 43 1 0 -1.539966 11.550728 0.427233 44 1 0 -0.972759 11.058218 4.869080 45 1 0 -0.281764 10.076410 6.174458 46 1 0 -0.494583 6.482820 3.647954 47 1 0 -2.270167 6.489659 3.598500 48 1 0 -1.345008 7.410137 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889063 0.000000 3 F 8.733394 5.428545 0.000000 4 O 4.624301 4.241341 4.794557 0.000000 5 N 5.411597 3.866808 5.493781 2.823397 0.000000 6 N 5.907181 5.167370 6.061679 3.048722 1.349074 7 N 7.601628 5.285958 5.338790 4.404470 2.190333 8 N 2.553900 5.228562 7.398124 2.731131 4.344005 9 N 9.345496 12.620229 13.034820 8.925616 10.063285 10 C 7.189306 5.813303 5.928115 3.984771 2.080283 11 C 6.561174 3.982418 5.028211 3.741022 1.345160 12 C 4.052727 3.007082 5.792985 2.422947 1.441841 13 C 4.016834 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985715 5.900257 2.441155 3.831198 15 C 3.744758 3.804663 5.649712 2.944309 5.024138 16 C 1.735873 4.198743 7.173508 2.923997 4.246397 17 C 1.715255 6.298891 9.522401 4.944307 5.868556 18 C 2.542001 6.308373 8.758311 4.030757 5.284961 19 C 8.184975 11.505574 12.144598 7.892485 9.066142 20 C 3.980359 7.582255 9.429884 4.688940 5.977460 21 C 4.701045 8.665394 10.768262 6.001753 6.949287 22 C 6.075624 9.886403 11.546439 6.880424 7.851033 23 C 6.760275 10.151402 11.120805 6.682557 7.904192 24 C 6.290458 9.249915 9.830205 5.534730 7.064488 25 C 4.973138 7.935784 8.914498 4.405253 6.053684 26 C 5.253771 2.376527 3.627469 2.356603 2.962346 27 C 6.423371 3.627006 2.350987 2.645775 3.574709 28 C 7.601942 4.082923 1.345633 4.032275 4.575833 29 C 7.846448 3.620577 2.355306 4.944935 5.052152 30 C 6.923787 2.347130 3.613629 4.795718 4.636501 31 C 5.591262 1.356130 4.072671 3.683523 3.629776 32 H 7.980758 6.887608 6.546504 4.704040 3.122217 33 H 6.737356 3.365117 4.828189 4.230224 2.133919 34 H 4.084740 4.770613 5.746291 0.978242 3.221669 35 H 2.857638 2.264070 6.243005 3.360719 4.108190 36 H 2.451635 7.210723 10.602063 6.005782 6.787073 37 H 4.427395 8.674059 11.298896 6.505063 7.192918 38 H 6.777669 10.747593 12.586853 7.899456 8.690978 39 H 7.115925 9.693831 9.668436 5.729856 7.404497 40 H 4.910868 7.321466 7.922350 3.570836 5.580632 41 H 6.562426 4.515194 2.593464 2.246669 3.691918 42 H 8.885290 4.508963 2.598573 5.989638 6.014960 43 H 7.364752 2.559586 4.513733 5.765777 5.374244 44 H 4.113836 2.312372 6.121517 3.364315 2.072955 45 H 3.469347 3.842010 6.736506 2.721301 2.045091 46 H 4.222527 4.647728 5.539666 2.600254 5.139527 47 H 3.519075 4.381253 6.627506 3.931327 5.937968 48 H 4.645644 3.477943 4.927394 3.334123 5.217049 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414886 6.377199 0.000000 9 N 9.063848 11.132881 7.617553 0.000000 10 C 1.321517 1.358158 5.693453 9.819694 0.000000 11 C 2.203699 1.321466 5.613845 11.222003 2.086058 12 C 2.428839 3.594595 3.342185 9.957941 3.465220 13 C 3.270295 4.339877 2.937316 9.935289 4.233390 14 C 4.596665 5.838246 2.467566 10.020664 5.688422 15 C 5.702627 6.830591 3.157557 10.329347 6.704326 16 C 4.700644 6.391752 1.303979 8.880390 5.958210 17 C 5.980258 7.992157 2.304925 7.760411 7.300754 18 C 5.189652 7.306771 1.376115 6.856586 6.492199 19 C 8.133316 10.263291 6.471873 1.163200 8.976721 20 C 5.554448 7.784792 2.454832 5.389839 6.772966 21 C 6.440189 8.698826 3.724348 4.831486 7.622117 22 C 7.152824 9.406132 4.867711 3.508833 8.222331 23 C 7.085721 9.284294 5.075385 2.592364 8.052033 24 C 6.288096 8.430415 4.238759 3.509920 7.248291 25 C 5.472048 7.641761 2.858095 4.832864 6.568436 26 C 3.967358 4.235144 4.396091 11.257937 4.550663 27 C 4.298838 4.257283 5.160076 11.410084 4.602573 28 C 5.365862 4.786314 6.515089 12.719900 5.417954 29 C 6.066699 5.267349 7.187957 13.816416 6.113428 30 C 5.836954 5.245095 6.664132 13.699684 6.073682 31 C 4.857175 4.749581 5.331944 12.486022 5.343234 32 H 2.100370 2.150389 6.316510 9.512149 1.081578 33 H 3.231201 2.149868 6.099327 12.167820 3.146228 34 H 3.226165 4.967904 1.880403 8.087029 4.335195 35 H 5.083896 6.090366 3.317868 10.925759 6.120402 36 H 6.843280 8.883951 3.348752 7.721528 8.153157 37 H 6.802076 9.024395 4.065733 5.637400 8.015210 38 H 7.972999 10.212897 5.828347 3.488892 9.013726 39 H 6.562135 8.578074 4.881144 3.491350 7.392944 40 H 5.091971 7.138073 2.510722 5.649223 6.155494 41 H 4.081925 4.318742 4.905994 10.595730 4.391026 42 H 7.004668 5.974150 8.264395 14.814776 6.922430 43 H 6.641746 5.939052 7.426099 14.617255 6.859203 44 H 3.260945 3.970298 4.054739 10.892417 4.124868 45 H 2.521954 4.199696 2.742486 9.135006 3.758376 46 H 5.586617 6.843768 2.960719 9.583051 6.568122 47 H 6.614494 7.835269 3.473847 10.542467 7.681381 48 H 6.030965 6.810601 4.158694 11.273456 6.881585 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321436 1.554289 0.000000 14 C 4.742511 2.545573 1.562982 0.000000 15 C 5.809509 3.913988 2.553239 1.532984 0.000000 16 C 5.411702 2.952781 2.505894 1.501818 2.481154 17 C 7.159697 4.731852 4.781993 3.914749 4.692559 18 C 6.611855 4.330148 4.227560 3.662339 4.346441 19 C 10.264065 8.881976 8.853050 8.890331 9.230029 20 C 7.309182 5.297188 5.226720 4.916642 5.465136 21 C 8.284116 6.321296 6.463251 6.130116 6.765052 22 C 9.153095 7.397283 7.524152 7.324436 7.873303 23 C 9.153311 7.595890 7.556900 7.515575 7.904618 24 C 8.280310 6.770089 6.534323 6.570255 6.832707 25 C 7.315839 5.579801 5.285390 5.210329 5.525054 26 C 3.187439 2.502644 1.520225 2.534736 3.002051 27 C 3.550030 3.557789 2.529089 3.631866 3.688779 28 C 4.181299 4.690726 3.804159 4.784544 4.699139 29 C 4.497792 5.047843 4.346676 5.135763 5.140021 30 C 4.211051 4.366359 3.844355 4.425838 4.668433 31 C 3.562092 3.092218 2.557153 3.118703 3.626699 32 H 3.130502 4.452243 5.157928 6.592407 7.549273 33 H 1.080677 2.849116 3.520924 4.803417 5.819462 34 H 4.344865 2.658615 1.921397 2.477939 3.055819 35 H 4.869870 2.746769 2.170311 1.093160 2.158535 36 H 8.078785 5.685394 5.840870 4.953358 5.698301 37 H 8.525841 6.466378 6.754349 6.299358 7.053575 38 H 9.985353 8.252276 8.484272 8.258648 8.859303 39 H 8.534963 7.239636 6.881916 7.045987 7.166463 40 H 6.780845 5.113638 4.579097 4.582299 4.737412 41 H 3.848316 3.800564 2.722161 3.875277 3.838653 42 H 5.322082 6.092910 5.430978 6.189669 6.111653 43 H 4.878659 5.049175 4.694440 5.099551 5.382000 44 H 2.732455 1.090612 2.193259 2.814732 4.228691 45 H 3.310803 1.091172 2.181880 2.751035 4.186151 46 H 5.980569 4.209302 2.770957 2.165992 1.092338 47 H 6.773331 4.712570 3.507752 2.172817 1.093009 48 H 5.769066 4.233954 2.815178 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726899 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717067 3.032461 2.500824 3.717028 1.403043 22 C 5.971976 4.410409 3.771872 2.451318 2.424050 23 C 6.314700 5.206010 4.264238 1.429164 2.797477 24 C 5.531849 4.942727 3.759942 2.451644 2.424511 25 C 4.148157 3.760322 2.481817 3.717762 1.402801 26 C 3.850558 6.217609 5.716915 10.206271 6.707145 27 C 4.869411 7.215877 6.518812 10.425984 7.312504 28 C 6.129791 8.516890 7.878091 11.758724 8.697228 29 C 6.577028 8.976721 8.525328 12.815138 9.497483 30 C 5.864281 8.200386 7.933938 12.645335 9.045849 31 C 4.513292 6.828560 6.574304 11.409050 7.713495 32 H 6.746695 7.906520 7.008212 8.764980 7.076446 33 H 5.678329 7.567074 7.153451 11.179714 8.001357 34 H 2.419865 4.139250 3.115776 7.023866 3.712009 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215179 6.611478 2.941903 37 H 4.824581 2.747114 2.727839 4.584664 2.162945 38 H 6.862843 5.078311 4.648633 2.672353 3.409116 39 H 6.174933 5.882348 4.631279 2.673397 3.409616 40 H 3.765874 4.026441 2.680899 4.594087 2.152632 41 H 4.890203 7.112934 6.240175 9.655020 6.844926 42 H 7.644937 10.048283 9.605402 13.830654 10.570265 43 H 6.509121 8.763075 8.638183 13.544646 9.826016 44 H 3.363235 5.083705 4.955449 9.800542 6.064522 45 H 2.555792 3.869182 3.483066 8.044729 4.413095 46 H 2.756333 4.799403 4.170786 8.520730 5.052553 47 H 2.703537 4.533547 4.422004 9.434071 5.597924 48 H 3.435153 5.727322 5.397953 10.191638 6.504269 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401994 0.000000 25 C 2.418328 2.792718 2.411088 1.386648 0.000000 26 C 7.969666 9.001919 8.952581 7.852887 6.652460 27 C 8.630703 9.525134 9.274495 8.063478 6.994369 28 C 10.017012 10.909622 10.633868 9.402255 8.360046 29 C 10.782046 11.775762 11.626902 10.449265 9.323748 30 C 10.267634 11.364523 11.379549 10.294617 9.076240 31 C 8.911644 10.035020 10.112537 9.078746 7.825596 32 H 7.833519 8.262573 7.985556 7.236942 6.752314 33 H 9.006982 9.962089 10.018082 9.124960 8.078365 34 H 5.034738 5.924468 5.771274 4.663873 3.474723 35 H 6.797656 8.063946 8.384046 7.524712 6.151397 36 H 2.939953 4.261346 5.278648 5.289693 4.289940 37 H 1.085496 2.135687 3.391100 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150663 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179292 8.957430 8.575014 7.312889 6.347438 42 H 11.860719 12.842040 12.663810 11.466442 10.364392 43 H 11.002224 12.151978 12.249967 11.210258 9.958366 44 H 7.010225 8.165130 8.485537 7.726544 6.498052 45 H 5.332138 6.430328 6.739188 6.041036 4.859655 46 H 6.416949 7.395897 7.258216 6.091608 4.864262 47 H 6.812154 7.961302 8.093347 7.110877 5.799173 48 H 7.819361 8.911872 8.890897 7.766415 6.490087 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518673 5.426541 6.208462 6.996565 7.068780 33 H 3.021495 3.488279 3.856508 3.849256 3.420094 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760897 4.047145 5.008246 5.060980 4.100759 36 H 7.271939 8.291477 9.588157 10.018419 9.197715 37 H 8.273064 9.076009 10.449184 11.099964 10.460627 38 H 9.977518 10.544107 11.929495 12.766812 12.311261 39 H 8.079384 8.103745 9.386914 10.526585 10.514668 40 H 5.842999 6.072450 7.416172 8.426667 8.268069 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972488 4.902085 4.954015 4.025625 45 H 3.453068 4.465906 5.684479 6.107767 5.412155 46 H 3.330310 3.686149 4.787780 5.493317 5.259837 47 H 4.009937 4.749536 5.680959 6.004325 5.435861 48 H 2.665374 3.207369 3.967848 4.285558 3.888859 31 32 33 34 35 31 C 0.000000 32 H 6.379491 0.000000 33 H 2.971627 4.162129 0.000000 34 H 4.428891 4.962736 4.917580 0.000000 35 H 2.820978 7.100333 4.723519 3.483238 0.000000 36 H 7.827510 8.709918 8.492834 5.178807 5.218628 37 H 9.081001 8.294965 9.184249 5.563742 6.814679 38 H 10.967097 9.010753 10.799672 6.946785 8.936838 39 H 9.377380 7.290122 9.403122 4.963111 8.061227 40 H 7.075533 6.407431 7.500399 2.706016 5.604032 41 H 3.371138 5.065922 4.067370 3.174848 4.530685 42 H 3.392059 7.756142 4.611522 6.933902 6.070351 43 H 2.137623 7.874490 3.951336 6.553311 4.571485 44 H 2.793325 5.162499 2.691739 3.639877 2.570032 45 H 4.094745 4.608414 3.796239 2.550675 3.053237 46 H 4.261326 7.302312 6.149623 2.621649 3.063677 47 H 4.435080 8.525005 6.747791 3.870366 2.518517 48 H 3.081855 7.766885 5.619686 3.722223 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324981 0.000000 38 H 4.727329 2.463223 0.000000 39 H 6.303576 4.963366 4.306760 0.000000 40 H 4.756587 4.301655 4.962478 2.478373 0.000000 41 H 8.188150 8.735978 9.997429 7.251249 5.383553 42 H 11.086562 12.184501 13.837524 11.501660 9.447753 43 H 9.711808 11.111864 13.067911 11.482221 9.190464 44 H 5.969999 7.012896 8.966462 8.252705 6.073660 45 H 4.768299 5.425383 7.242724 6.626199 4.572128 46 H 5.815610 6.862948 8.427186 6.311225 3.969948 47 H 5.433491 7.012960 8.901653 7.516361 5.117819 48 H 6.732501 8.112563 9.909022 8.020462 5.636368 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460313 5.950432 4.504919 0.000000 45 H 4.540657 7.163328 6.065252 1.773537 0.000000 46 H 3.524326 6.457578 6.095044 4.759629 4.398000 47 H 4.917451 6.927956 6.017021 4.916236 4.842942 48 H 3.562370 5.190791 4.589617 4.422172 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945693343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401750757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000041 -0.000012 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2771 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000043 -0.000003216 -0.000002083 2 9 -0.000000382 -0.000001541 -0.000000966 3 9 0.000002302 0.000002963 0.000001351 4 8 0.000000624 0.000000861 0.000000067 5 7 -0.000002144 0.000000995 0.000000634 6 7 -0.000002066 0.000001422 0.000001772 7 7 -0.000003125 0.000002359 0.000002345 8 7 0.000000339 -0.000000898 -0.000000745 9 7 -0.000000130 0.000001820 0.000000996 10 6 -0.000002719 0.000002186 0.000002005 11 6 -0.000002205 0.000001272 0.000001456 12 6 -0.000001700 -0.000000844 0.000000038 13 6 0.000000398 0.000000081 -0.000000175 14 6 0.000000719 -0.000001595 -0.000000817 15 6 0.000002528 -0.000000889 -0.000001097 16 6 0.000000361 -0.000001525 -0.000001352 17 6 -0.000000621 -0.000002648 -0.000001768 18 6 0.000000027 -0.000001587 -0.000000901 19 6 0.000000338 0.000000927 0.000001022 20 6 0.000000038 -0.000000923 -0.000000339 21 6 -0.000000815 -0.000001212 -0.000000853 22 6 -0.000000575 -0.000000724 -0.000000338 23 6 -0.000000340 0.000000662 0.000000306 24 6 0.000000727 0.000000962 0.000000380 25 6 0.000000714 0.000000213 0.000000073 26 6 0.000000479 0.000000335 0.000000210 27 6 0.000001458 0.000001472 0.000000503 28 6 0.000001426 0.000001821 0.000001099 29 6 0.000001304 0.000001167 0.000000371 30 6 0.000000666 -0.000000033 -0.000000246 31 6 -0.000000019 -0.000000325 -0.000000105 32 1 -0.000003114 0.000003131 0.000002719 33 1 -0.000002321 0.000000780 0.000001118 34 1 0.000000486 0.000000388 0.000000431 35 1 0.000000342 -0.000001928 -0.000001395 36 1 -0.000000666 -0.000003451 -0.000002019 37 1 -0.000001437 -0.000002110 -0.000001098 38 1 -0.000001364 -0.000000986 -0.000000326 39 1 0.000001340 0.000001788 0.000000901 40 1 0.000001299 0.000000648 0.000000039 41 1 0.000001528 0.000002041 0.000000958 42 1 0.000001473 0.000001467 0.000000653 43 1 0.000000229 -0.000000609 -0.000000470 44 1 -0.000001885 -0.000000926 -0.000000386 45 1 -0.000001748 -0.000000626 0.000000109 46 1 0.000002761 -0.000000359 -0.000000916 47 1 0.000002789 -0.000001953 -0.000001938 48 1 0.000002723 -0.000000850 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003451 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000087 Search for a local minimum. Step number 95 out of a maximum of 270 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 95 DE= 3.14D-11 DEPred=-2.83D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00304 0.00346 0.00473 0.00690 Eigenvalues --- 0.00873 0.00975 0.01480 0.01598 0.01650 Eigenvalues --- 0.01818 0.01911 0.02044 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02282 0.02314 0.02456 Eigenvalues --- 0.02492 0.02581 0.03246 0.03567 0.04584 Eigenvalues --- 0.04813 0.04890 0.05150 0.05535 0.05559 Eigenvalues --- 0.05642 0.06044 0.06656 0.06683 0.07230 Eigenvalues --- 0.07652 0.08452 0.08474 0.09444 0.12544 Eigenvalues --- 0.15095 0.15613 0.15808 0.15895 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16038 0.16098 0.16126 0.16961 0.18091 Eigenvalues --- 0.19343 0.20242 0.20891 0.21998 0.22104 Eigenvalues --- 0.22721 0.22983 0.23462 0.23664 0.23961 Eigenvalues --- 0.24390 0.24714 0.24933 0.24956 0.25035 Eigenvalues --- 0.25120 0.25741 0.25772 0.25914 0.27204 Eigenvalues --- 0.28484 0.29450 0.30205 0.30414 0.30763 Eigenvalues --- 0.32646 0.33598 0.34388 0.34474 0.34535 Eigenvalues --- 0.34666 0.34705 0.34960 0.35141 0.35310 Eigenvalues --- 0.35362 0.35390 0.35401 0.35433 0.35473 Eigenvalues --- 0.35790 0.35919 0.36057 0.36574 0.37406 Eigenvalues --- 0.40173 0.41250 0.42099 0.42305 0.42554 Eigenvalues --- 0.43114 0.43788 0.45374 0.46097 0.46499 Eigenvalues --- 0.46648 0.46949 0.47151 0.47257 0.47516 Eigenvalues --- 0.47992 0.48161 0.49241 0.49848 0.52187 Eigenvalues --- 0.52891 0.54147 0.54542 0.55934 0.59415 Eigenvalues --- 0.63937 0.67714 1.26109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.39901527D-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= 2.49120283D-03 Quartic linear search produced a step of -0.73249. Iteration 1 RMS(Cart)= 0.00003050 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 3.28032 -0.00000 -0.00000 0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 -0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 0.00000 2.46416 R14 2.60048 0.00000 -0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 -0.00000 0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 -0.00000 0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 0.00000 2.95361 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 -0.00000 -0.00000 -0.00000 2.89692 R24 2.83803 -0.00000 -0.00000 0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 -0.00000 0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 -0.00000 0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 -0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 -0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 0.00000 2.70073 R33 2.65137 -0.00000 -0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 -0.00000 0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 -0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 0.00000 2.64939 R40 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 0.00000 2.63562 R44 2.63924 0.00000 -0.00000 0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 0.00000 2.62267 R48 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 -0.00000 0.00000 1.56419 A2 1.85202 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1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 -0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 0.00000 1.87286 A24 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 -0.00000 0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 -0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 -0.00000 0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 -0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 -0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 -0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 -0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 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0.00000 2.09248 A58 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 0.00000 2.09666 A60 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 -0.00000 0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 0.00000 2.10209 A63 2.10703 -0.00000 -0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A66 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 -0.00000 0.00000 2.07103 A73 2.07688 -0.00000 -0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 A76 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3.13408 D28 0.01485 -0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13822 0.00000 -0.00000 -0.00000 -0.00000 -3.13823 D30 0.93566 0.00000 0.00001 0.00000 0.00001 0.93567 D31 3.05858 -0.00000 0.00001 0.00000 0.00001 3.05859 D32 -1.11153 0.00000 0.00001 0.00000 0.00001 -1.11152 D33 3.05788 0.00000 0.00000 0.00000 0.00000 3.05789 D34 -1.10239 -0.00000 0.00000 0.00000 0.00000 -1.10238 D35 1.01069 0.00000 0.00000 0.00000 0.00000 1.01069 D36 -1.12690 0.00000 0.00000 0.00000 0.00001 -1.12689 D37 0.99602 -0.00000 0.00000 0.00000 0.00000 0.99602 D38 3.10909 0.00000 0.00000 0.00000 0.00001 3.10910 D39 -1.03739 -0.00000 0.00000 -0.00000 0.00000 -1.03738 D40 1.08202 0.00000 0.00000 -0.00000 0.00000 1.08202 D41 -3.13518 -0.00000 0.00000 -0.00000 0.00000 -3.13518 D42 3.13067 -0.00000 0.00000 -0.00000 0.00000 3.13067 D43 -1.03311 0.00000 0.00000 -0.00000 0.00000 -1.03311 D44 1.03288 -0.00000 0.00000 -0.00000 0.00000 1.03288 D45 1.03474 0.00000 0.00000 -0.00000 0.00000 1.03474 D46 -3.12904 0.00000 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0.00000 0.00000 0.00000 -0.00254 D83 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D84 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 -0.00000 0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 -0.00000 0.00000 0.01668 D89 3.13889 0.00000 -0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D91 0.00737 0.00000 0.00000 -0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 -0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D97 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 -0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D100 0.00474 0.00000 -0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 -0.00000 0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 -0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 -0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 -0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 -0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 -0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D120 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 -0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.312655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980898 6.702270 2 9 0 -2.021070 10.794855 2.824873 3 9 0 2.455995 9.486240 0.047730 4 8 0 1.048789 8.394539 4.499217 5 7 0 1.085115 11.153079 5.099839 6 7 0 2.101569 10.866819 5.939410 7 7 0 2.715614 12.471319 4.466377 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815388 4.272250 11.916713 10 6 0 3.051869 11.684255 5.520917 11 6 0 1.469579 12.101878 4.227245 12 6 0 -0.145201 10.402454 5.142133 13 6 0 -0.085432 9.167047 4.200852 14 6 0 -1.387757 8.319439 4.369448 15 6 0 -1.374620 7.097059 3.444433 16 6 0 -1.518757 7.871978 5.797059 17 6 0 -2.201518 7.295678 8.059294 18 6 0 -0.887687 7.036531 7.763088 19 6 0 3.017361 4.743811 11.213991 20 6 0 0.112753 6.453839 8.663789 21 6 0 -0.089404 6.421201 10.051807 22 6 0 0.857890 5.858327 10.892275 23 6 0 2.035993 5.322362 10.351028 24 6 0 2.253853 5.357343 8.966506 25 6 0 1.297100 5.919477 8.134988 26 6 0 0.058481 9.646033 2.765253 27 6 0 1.199048 9.328122 2.028191 28 6 0 1.343968 9.807268 0.734074 29 6 0 0.385398 10.606020 0.126387 30 6 0 -0.757884 10.929727 0.851250 31 6 0 -0.900402 10.449183 2.143917 32 1 0 4.021031 11.717443 5.999912 33 1 0 0.817819 12.487731 3.456409 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952918 4.122446 36 1 0 -2.739553 7.102775 8.976848 37 1 0 -0.985815 6.855590 10.483149 38 1 0 0.698102 5.838305 11.965387 39 1 0 3.166919 4.942188 8.552164 40 1 0 1.457201 5.942107 7.062410 41 1 0 1.969910 8.712417 2.474863 42 1 0 0.533512 10.963857 -0.886770 43 1 0 -1.539961 11.550724 0.427233 44 1 0 -0.972769 11.058206 4.869081 45 1 0 -0.281765 10.076404 6.174460 46 1 0 -0.494575 6.482811 3.647959 47 1 0 -2.270158 6.489649 3.598492 48 1 0 -1.344991 7.410127 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733397 5.428545 0.000000 4 O 4.624298 4.241342 4.794557 0.000000 5 N 5.411588 3.866806 5.493766 2.823403 0.000000 6 N 5.907181 5.167366 6.061642 3.048716 1.349074 7 N 7.601619 5.285948 5.338776 4.404489 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344011 9 N 9.345495 12.620229 13.034815 8.925614 10.063297 10 C 7.189303 5.813295 5.928078 3.984775 2.080283 11 C 6.561160 3.982410 5.028212 3.741042 1.345160 12 C 4.052716 3.007085 5.792979 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441154 3.831199 15 C 3.744764 3.804662 5.649725 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246397 17 C 1.715255 6.298886 9.522402 4.944304 5.868550 18 C 2.542001 6.308370 8.758312 4.030754 5.284961 19 C 8.184973 11.505574 12.144594 7.892483 9.066154 20 C 3.980358 7.582253 9.429883 4.688938 5.977464 21 C 4.701046 8.665377 10.768244 6.001733 6.949255 22 C 6.075625 9.886390 11.546421 6.880408 7.851009 23 C 6.760273 10.151402 11.120802 6.682555 7.904202 24 C 6.290455 9.249928 9.830219 5.534746 7.064532 25 C 4.973135 7.935798 8.914515 4.405272 6.053730 26 C 5.253768 2.376527 3.627470 2.356603 2.962340 27 C 6.423372 3.627006 2.350987 2.645774 3.574699 28 C 7.601943 4.082922 1.345633 4.032274 4.575819 29 C 7.846448 3.620577 2.355306 4.944934 5.052139 30 C 6.923785 2.347130 3.613629 4.795718 4.636491 31 C 5.591258 1.356130 4.072672 3.683523 3.629769 32 H 7.980761 6.887600 6.546455 4.704041 3.122217 33 H 6.737335 3.365109 4.828215 4.230250 2.133918 34 H 4.084738 4.770614 5.746292 0.978242 3.221678 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451637 7.210719 10.602064 6.005778 6.787065 37 H 4.427397 8.674028 11.298865 6.505030 7.192857 38 H 6.777671 10.747571 12.586825 7.899431 8.690935 39 H 7.115921 9.693854 9.668465 5.729885 7.404567 40 H 4.910862 7.321493 7.922386 3.570880 5.580713 41 H 6.562428 4.515194 2.593464 2.246668 3.691909 42 H 8.885291 4.508963 2.598573 5.989638 6.014945 43 H 7.364750 2.559586 4.513732 5.765777 5.374235 44 H 4.113819 2.312375 6.121513 3.364315 2.072954 45 H 3.469338 3.842016 6.736500 2.721302 2.045092 46 H 4.222530 4.647729 5.539684 2.600253 5.139531 47 H 3.519088 4.381248 6.627518 3.931325 5.937969 48 H 4.645651 3.477943 4.927405 3.334115 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063866 11.132913 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819724 0.000000 11 C 2.203699 1.321466 5.613854 11.222024 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465220 13 C 3.270288 4.339882 2.937315 9.935288 4.233388 14 C 4.596664 5.838249 2.467565 10.020662 5.688423 15 C 5.702621 6.830597 3.157553 10.329339 6.704324 16 C 4.700649 6.391756 1.303979 8.880389 5.958216 17 C 5.980261 7.992153 2.304925 7.760410 7.300757 18 C 5.189659 7.306778 1.376115 6.856585 6.492209 19 C 8.133334 10.263320 6.471872 1.163200 8.976751 20 C 5.554460 7.784807 2.454832 5.389838 6.772983 21 C 6.440163 8.698798 3.724343 4.831487 7.622093 22 C 7.152804 9.406114 4.867707 3.508833 8.222316 23 C 7.085738 9.284320 5.075384 2.592364 8.052059 24 C 6.288150 8.430483 4.238761 3.509920 7.248361 25 C 5.472105 7.641827 2.858100 4.832864 6.568504 26 C 3.967341 4.235141 4.396090 11.257935 4.550649 27 C 4.298810 4.257278 5.160077 11.410080 4.602548 28 C 5.365830 4.786300 6.515090 12.719896 5.417922 29 C 6.066671 5.267329 7.187958 13.816413 6.113396 30 C 5.836934 5.245077 6.664132 13.699682 6.073658 31 C 4.857161 4.749570 5.331943 12.486021 5.343218 32 H 2.100370 2.150389 6.316526 9.512188 1.081578 33 H 3.231201 2.149868 6.099334 12.167838 3.146228 34 H 3.226168 4.967924 1.880402 8.087027 4.335207 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843284 8.883944 3.348751 7.721524 8.153159 37 H 6.802020 9.024330 4.065724 5.637402 8.015151 38 H 7.972959 10.212854 5.828342 3.488893 9.013686 39 H 6.562219 8.578179 4.881148 3.491349 7.393048 40 H 5.092065 7.138179 2.510731 5.649224 6.155602 41 H 4.081895 4.318743 4.905996 10.595725 4.391002 42 H 7.004638 5.974127 8.264396 14.814773 6.922395 43 H 6.641729 5.939032 7.426099 14.617253 6.859180 44 H 3.260948 3.970293 4.054735 10.892417 4.124868 45 H 2.521961 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843782 2.960713 9.583039 6.568124 47 H 6.614493 7.835274 3.473848 10.542463 7.681382 48 H 6.030952 6.810601 4.158689 11.273445 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809517 3.913987 2.553238 1.532983 0.000000 16 C 5.411703 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731842 4.781989 3.914749 4.692563 18 C 6.611856 4.330142 4.227557 3.662338 4.346441 19 C 10.264084 8.881977 8.853048 8.890329 9.230022 20 C 7.309189 5.297184 5.226718 4.916641 5.465133 21 C 8.284084 6.321265 6.463232 6.130109 6.765054 22 C 9.153072 7.397258 7.524136 7.324430 7.873303 23 C 9.153327 7.595889 7.556898 7.515573 7.904611 24 C 8.280365 6.770114 6.534337 6.570257 6.832694 25 C 7.315893 5.579830 5.285407 5.210333 5.525042 26 C 3.187444 2.502642 1.520224 2.534738 3.002055 27 C 3.550035 3.557785 2.529089 3.631870 3.688787 28 C 4.181299 4.690721 3.804158 4.784548 4.699149 29 C 4.497786 5.047839 4.346676 5.135766 5.140030 30 C 4.211042 4.366357 3.844355 4.425840 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157924 6.592407 7.549270 33 H 1.080677 2.849114 3.520938 4.803422 5.819474 34 H 4.344884 2.658616 1.921397 2.477939 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078773 5.685384 5.840866 4.953359 5.698306 37 H 8.525775 6.466323 6.754316 6.299346 7.053581 38 H 9.985308 8.252237 8.484247 8.258640 8.859306 39 H 8.535049 7.239680 6.881943 7.045993 7.166447 40 H 6.780936 5.113693 4.579134 4.582307 4.737391 41 H 3.848327 3.800559 2.722160 3.875282 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111662 43 H 4.878647 5.049174 4.694441 5.099552 5.382004 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186153 46 H 5.980585 4.209302 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942723 3.759941 2.451644 2.424510 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716912 10.206269 6.707143 27 C 4.869413 7.215877 6.518811 10.425982 7.312502 28 C 6.129793 8.516890 7.878091 11.758721 8.697227 29 C 6.577030 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513291 6.828557 6.574301 11.409048 7.713493 32 H 6.746703 7.906528 7.008227 8.765018 7.076468 33 H 5.678328 7.567058 7.153448 11.179730 8.001361 34 H 2.419864 4.139247 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611474 2.941900 37 H 4.824573 2.747123 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409115 39 H 6.174935 5.882342 4.631279 2.673396 3.409616 40 H 3.765878 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112934 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363227 5.083690 4.955440 9.800541 6.064516 45 H 2.555792 3.869172 3.483060 8.044729 4.413091 46 H 2.756331 4.799404 4.170783 8.520719 5.052547 47 H 2.703541 4.533558 4.422009 9.434068 5.597926 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852901 6.652477 27 C 8.630684 9.525117 9.274492 8.063492 6.994386 28 C 10.016994 10.909604 10.633865 9.402269 8.360063 29 C 10.782027 11.775746 11.626900 10.449279 9.323764 30 C 10.267616 11.364507 11.379547 10.294630 9.076255 31 C 8.911626 10.035005 10.112536 9.078760 7.825611 32 H 7.833500 8.262562 7.985591 7.237022 6.752390 33 H 9.006948 9.962064 10.018095 9.125010 8.078414 34 H 5.034720 5.924453 5.771272 4.663886 3.474742 35 H 6.797650 8.063941 8.384045 7.524716 6.151402 36 H 2.939961 4.261351 5.278644 5.289683 4.289929 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312904 6.347456 42 H 11.860701 12.842023 12.663808 11.466456 10.364408 43 H 11.002207 12.151962 12.249965 11.210271 9.958381 44 H 7.010193 8.165104 8.485534 7.726566 6.498076 45 H 5.332104 6.430301 6.739187 6.041061 4.859684 46 H 6.416948 7.395894 7.258205 6.091590 4.864244 47 H 6.812169 7.961314 8.093345 7.110862 5.799157 48 H 7.819359 8.911869 8.890889 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426510 6.208420 6.996526 7.068751 33 H 3.021513 3.488306 3.856531 3.849269 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273031 9.075977 10.449151 11.099931 10.460594 38 H 9.977493 10.544080 11.929468 12.766786 12.311236 39 H 8.079411 8.103774 9.386942 10.526613 10.514694 40 H 5.843033 6.072487 7.416207 8.426699 8.268099 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954012 4.025624 45 H 3.453068 4.465902 5.684474 6.107764 5.412154 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009938 4.749544 5.680968 6.004332 5.435863 48 H 2.665375 3.207375 3.967856 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962746 4.917602 0.000000 35 H 2.820978 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709926 8.492814 5.178803 5.218629 37 H 9.080969 8.294911 9.184181 5.563713 6.814667 38 H 10.967073 9.010717 10.799625 6.946763 8.936830 39 H 9.377405 7.290239 9.403202 4.963137 8.061234 40 H 7.075563 6.407545 7.500483 2.706060 5.604041 41 H 3.371138 5.065891 4.067400 3.174848 4.530689 42 H 3.392059 7.756099 4.611533 6.933902 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571486 44 H 2.793325 5.162500 2.691726 3.639877 2.570029 45 H 4.094747 4.608420 3.796233 2.550676 3.053243 46 H 4.261332 7.302311 6.149645 2.621645 3.063677 47 H 4.435080 8.525005 6.747798 3.870365 2.518516 48 H 3.081857 7.766872 5.619700 3.722216 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325004 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303563 4.963367 4.306760 0.000000 40 H 4.756571 4.301655 4.962478 2.478375 0.000000 41 H 8.188150 8.735946 9.997403 7.251279 5.383593 42 H 11.086563 12.184469 13.837497 11.501687 9.447785 43 H 9.711807 11.111832 13.067887 11.482246 9.190492 44 H 5.969984 7.012839 8.966422 8.252745 6.073707 45 H 4.768288 5.425323 7.242683 6.626241 4.572184 46 H 5.815611 6.862951 8.427186 6.311203 3.969919 47 H 5.433504 7.012984 8.901671 7.516336 5.117786 48 H 6.732507 8.112564 9.909020 8.020445 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950429 4.504919 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524342 6.457593 6.095052 4.759627 4.398000 47 H 4.917460 6.927964 6.017022 4.916231 4.842946 48 H 3.562374 5.190801 4.589623 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947394870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403452054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000033 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2105 1193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1312. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000196 -0.000003185 -0.000002028 2 9 -0.000000489 -0.000001517 -0.000000874 3 9 0.000002227 0.000002966 0.000001427 4 8 0.000000680 0.000000817 0.000000355 5 7 -0.000002149 0.000000671 0.000000963 6 7 -0.000002295 0.000001439 0.000001527 7 7 -0.000002890 0.000002197 0.000002261 8 7 0.000000449 -0.000000988 -0.000000768 9 7 -0.000000033 0.000001738 0.000001081 10 6 -0.000002755 0.000002452 0.000002111 11 6 -0.000002309 0.000001311 0.000001353 12 6 -0.000001477 -0.000000375 0.000000099 13 6 0.000000168 -0.000000135 -0.000000110 14 6 0.000000806 -0.000001298 -0.000001006 15 6 0.000002395 -0.000001085 -0.000001263 16 6 0.000000331 -0.000001645 -0.000001225 17 6 -0.000000437 -0.000002696 -0.000001671 18 6 -0.000000040 -0.000001556 -0.000000970 19 6 0.000000171 0.000001061 0.000000914 20 6 -0.000000015 -0.000000851 -0.000000523 21 6 -0.000000827 -0.000001326 -0.000000694 22 6 -0.000000866 -0.000000605 -0.000000236 23 6 -0.000000047 0.000000503 0.000000276 24 6 0.000000758 0.000000953 0.000000368 25 6 0.000000729 0.000000339 0.000000009 26 6 0.000000561 0.000000336 0.000000096 27 6 0.000001273 0.000001446 0.000000637 28 6 0.000001615 0.000001835 0.000000819 29 6 0.000001230 0.000001135 0.000000468 30 6 0.000000547 -0.000000014 -0.000000154 31 6 0.000000217 -0.000000376 -0.000000309 32 1 -0.000003122 0.000003091 0.000002753 33 1 -0.000002332 0.000000820 0.000001076 34 1 0.000000559 0.000000483 0.000000201 35 1 0.000000394 -0.000001956 -0.000001380 36 1 -0.000000761 -0.000003386 -0.000002051 37 1 -0.000001411 -0.000002167 -0.000001098 38 1 -0.000001369 -0.000001007 -0.000000315 39 1 0.000001367 0.000001813 0.000000883 40 1 0.000001328 0.000000636 0.000000102 41 1 0.000001547 0.000002034 0.000000978 42 1 0.000001504 0.000001468 0.000000616 43 1 0.000000242 -0.000000606 -0.000000454 44 1 -0.000001870 -0.000000994 -0.000000241 45 1 -0.000001769 -0.000000705 -0.000000012 46 1 0.000002809 -0.000000348 -0.000000898 47 1 0.000002835 -0.000001890 -0.000001900 48 1 0.000002716 -0.000000835 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000025 Search for a local minimum. Step number 96 out of a maximum of 270 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 96 DE= -5.09D-11 DEPred=-4.31D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00305 0.00334 0.00463 0.00698 Eigenvalues --- 0.00870 0.00973 0.01491 0.01590 0.01652 Eigenvalues --- 0.01818 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02312 0.02458 Eigenvalues --- 0.02493 0.02582 0.03245 0.03567 0.04586 Eigenvalues --- 0.04810 0.04877 0.05153 0.05535 0.05559 Eigenvalues --- 0.05641 0.06042 0.06647 0.06684 0.07252 Eigenvalues --- 0.07658 0.08444 0.08464 0.09441 0.12555 Eigenvalues --- 0.15133 0.15664 0.15808 0.15897 0.15983 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16036 0.16093 0.16134 0.16999 0.18078 Eigenvalues --- 0.19343 0.20240 0.20885 0.22008 0.22146 Eigenvalues --- 0.22722 0.22984 0.23460 0.23662 0.23964 Eigenvalues --- 0.24412 0.24718 0.24931 0.24958 0.25039 Eigenvalues --- 0.25120 0.25747 0.25783 0.25918 0.27357 Eigenvalues --- 0.28460 0.29445 0.30208 0.30419 0.30784 Eigenvalues --- 0.32654 0.33618 0.34392 0.34473 0.34539 Eigenvalues --- 0.34669 0.34712 0.34968 0.35142 0.35308 Eigenvalues --- 0.35362 0.35390 0.35397 0.35434 0.35471 Eigenvalues --- 0.35795 0.35920 0.36064 0.36576 0.37404 Eigenvalues --- 0.40318 0.41240 0.42050 0.42306 0.42571 Eigenvalues --- 0.43139 0.43790 0.45376 0.46100 0.46504 Eigenvalues --- 0.46636 0.46944 0.47133 0.47252 0.47511 Eigenvalues --- 0.47987 0.48179 0.49265 0.49849 0.52216 Eigenvalues --- 0.52910 0.54133 0.54527 0.55978 0.59412 Eigenvalues --- 0.64002 0.67737 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.08131705D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53301782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000583 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 -0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.058306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702272 2 9 0 -2.021072 10.794851 2.824871 3 9 0 2.455999 9.486245 0.047733 4 8 0 1.048789 8.394539 4.499217 5 7 0 1.085113 11.153078 5.099840 6 7 0 2.101565 10.866820 5.939412 7 7 0 2.715610 12.471322 4.466381 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815388 4.272245 11.916710 10 6 0 3.051865 11.684258 5.520922 11 6 0 1.469576 12.101879 4.227247 12 6 0 -0.145204 10.402453 5.142132 13 6 0 -0.085432 9.167046 4.200851 14 6 0 -1.387757 8.319436 4.369446 15 6 0 -1.374618 7.097056 3.444432 16 6 0 -1.518756 7.871977 5.797058 17 6 0 -2.201516 7.295685 8.059296 18 6 0 -0.887686 7.036533 7.763088 19 6 0 3.017361 4.743807 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089399 6.421209 10.051807 22 6 0 0.857895 5.858334 10.892274 23 6 0 2.035993 5.322360 10.351026 24 6 0 2.253849 5.357333 8.966503 25 6 0 1.297096 5.919469 8.134986 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328123 2.028192 28 6 0 1.343971 9.807270 0.734075 29 6 0 0.385400 10.606021 0.126387 30 6 0 -0.757883 10.929726 0.851249 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021025 11.717448 5.999918 33 1 0 0.817816 12.487731 3.456410 34 1 0 0.858015 7.949088 5.349003 35 1 0 -2.243731 8.952915 4.122444 36 1 0 -2.739550 7.102786 8.976851 37 1 0 -0.985806 6.855606 10.483150 38 1 0 0.698111 5.838319 11.965387 39 1 0 3.166911 4.942170 8.552160 40 1 0 1.457193 5.942093 7.062407 41 1 0 1.969912 8.712420 2.474865 42 1 0 0.533514 10.963858 -0.886770 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972771 11.058204 4.869079 45 1 0 -0.281769 10.076403 6.174459 46 1 0 -0.494573 6.482809 3.647960 47 1 0 -2.270156 6.489646 3.598491 48 1 0 -1.344989 7.410124 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866807 5.493765 2.823403 0.000000 6 N 5.907173 5.167367 6.061642 3.048717 1.349074 7 N 7.601611 5.285950 5.338777 4.404490 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344011 9 N 9.345495 12.620230 13.034813 8.925614 10.063299 10 C 7.189296 5.813297 5.928079 3.984777 2.080283 11 C 6.561153 3.982412 5.028211 3.741043 1.345160 12 C 4.052709 3.007085 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900263 2.441154 3.831199 15 C 3.744768 3.804661 5.649727 2.944305 5.024138 16 C 1.735872 4.198740 7.173513 2.923996 4.246395 17 C 1.715255 6.298883 9.522402 4.944302 5.868542 18 C 2.542001 6.308368 8.758312 4.030753 5.284957 19 C 8.184974 11.505575 12.144592 7.892483 9.066154 20 C 3.980358 7.582252 9.429883 4.688937 5.977462 21 C 4.701046 8.665375 10.768240 6.001730 6.949248 22 C 6.075625 9.886387 11.546418 6.880404 7.851003 23 C 6.760273 10.151402 11.120800 6.682554 7.904202 24 C 6.290454 9.249930 9.830221 5.534748 7.064538 25 C 4.973135 7.935800 8.914517 4.405275 6.053736 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645774 3.574698 28 C 7.601943 4.082922 1.345633 4.032274 4.575818 29 C 7.846447 3.620577 2.355305 4.944934 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980753 6.887601 6.546456 4.704043 3.122217 33 H 6.737329 3.365111 4.828213 4.230250 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221678 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210716 10.602064 6.005776 6.787056 37 H 4.427398 8.674023 11.298859 6.505025 7.192844 38 H 6.777672 10.747568 12.586820 7.899427 8.690925 39 H 7.115920 9.693858 9.668469 5.729890 7.404578 40 H 4.910861 7.321496 7.922391 3.570886 5.580724 41 H 6.562427 4.515194 2.593464 2.246668 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113813 2.312375 6.121511 3.364315 2.072953 45 H 3.469330 3.842015 6.736500 2.721302 2.045092 46 H 4.222534 4.647729 5.539687 2.600253 5.139531 47 H 3.519094 4.381247 6.627521 3.931326 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063868 11.132914 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222025 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270289 4.339883 2.937315 9.935288 4.233389 14 C 4.596664 5.838250 2.467565 10.020662 5.688423 15 C 5.702622 6.830599 3.157552 10.329337 6.704326 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304926 7.760410 7.300748 18 C 5.189655 7.306774 1.376115 6.856586 6.492204 19 C 8.133335 10.263320 6.471872 1.163200 8.976751 20 C 5.554457 7.784804 2.454832 5.389838 6.772980 21 C 6.440153 8.698789 3.724343 4.831487 7.622083 22 C 7.152797 9.406106 4.867706 3.508833 8.222307 23 C 7.085738 9.284319 5.075384 2.592364 8.052059 24 C 6.288157 8.430490 4.238761 3.509920 7.248368 25 C 5.472111 7.641834 2.858100 4.832864 6.568511 26 C 3.967342 4.235143 4.396091 11.257935 4.550651 27 C 4.298810 4.257279 5.160077 11.410079 4.602549 28 C 5.365830 4.786301 6.515091 12.719895 5.417923 29 C 6.066671 5.267331 7.187958 13.816412 6.113398 30 C 5.836935 5.245079 6.664132 13.699682 6.073660 31 C 4.857162 4.749572 5.331943 12.486021 5.343219 32 H 2.100370 2.150389 6.316526 9.512190 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226168 4.967925 1.880402 8.087027 4.335208 35 H 5.083897 6.090365 3.317868 10.925758 6.120402 36 H 6.843273 8.883934 3.348751 7.721524 8.153148 37 H 6.802004 9.024315 4.065723 5.637403 8.015134 38 H 7.972947 10.212841 5.828341 3.488893 9.013673 39 H 6.562232 8.578192 4.881149 3.491349 7.393063 40 H 5.092079 7.138193 2.510731 5.649224 6.155617 41 H 4.081895 4.318744 4.905996 10.595724 4.391003 42 H 7.004638 5.974129 8.264396 14.814772 6.922397 43 H 6.641730 5.939034 7.426099 14.617254 6.859182 44 H 3.260948 3.970292 4.054737 10.892420 4.124868 45 H 2.521962 4.199696 2.742488 9.135009 3.758381 46 H 5.586613 6.843784 2.960711 9.583036 6.568126 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030953 6.810604 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611852 4.330139 4.227556 3.662337 4.346441 19 C 10.264084 8.881978 8.853048 8.890329 9.230020 20 C 7.309187 5.297183 5.226717 4.916640 5.465133 21 C 8.284076 6.321260 6.463228 6.130108 6.765054 22 C 9.153066 7.397254 7.524134 7.324429 7.873303 23 C 9.153326 7.595890 7.556898 7.515572 7.904610 24 C 8.280371 6.770118 6.534339 6.570257 6.832691 25 C 7.315899 5.579834 5.285410 5.210332 5.525039 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181299 4.690720 3.804158 4.784549 4.699152 29 C 4.497786 5.047839 4.346676 5.135767 5.140031 30 C 4.211043 4.366357 3.844355 4.425841 4.668439 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549272 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344884 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685376 5.840863 4.953359 5.698309 37 H 8.525762 6.466314 6.754310 6.299344 7.053582 38 H 9.985298 8.252231 8.484243 8.258638 8.859306 39 H 8.535060 7.239688 6.881947 7.045993 7.166442 40 H 6.780948 5.113701 4.579139 4.582307 4.737387 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322074 6.092905 5.430977 6.189673 6.111664 43 H 4.878648 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770959 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206269 6.707142 27 C 4.869413 7.215876 6.518810 10.425981 7.312501 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525326 12.815135 9.497481 30 C 5.864281 8.200382 7.933935 12.645333 9.045846 31 C 4.513291 6.828554 6.574300 11.409048 7.713493 32 H 6.746702 7.906519 7.008222 8.765018 7.076465 33 H 5.678327 7.567051 7.153445 11.179731 8.001359 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611474 2.941900 37 H 4.824573 2.747124 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174935 5.882342 4.631279 2.673396 3.409616 40 H 3.765878 4.026431 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844924 42 H 7.644939 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544645 9.826013 44 H 3.363227 5.083685 4.955439 9.800543 6.064516 45 H 2.555790 3.869164 3.483057 8.044731 4.413091 46 H 2.756332 4.799407 4.170783 8.520716 5.052546 47 H 2.703542 4.533562 4.422010 9.434066 5.597926 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969644 9.001900 8.952578 7.852903 6.652479 27 C 8.630681 9.525113 9.274491 8.063494 6.994388 28 C 10.016990 10.909601 10.633864 9.402271 8.360065 29 C 10.782024 11.775743 11.626899 10.449281 9.323766 30 C 10.267613 11.364504 11.379546 10.294632 9.076257 31 C 8.911623 10.035002 10.112535 9.078761 7.825612 32 H 7.833488 8.262552 7.985590 7.237030 6.752397 33 H 9.006941 9.962058 10.018095 9.125015 8.078419 34 H 5.034717 5.924450 5.771271 4.663888 3.474744 35 H 6.797649 8.063940 8.384045 7.524716 6.151402 36 H 2.939962 4.261351 5.278644 5.289682 4.289928 37 H 1.085496 2.135688 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957409 8.575010 7.312906 6.347458 42 H 11.860697 12.842020 12.663807 11.466458 10.364410 43 H 11.002204 12.151960 12.249965 11.210273 9.958382 44 H 7.010189 8.165101 8.485536 7.726571 6.498080 45 H 5.332099 6.430297 6.739188 6.041067 4.859690 46 H 6.416948 7.395893 7.258203 6.091586 4.864240 47 H 6.812171 7.961315 8.093343 7.110858 5.799152 48 H 7.819359 8.911868 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426512 6.208422 6.996528 7.068753 33 H 3.021513 3.488305 3.856529 3.849269 3.420099 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273026 9.075971 10.449146 11.099926 10.460589 38 H 9.977489 10.544076 11.929463 12.766781 12.311232 39 H 8.079415 8.103778 9.386946 10.526616 10.514697 40 H 5.843038 6.072492 7.416212 8.426704 8.268103 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025623 45 H 3.453068 4.465902 5.684474 6.107764 5.412154 46 H 3.330319 3.686166 4.787798 5.493332 5.259848 47 H 4.009939 4.749546 5.680971 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962747 4.917602 0.000000 35 H 2.820978 7.100333 4.723516 3.483238 0.000000 36 H 7.827505 8.709914 8.492806 5.178801 5.218629 37 H 9.080964 8.294892 9.184169 5.563708 6.814666 38 H 10.967069 9.010702 10.799616 6.946759 8.936829 39 H 9.377408 7.290256 9.403212 4.963141 8.061235 40 H 7.075567 6.407562 7.500493 2.706067 5.604041 41 H 3.371138 5.065892 4.067399 3.174848 4.530690 42 H 3.392059 7.756101 4.611532 6.933902 6.070354 43 H 2.137623 7.874466 3.951332 6.553312 4.571486 44 H 2.793324 5.162499 2.691725 3.639878 2.570029 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261333 7.302314 6.149646 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766874 5.619701 3.722216 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325006 0.000000 38 H 4.727339 2.463225 0.000000 39 H 6.303562 4.963367 4.306760 0.000000 40 H 4.756570 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735941 9.997398 7.251283 5.383599 42 H 11.086561 12.184463 13.837492 11.501690 9.447789 43 H 9.711804 11.111827 13.067883 11.482250 9.190495 44 H 5.969978 7.012832 8.966418 8.252752 6.073715 45 H 4.768279 5.425313 7.242677 6.626251 4.572194 46 H 5.815615 6.862952 8.427186 6.311197 3.969914 47 H 5.433510 7.012989 8.901673 7.516329 5.117778 48 H 6.732510 8.112565 9.909020 8.020441 5.636346 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504918 0.000000 45 H 4.540652 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562376 5.190803 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948455625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404512789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2306 2097. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1497. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000208 -0.000003167 -0.000001997 2 9 -0.000000444 -0.000001511 -0.000000893 3 9 0.000002277 0.000002943 0.000001401 4 8 0.000000675 0.000000816 0.000000397 5 7 -0.000002180 0.000000751 0.000000973 6 7 -0.000002253 0.000001391 0.000001582 7 7 -0.000002856 0.000002193 0.000002258 8 7 0.000000459 -0.000000943 -0.000000783 9 7 0.000000007 0.000001715 0.000001119 10 6 -0.000002792 0.000002462 0.000002064 11 6 -0.000002348 0.000001272 0.000001329 12 6 -0.000001474 -0.000000355 0.000000089 13 6 0.000000116 -0.000000116 -0.000000105 14 6 0.000000818 -0.000001270 -0.000001018 15 6 0.000002373 -0.000001068 -0.000001279 16 6 0.000000334 -0.000001671 -0.000001197 17 6 -0.000000416 -0.000002737 -0.000001747 18 6 -0.000000065 -0.000001554 -0.000000892 19 6 0.000000084 0.000001113 0.000000827 20 6 -0.000000023 -0.000000838 -0.000000564 21 6 -0.000000790 -0.000001318 -0.000000678 22 6 -0.000000865 -0.000000620 -0.000000213 23 6 -0.000000044 0.000000503 0.000000301 24 6 0.000000774 0.000000959 0.000000375 25 6 0.000000726 0.000000308 0.000000012 26 6 0.000000570 0.000000296 0.000000055 27 6 0.000001273 0.000001445 0.000000654 28 6 0.000001548 0.000001866 0.000000837 29 6 0.000001251 0.000001124 0.000000450 30 6 0.000000546 -0.000000005 -0.000000127 31 6 0.000000172 -0.000000395 -0.000000315 32 1 -0.000003113 0.000003079 0.000002765 33 1 -0.000002317 0.000000838 0.000001092 34 1 0.000000562 0.000000478 0.000000170 35 1 0.000000410 -0.000001973 -0.000001388 36 1 -0.000000775 -0.000003398 -0.000002057 37 1 -0.000001410 -0.000002195 -0.000001094 38 1 -0.000001371 -0.000001024 -0.000000339 39 1 0.000001368 0.000001835 0.000000894 40 1 0.000001342 0.000000650 0.000000120 41 1 0.000001540 0.000002032 0.000000974 42 1 0.000001501 0.000001471 0.000000613 43 1 0.000000239 -0.000000601 -0.000000450 44 1 -0.000001867 -0.000001027 -0.000000202 45 1 -0.000001744 -0.000000679 -0.000000038 46 1 0.000002829 -0.000000354 -0.000000887 47 1 0.000002844 -0.000001884 -0.000001903 48 1 0.000002720 -0.000000835 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 Search for a local minimum. Step number 97 out of a maximum of 270 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 97 DE= 6.82D-12 DEPred=-1.06D-12 R=-6.45D+00 Trust test=-6.45D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00303 0.00320 0.00445 0.00714 Eigenvalues --- 0.00872 0.00968 0.01489 0.01591 0.01653 Eigenvalues --- 0.01818 0.01911 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02154 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02312 0.02457 Eigenvalues --- 0.02492 0.02581 0.03243 0.03567 0.04588 Eigenvalues --- 0.04810 0.04876 0.05153 0.05535 0.05562 Eigenvalues --- 0.05641 0.06042 0.06644 0.06690 0.07284 Eigenvalues --- 0.07674 0.08447 0.08487 0.09448 0.12564 Eigenvalues --- 0.15155 0.15655 0.15809 0.15897 0.15984 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16033 0.16092 0.16135 0.17017 0.18094 Eigenvalues --- 0.19360 0.20237 0.20814 0.22009 0.22140 Eigenvalues --- 0.22688 0.22984 0.23460 0.23661 0.23969 Eigenvalues --- 0.24410 0.24718 0.24930 0.24959 0.25038 Eigenvalues --- 0.25120 0.25745 0.25779 0.25912 0.27376 Eigenvalues --- 0.28460 0.29462 0.30209 0.30423 0.30784 Eigenvalues --- 0.32689 0.33603 0.34399 0.34474 0.34541 Eigenvalues --- 0.34669 0.34718 0.34966 0.35150 0.35308 Eigenvalues --- 0.35362 0.35390 0.35397 0.35434 0.35472 Eigenvalues --- 0.35798 0.35920 0.36072 0.36583 0.37405 Eigenvalues --- 0.40393 0.41262 0.42078 0.42313 0.42568 Eigenvalues --- 0.43139 0.43815 0.45377 0.46088 0.46504 Eigenvalues --- 0.46646 0.46947 0.47119 0.47272 0.47511 Eigenvalues --- 0.47992 0.48171 0.49279 0.49841 0.52260 Eigenvalues --- 0.52901 0.54130 0.54532 0.55977 0.59402 Eigenvalues --- 0.64017 0.67757 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.60723741D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56416919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.352965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980897 6.702269 2 9 0 -2.021070 10.794858 2.824875 3 9 0 2.455990 9.486237 0.047727 4 8 0 1.048788 8.394538 4.499215 5 7 0 1.085118 11.153076 5.099840 6 7 0 2.101569 10.866816 5.939414 7 7 0 2.715620 12.471311 4.466378 8 7 0 -0.528668 7.361642 6.475027 9 7 0 3.815391 4.272257 11.916714 10 6 0 3.051872 11.684249 5.520921 11 6 0 1.469586 12.101873 4.227244 12 6 0 -0.145200 10.402454 5.142133 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319440 4.369447 15 6 0 -1.374623 7.097060 3.444432 16 6 0 -1.518757 7.871978 5.797059 17 6 0 -2.201519 7.295677 8.059293 18 6 0 -0.887688 7.036531 7.763088 19 6 0 3.017363 4.743816 11.213993 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089409 6.421193 10.051806 22 6 0 0.857886 5.858320 10.892274 23 6 0 2.035994 5.322366 10.351029 24 6 0 2.253859 5.357355 8.966507 25 6 0 1.297105 5.919488 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328120 2.028189 28 6 0 1.343965 9.807266 0.734072 29 6 0 0.385396 10.606020 0.126386 30 6 0 -0.757885 10.929729 0.851250 31 6 0 -0.900402 10.449185 2.143918 32 1 0 4.021032 11.717437 5.999918 33 1 0 0.817827 12.487726 3.456407 34 1 0 0.858015 7.949088 5.349002 35 1 0 -2.243732 8.952920 4.122446 36 1 0 -2.739555 7.102774 8.976847 37 1 0 -0.985824 6.855574 10.483148 38 1 0 0.698095 5.838293 11.965386 39 1 0 3.166929 4.942208 8.552166 40 1 0 1.457209 5.942124 7.062412 41 1 0 1.969907 8.712414 2.474860 42 1 0 0.533509 10.963857 -0.886771 43 1 0 -1.539962 11.550727 0.427234 44 1 0 -0.972767 11.058207 4.869082 45 1 0 -0.281765 10.076403 6.174460 46 1 0 -0.494577 6.482812 3.647956 47 1 0 -2.270160 6.489650 3.598493 48 1 0 -1.344996 7.410129 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624299 4.241342 4.794557 0.000000 5 N 5.411589 3.866806 5.493769 2.823402 0.000000 6 N 5.907181 5.167367 6.061649 3.048717 1.349074 7 N 7.601620 5.285950 5.338778 4.404485 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344009 9 N 9.345495 12.620228 13.034816 8.925614 10.063292 10 C 7.189303 5.813297 5.928085 3.984774 2.080283 11 C 6.561162 3.982412 5.028212 3.741039 1.345160 12 C 4.052717 3.007084 5.792980 2.422948 1.441841 13 C 4.016831 2.879197 4.879463 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744763 3.804663 5.649723 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923997 4.246397 17 C 1.715255 6.298887 9.522402 4.944304 5.868549 18 C 2.542001 6.308370 8.758312 4.030755 5.284959 19 C 8.184974 11.505573 12.144595 7.892483 9.066148 20 C 3.980358 7.582252 9.429884 4.688938 5.977461 21 C 4.701045 8.665379 10.768247 6.001737 6.949259 22 C 6.075625 9.886391 11.546425 6.880410 7.851010 23 C 6.760274 10.151401 11.120802 6.682555 7.904197 24 C 6.290455 9.249925 9.830217 5.534742 7.064521 25 C 4.973136 7.935795 8.914512 4.405268 6.053719 26 C 5.253769 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355306 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591259 1.356130 4.072672 3.683523 3.629770 32 H 7.980759 6.887601 6.546463 4.704040 3.122217 33 H 6.737339 3.365111 4.828210 4.230245 2.133918 34 H 4.084739 4.770614 5.746292 0.978242 3.221676 35 H 2.857637 2.264069 6.243008 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005779 6.787064 37 H 4.427397 8.674033 11.298871 6.505037 7.192866 38 H 6.777671 10.747574 12.586830 7.899436 8.690939 39 H 7.115922 9.693849 9.668460 5.729879 7.404551 40 H 4.910863 7.321487 7.922380 3.570871 5.580695 41 H 6.562428 4.515194 2.593464 2.246668 3.691911 42 H 8.885291 4.508963 2.598573 5.989638 6.014948 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113821 2.312374 6.121514 3.364315 2.072954 45 H 3.469339 3.842015 6.736502 2.721302 2.045092 46 H 4.222530 4.647729 5.539680 2.600253 5.139530 47 H 3.519086 4.381250 6.627516 3.931325 5.937969 48 H 4.645649 3.477943 4.927404 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377209 0.000000 9 N 9.063858 11.132902 7.617553 0.000000 10 C 1.321517 1.358158 5.693462 9.819713 0.000000 11 C 2.203699 1.321466 5.613852 11.222016 2.086058 12 C 2.428840 3.594595 3.342183 9.957939 3.465220 13 C 3.270289 4.339881 2.937315 9.935288 4.233388 14 C 4.596664 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157554 10.329343 6.704324 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980259 7.992152 2.304925 7.760411 7.300755 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133326 10.263310 6.471873 1.163200 8.976740 20 C 5.554455 7.784801 2.454832 5.389839 6.772977 21 C 6.440165 8.698800 3.724344 4.831487 7.622095 22 C 7.152804 9.406113 4.867708 3.508834 8.222315 23 C 7.085731 9.284311 5.075384 2.592364 8.052050 24 C 6.288136 8.430466 4.238761 3.509921 7.248343 25 C 5.472091 7.641812 2.858099 4.832865 6.568488 26 C 3.967345 4.235141 4.396091 11.257935 4.550652 27 C 4.298815 4.257278 5.160077 11.410081 4.602552 28 C 5.365836 4.786302 6.515090 12.719897 5.417928 29 C 6.066676 5.267332 7.187958 13.816413 6.113402 30 C 5.836938 5.245080 6.664132 13.699682 6.073662 31 C 4.857163 4.749572 5.331943 12.486020 5.343221 32 H 2.100370 2.150388 6.316522 9.512175 1.081578 33 H 3.231202 2.149868 6.099332 12.167832 3.146228 34 H 3.226167 4.967920 1.880403 8.087027 4.335204 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843281 8.883944 3.348751 7.721526 8.153156 37 H 6.802028 9.024340 4.065726 5.637402 8.015160 38 H 7.972963 10.212858 5.828343 3.488893 9.013690 39 H 6.562199 8.578155 4.881148 3.491350 7.393024 40 H 5.092045 7.138156 2.510729 5.649224 6.155578 41 H 4.081901 4.318743 4.905996 10.595726 4.391007 42 H 7.004643 5.974131 8.264396 14.814773 6.922401 43 H 6.641732 5.939035 7.426099 14.617253 6.859184 44 H 3.260948 3.970294 4.054735 10.892415 4.124868 45 H 2.521960 4.199696 2.742485 9.135003 3.758380 46 H 5.586613 6.843778 2.960715 9.583044 6.568123 47 H 6.614493 7.835273 3.473848 10.542466 7.681381 48 H 6.030955 6.810602 4.158691 11.273450 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159688 4.731842 4.781989 3.914749 4.692563 18 C 6.611854 4.330142 4.227557 3.662338 4.346442 19 C 10.264076 8.881974 8.853048 8.890330 9.230025 20 C 7.309185 5.297183 5.226717 4.916641 5.465135 21 C 8.284088 6.321269 6.463235 6.130110 6.765054 22 C 9.153073 7.397260 7.524139 7.324431 7.873304 23 C 9.153320 7.595887 7.556898 7.515573 7.904614 24 C 8.280351 6.770106 6.534333 6.570257 6.832698 25 C 7.315880 5.579822 5.285403 5.210332 5.525046 26 C 3.187443 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366358 3.844356 4.425840 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157924 6.592407 7.549270 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344880 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078773 5.685384 5.840866 4.953358 5.698306 37 H 8.525785 6.466331 6.754321 6.299348 7.053580 38 H 9.985313 8.252242 8.484251 8.258641 8.859306 39 H 8.535029 7.239669 6.881937 7.045992 7.166451 40 H 6.780917 5.113680 4.579126 4.582305 4.737396 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092906 5.430977 6.189672 6.111661 43 H 4.878649 5.049174 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869413 7.215877 6.518811 10.425982 7.312503 28 C 6.129793 8.516890 7.878091 11.758721 8.697227 29 C 6.577029 8.976721 8.525327 12.815136 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713493 32 H 6.746701 7.906525 7.008222 8.765005 7.076461 33 H 5.678328 7.567059 7.153447 11.179724 8.001358 34 H 2.419865 4.139248 3.115774 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584666 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112934 6.240175 9.655018 6.844926 42 H 7.644939 10.048283 9.605402 13.830651 10.570264 43 H 6.509121 8.763072 8.638181 13.544645 9.826014 44 H 3.363228 5.083691 4.955440 9.800539 6.064515 45 H 2.555791 3.869172 3.483059 8.044726 4.413090 46 H 2.756332 4.799405 4.170785 8.520724 5.052550 47 H 2.703540 4.533556 4.422009 9.434070 5.597927 48 H 3.435153 5.727326 5.397953 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969650 9.001905 8.952578 7.852898 6.652473 27 C 8.630688 9.525120 9.274492 8.063489 6.994383 28 C 10.016997 10.909607 10.633866 9.402266 8.360060 29 C 10.782030 11.775748 11.626900 10.449277 9.323761 30 C 10.267619 11.364509 11.379546 10.294627 9.076252 31 C 8.911629 10.035007 10.112535 9.078757 7.825607 32 H 7.833500 8.262560 7.985579 7.237002 6.752372 33 H 9.006952 9.962065 10.018090 9.124997 8.078403 34 H 5.034724 5.924456 5.771272 4.663883 3.474738 35 H 6.797651 8.063941 8.384045 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957416 8.575012 7.312902 6.347453 42 H 11.860704 12.842026 12.663808 11.466453 10.364405 43 H 11.002209 12.151964 12.249965 11.210268 9.958378 44 H 7.010196 8.165106 8.485532 7.726559 6.498069 45 H 5.332108 6.430303 6.739184 6.041053 4.859675 46 H 6.416950 7.395897 7.258210 6.091595 4.864249 47 H 6.812167 7.961313 8.093347 7.110866 5.799161 48 H 7.819361 8.911871 8.890892 7.766406 6.490078 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208428 6.996533 7.068756 33 H 3.021510 3.488301 3.856526 3.849266 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273037 9.075983 10.449157 11.099937 10.460600 38 H 9.977497 10.544085 11.929473 12.766790 12.311240 39 H 8.079406 8.103768 9.386937 10.526607 10.514689 40 H 5.843027 6.072480 7.416201 8.426694 8.268094 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954013 4.025625 45 H 3.453068 4.465903 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680967 6.004332 5.435864 48 H 2.665376 3.207374 3.967856 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962743 4.917597 0.000000 35 H 2.820978 7.100332 4.723516 3.483238 0.000000 36 H 7.827507 8.709923 8.492816 5.178804 5.218629 37 H 9.080974 8.294918 9.184192 5.563719 6.814669 38 H 10.967076 9.010719 10.799631 6.946767 8.936831 39 H 9.377400 7.290212 9.403185 4.963131 8.061233 40 H 7.075557 6.407520 7.500465 2.706051 5.604039 41 H 3.371138 5.065896 4.067395 3.174848 4.530688 42 H 3.392059 7.756106 4.611530 6.933902 6.070354 43 H 2.137623 7.874468 3.951331 6.553312 4.571486 44 H 2.793325 5.162500 2.691728 3.639877 2.570029 45 H 4.094746 4.608419 3.796234 2.550675 3.053242 46 H 4.261331 7.302311 6.149641 2.621646 3.063677 47 H 4.435081 8.525004 6.747797 3.870365 2.518517 48 H 3.081857 7.766874 5.619698 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324999 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188150 8.735952 9.997408 7.251273 5.383586 42 H 11.086562 12.184474 13.837501 11.501682 9.447779 43 H 9.711807 11.111837 13.067890 11.482241 9.190487 44 H 5.969985 7.012847 8.966427 8.252735 6.073696 45 H 4.768288 5.425332 7.242688 6.626231 4.572171 46 H 5.815613 6.862952 8.427189 6.311209 3.969927 47 H 5.433502 7.012981 8.901669 7.516342 5.117793 48 H 6.732506 8.112565 9.909022 8.020450 5.636355 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950430 4.504919 0.000000 45 H 4.540653 7.163325 6.065253 1.773537 0.000000 46 H 3.524338 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927963 6.017024 4.916232 4.842945 48 H 3.562374 5.190800 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947699144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403756355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000006 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2943 2766. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000271 -0.000003140 -0.000002040 2 9 -0.000000489 -0.000001516 -0.000000878 3 9 0.000002245 0.000002963 0.000001410 4 8 0.000000645 0.000000827 0.000000330 5 7 -0.000001937 0.000000806 0.000000902 6 7 -0.000002359 0.000001452 0.000001452 7 7 -0.000002957 0.000002387 0.000002053 8 7 0.000000418 -0.000000978 -0.000000633 9 7 0.000000010 0.000001716 0.000001118 10 6 -0.000002783 0.000002201 0.000002337 11 6 -0.000002496 0.000001196 0.000001410 12 6 -0.000001471 -0.000000403 0.000000123 13 6 0.000000236 -0.000000070 -0.000000119 14 6 0.000000777 -0.000001342 -0.000001026 15 6 0.000002425 -0.000001061 -0.000001251 16 6 0.000000409 -0.000001682 -0.000001174 17 6 -0.000000393 -0.000002729 -0.000001684 18 6 0.000000029 -0.000001528 -0.000001118 19 6 -0.000000054 0.000001189 0.000000712 20 6 -0.000000027 -0.000000859 -0.000000542 21 6 -0.000000789 -0.000001285 -0.000000716 22 6 -0.000000674 -0.000000703 -0.000000272 23 6 -0.000000036 0.000000499 0.000000302 24 6 0.000000732 0.000000955 0.000000514 25 6 0.000000731 0.000000271 0.000000055 26 6 0.000000547 0.000000326 0.000000096 27 6 0.000001260 0.000001470 0.000000653 28 6 0.000001595 0.000001823 0.000000873 29 6 0.000001220 0.000001147 0.000000458 30 6 0.000000549 -0.000000018 -0.000000148 31 6 0.000000256 -0.000000407 -0.000000299 32 1 -0.000003037 0.000003123 0.000002772 33 1 -0.000002281 0.000000810 0.000001111 34 1 0.000000552 0.000000469 0.000000225 35 1 0.000000365 -0.000001960 -0.000001387 36 1 -0.000000769 -0.000003403 -0.000002033 37 1 -0.000001431 -0.000002155 -0.000001091 38 1 -0.000001379 -0.000001002 -0.000000343 39 1 0.000001330 0.000001829 0.000000892 40 1 0.000001323 0.000000645 0.000000114 41 1 0.000001538 0.000002040 0.000000969 42 1 0.000001501 0.000001471 0.000000614 43 1 0.000000243 -0.000000607 -0.000000458 44 1 -0.000001866 -0.000001002 -0.000000263 45 1 -0.000001770 -0.000000678 -0.000000031 46 1 0.000002794 -0.000000347 -0.000000895 47 1 0.000002822 -0.000001901 -0.000001909 48 1 0.000002719 -0.000000838 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000030 Search for a local minimum. Step number 98 out of a maximum of 270 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 98 DE= 1.14D-11 DEPred=-2.35D-12 R=-4.83D+00 Trust test=-4.83D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00303 0.00341 0.00467 0.00699 Eigenvalues --- 0.00872 0.00975 0.01487 0.01594 0.01652 Eigenvalues --- 0.01818 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02178 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02313 0.02458 Eigenvalues --- 0.02493 0.02584 0.03244 0.03568 0.04587 Eigenvalues --- 0.04811 0.04877 0.05153 0.05534 0.05558 Eigenvalues --- 0.05641 0.06044 0.06645 0.06682 0.07244 Eigenvalues --- 0.07646 0.08450 0.08471 0.09444 0.12550 Eigenvalues --- 0.15091 0.15635 0.15805 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16034 0.16092 0.16132 0.16978 0.18092 Eigenvalues --- 0.19346 0.20229 0.20899 0.22005 0.22131 Eigenvalues --- 0.22707 0.22984 0.23462 0.23661 0.23967 Eigenvalues --- 0.24409 0.24717 0.24935 0.24958 0.25037 Eigenvalues --- 0.25120 0.25745 0.25777 0.25914 0.27335 Eigenvalues --- 0.28468 0.29454 0.30209 0.30422 0.30772 Eigenvalues --- 0.32663 0.33603 0.34393 0.34473 0.34539 Eigenvalues --- 0.34669 0.34712 0.34963 0.35147 0.35308 Eigenvalues --- 0.35362 0.35390 0.35399 0.35433 0.35471 Eigenvalues --- 0.35793 0.35920 0.36062 0.36576 0.37400 Eigenvalues --- 0.40323 0.41278 0.42103 0.42304 0.42572 Eigenvalues --- 0.43127 0.43774 0.45376 0.46076 0.46501 Eigenvalues --- 0.46646 0.46957 0.47152 0.47240 0.47525 Eigenvalues --- 0.47976 0.48195 0.49289 0.49866 0.52205 Eigenvalues --- 0.52898 0.54124 0.54552 0.55968 0.59413 Eigenvalues --- 0.63990 0.67735 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.36770393D-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= 2.51563817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001444 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 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0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.248636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456000 9.486248 0.047734 4 8 0 1.048789 8.394539 4.499217 5 7 0 1.085112 11.153079 5.099840 6 7 0 2.101566 10.866821 5.939409 7 7 0 2.715606 12.471326 4.466380 8 7 0 -0.528667 7.361638 6.475026 9 7 0 3.815387 4.272244 11.916710 10 6 0 3.051864 11.684261 5.520919 11 6 0 1.469573 12.101882 4.227247 12 6 0 -0.145204 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319436 4.369446 15 6 0 -1.374617 7.097055 3.444432 16 6 0 -1.518756 7.871976 5.797058 17 6 0 -2.201515 7.295685 8.059296 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017360 4.743806 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089397 6.421214 10.051807 22 6 0 0.857896 5.858338 10.892275 23 6 0 2.035992 5.322359 10.351026 24 6 0 2.253845 5.357326 8.966503 25 6 0 1.297093 5.919463 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028193 28 6 0 1.343972 9.807272 0.734076 29 6 0 0.385401 10.606022 0.126388 30 6 0 -0.757883 10.929726 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021025 11.717451 5.999914 33 1 0 0.817811 12.487734 3.456413 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243731 8.952914 4.122443 36 1 0 -2.739549 7.102786 8.976851 37 1 0 -0.985801 6.855615 10.483151 38 1 0 0.698115 5.838327 11.965388 39 1 0 3.166906 4.942160 8.552159 40 1 0 1.457188 5.942083 7.062406 41 1 0 1.969914 8.712421 2.474865 42 1 0 0.533515 10.963860 -0.886768 43 1 0 -1.539961 11.550722 0.427232 44 1 0 -0.972772 11.058203 4.869080 45 1 0 -0.281768 10.076402 6.174459 46 1 0 -0.494571 6.482808 3.647959 47 1 0 -2.270155 6.489644 3.598491 48 1 0 -1.344988 7.410123 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866806 5.493763 2.823404 0.000000 6 N 5.907175 5.167366 6.061637 3.048717 1.349074 7 N 7.601611 5.285948 5.338776 4.404492 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344012 9 N 9.345494 12.620229 13.034814 8.925614 10.063301 10 C 7.189297 5.813296 5.928075 3.984778 2.080283 11 C 6.561152 3.982410 5.028212 3.741046 1.345160 12 C 4.052708 3.007085 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744768 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308368 8.758312 4.030753 5.284958 19 C 8.184973 11.505574 12.144593 7.892483 9.066156 20 C 3.980358 7.582252 9.429883 4.688937 5.977463 21 C 4.701046 8.665372 10.768239 6.001728 6.949245 22 C 6.075625 9.886386 11.546417 6.880403 7.851001 23 C 6.760273 10.151401 11.120801 6.682554 7.904203 24 C 6.290454 9.249931 9.830223 5.534750 7.064543 25 C 4.973134 7.935801 8.914519 4.405277 6.053741 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645774 3.574697 28 C 7.601943 4.082922 1.345633 4.032274 4.575817 29 C 7.846447 3.620577 2.355305 4.944934 5.052137 30 C 6.923783 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980754 6.887600 6.546451 4.704043 3.122217 33 H 6.737326 3.365109 4.828217 4.230253 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427398 8.674019 11.298856 6.505022 7.192838 38 H 6.777672 10.747565 12.586817 7.899424 8.690921 39 H 7.115920 9.693860 9.668473 5.729893 7.404586 40 H 4.910860 7.321499 7.922396 3.570891 5.580733 41 H 6.562428 4.515194 2.593464 2.246668 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113811 2.312375 6.121511 3.364315 2.072953 45 H 3.469330 3.842016 6.736499 2.721302 2.045092 46 H 4.222534 4.647729 5.539688 2.600253 5.139531 47 H 3.519095 4.381247 6.627522 3.931325 5.937970 48 H 4.645655 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063871 11.132919 7.617552 0.000000 10 C 1.321517 1.358158 5.693469 9.819731 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270288 4.339884 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702622 6.830599 3.157552 10.329336 6.704326 16 C 4.700648 6.391756 1.303979 8.880388 5.958216 17 C 5.980254 7.992145 2.304926 7.760409 7.300750 18 C 5.189657 7.306776 1.376115 6.856585 6.492207 19 C 8.133338 10.263326 6.471872 1.163200 8.976756 20 C 5.554459 7.784807 2.454832 5.389838 6.772983 21 C 6.440152 8.698787 3.724342 4.831487 7.622082 22 C 7.152796 9.406105 4.867706 3.508833 8.222307 23 C 7.085741 9.284324 5.075383 2.592364 8.052064 24 C 6.288164 8.430499 4.238761 3.509920 7.248378 25 C 5.472119 7.641842 2.858100 4.832864 6.568521 26 C 3.967340 4.235142 4.396091 11.257935 4.550649 27 C 4.298807 4.257278 5.160078 11.410080 4.602546 28 C 5.365826 4.786299 6.515091 12.719895 5.417919 29 C 6.066668 5.267328 7.187959 13.816412 6.113394 30 C 5.836932 5.245076 6.664132 13.699682 6.073657 31 C 4.857160 4.749570 5.331943 12.486021 5.343217 32 H 2.100370 2.150389 6.316529 9.512197 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226169 4.967928 1.880402 8.087027 4.335210 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843275 8.883934 3.348751 7.721524 8.153150 37 H 6.801999 9.024309 4.065722 5.637403 8.015130 38 H 7.972945 10.212838 5.828340 3.488893 9.013671 39 H 6.562242 8.578205 4.881149 3.491349 7.393076 40 H 5.092091 7.138206 2.510732 5.649224 6.155630 41 H 4.081891 4.318745 4.905997 10.595725 4.391001 42 H 7.004634 5.974125 8.264396 14.814772 6.922392 43 H 6.641727 5.939030 7.426099 14.617254 6.859179 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843785 2.960711 9.583036 6.568127 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030952 6.810604 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330139 4.227555 3.662337 4.346441 19 C 10.264088 8.881978 8.853048 8.890329 9.230019 20 C 7.309188 5.297182 5.226716 4.916640 5.465132 21 C 8.284074 6.321256 6.463226 6.130107 6.765054 22 C 9.153064 7.397251 7.524132 7.324428 7.873303 23 C 9.153329 7.595889 7.556898 7.515572 7.904609 24 C 8.280378 6.770121 6.534340 6.570257 6.832690 25 C 7.315906 5.579837 5.285412 5.210333 5.525038 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550036 3.557784 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047839 4.346676 5.135767 5.140032 30 C 4.211041 4.366357 3.844355 4.425841 4.668439 31 C 3.562087 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344887 2.658617 1.921397 2.477939 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525756 6.466307 6.754307 6.299343 7.053582 38 H 9.985294 8.252226 8.484241 8.258638 8.859306 39 H 8.535070 7.239692 6.881950 7.045993 7.166441 40 H 6.780959 5.113707 4.579143 4.582308 4.737385 41 H 3.848328 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092905 5.430977 6.189673 6.111665 43 H 4.878646 5.049174 4.694441 5.099552 5.382005 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186153 46 H 5.980587 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148158 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864281 8.200382 7.933935 12.645333 9.045846 31 C 4.513291 6.828554 6.574300 11.409048 7.713492 32 H 6.746704 7.906522 7.008226 8.765025 7.076470 33 H 5.678326 7.567050 7.153445 11.179733 8.001359 34 H 2.419864 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544645 9.826013 44 H 3.363225 5.083683 4.955437 9.800543 6.064515 45 H 2.555790 3.869163 3.483056 8.044730 4.413090 46 H 2.756332 4.799408 4.170783 8.520716 5.052546 47 H 2.703542 4.533563 4.422011 9.434065 5.597926 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952578 7.852905 6.652481 27 C 8.630679 9.525112 9.274491 8.063496 6.994391 28 C 10.016988 10.909599 10.633864 9.402273 8.360067 29 C 10.782022 11.775741 11.626899 10.449283 9.323768 30 C 10.267611 11.364502 11.379546 10.294634 9.076259 31 C 8.911621 10.035000 10.112535 9.078763 7.825614 32 H 7.833489 8.262554 7.985596 7.237041 6.752408 33 H 9.006938 9.962056 10.018097 9.125021 8.078425 34 H 5.034715 5.924449 5.771271 4.663890 3.474746 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312908 6.347461 42 H 11.860695 12.842018 12.663807 11.466460 10.364412 43 H 11.002202 12.151958 12.249965 11.210275 9.958384 44 H 7.010184 8.165098 8.485535 7.726573 6.498082 45 H 5.332095 6.430294 6.739187 6.041069 4.859692 46 H 6.416949 7.395894 7.258202 6.091585 4.864239 47 H 6.812172 7.961315 8.093343 7.110856 5.799150 48 H 7.819359 8.911868 8.890886 7.766399 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426508 6.208417 6.996523 7.068749 33 H 3.021515 3.488308 3.856532 3.849270 3.420098 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273022 9.075968 10.449143 11.099922 10.460585 38 H 9.977486 10.544073 11.929461 12.766778 12.311229 39 H 8.079418 8.103782 9.386950 10.526620 10.514701 40 H 5.843042 6.072497 7.416216 8.426708 8.268107 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025623 45 H 3.453068 4.465901 5.684473 6.107764 5.412154 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207378 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962749 4.917604 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827504 8.709918 8.492804 5.178801 5.218629 37 H 9.080960 8.294889 9.184162 5.563705 6.814664 38 H 10.967066 9.010700 10.799612 6.946757 8.936828 39 H 9.377411 7.290271 9.403222 4.963144 8.061236 40 H 7.075571 6.407576 7.500503 2.706072 5.604042 41 H 3.371138 5.065889 4.067403 3.174848 4.530690 42 H 3.392059 7.756095 4.611533 6.933902 6.070354 43 H 2.137623 7.874462 3.951331 6.553312 4.571486 44 H 2.793324 5.162499 2.691723 3.639877 2.570028 45 H 4.094746 4.608421 3.796232 2.550677 3.053243 46 H 4.261333 7.302314 6.149648 2.621644 3.063677 47 H 4.435081 8.525007 6.747799 3.870364 2.518516 48 H 3.081858 7.766873 5.619703 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735938 9.997395 7.251287 5.383604 42 H 11.086561 12.184460 13.837489 11.501694 9.447793 43 H 9.711804 11.111823 13.067880 11.482253 9.190499 44 H 5.969976 7.012824 8.966413 8.252756 6.073719 45 H 4.768278 5.425306 7.242672 6.626254 4.572200 46 H 5.815616 6.862953 8.427187 6.311195 3.969911 47 H 5.433511 7.012991 8.901675 7.516327 5.117775 48 H 6.732511 8.112565 9.909020 8.020440 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540651 7.163324 6.065253 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842946 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948482469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404539605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2961 2759. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000003166 -0.000001981 2 9 -0.000000463 -0.000001507 -0.000000887 3 9 0.000002275 0.000002942 0.000001403 4 8 0.000000692 0.000000808 0.000000422 5 7 -0.000002226 0.000000694 0.000001022 6 7 -0.000002265 0.000001441 0.000001550 7 7 -0.000002811 0.000002217 0.000002250 8 7 0.000000434 -0.000000928 -0.000000860 9 7 0.000000041 0.000001694 0.000001148 10 6 -0.000002800 0.000002453 0.000002072 11 6 -0.000002295 0.000001252 0.000001357 12 6 -0.000001449 -0.000000352 0.000000088 13 6 0.000000061 -0.000000134 -0.000000109 14 6 0.000000823 -0.000001228 -0.000001025 15 6 0.000002371 -0.000001077 -0.000001273 16 6 0.000000372 -0.000001691 -0.000001221 17 6 -0.000000460 -0.000002741 -0.000001720 18 6 -0.000000078 -0.000001539 -0.000000880 19 6 -0.000000125 0.000001238 0.000000649 20 6 -0.000000027 -0.000000838 -0.000000558 21 6 -0.000000787 -0.000001341 -0.000000590 22 6 -0.000000761 -0.000000670 -0.000000267 23 6 0.000000070 0.000000439 0.000000374 24 6 0.000000770 0.000000944 0.000000540 25 6 0.000000788 0.000000294 -0.000000008 26 6 0.000000571 0.000000288 0.000000066 27 6 0.000001277 0.000001437 0.000000657 28 6 0.000001552 0.000001872 0.000000825 29 6 0.000001255 0.000001122 0.000000450 30 6 0.000000533 -0.000000005 -0.000000118 31 6 0.000000187 -0.000000377 -0.000000337 32 1 -0.000003129 0.000003085 0.000002751 33 1 -0.000002331 0.000000851 0.000001066 34 1 0.000000574 0.000000478 0.000000158 35 1 0.000000411 -0.000001978 -0.000001382 36 1 -0.000000776 -0.000003388 -0.000002060 37 1 -0.000001417 -0.000002195 -0.000001101 38 1 -0.000001393 -0.000001017 -0.000000364 39 1 0.000001344 0.000001856 0.000000876 40 1 0.000001338 0.000000660 0.000000101 41 1 0.000001546 0.000002027 0.000000976 42 1 0.000001502 0.000001469 0.000000614 43 1 0.000000241 -0.000000603 -0.000000448 44 1 -0.000001880 -0.000001019 -0.000000207 45 1 -0.000001751 -0.000000692 -0.000000036 46 1 0.000002829 -0.000000358 -0.000000888 47 1 0.000002847 -0.000001880 -0.000001902 48 1 0.000002720 -0.000000837 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000029 Search for a local minimum. Step number 99 out of a maximum of 270 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 99 DE= -9.55D-12 DEPred=-4.25D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00312 0.00443 0.00716 Eigenvalues --- 0.00871 0.00970 0.01490 0.01591 0.01653 Eigenvalues --- 0.01818 0.01911 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02313 0.02458 Eigenvalues --- 0.02492 0.02583 0.03242 0.03569 0.04588 Eigenvalues --- 0.04809 0.04876 0.05150 0.05536 0.05564 Eigenvalues --- 0.05642 0.06042 0.06641 0.06688 0.07296 Eigenvalues --- 0.07683 0.08447 0.08483 0.09448 0.12566 Eigenvalues --- 0.15146 0.15661 0.15813 0.15897 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16036 0.16091 0.16129 0.17019 0.18090 Eigenvalues --- 0.19365 0.20241 0.20841 0.22011 0.22146 Eigenvalues --- 0.22696 0.22984 0.23461 0.23664 0.23968 Eigenvalues --- 0.24416 0.24717 0.24929 0.24959 0.25039 Eigenvalues --- 0.25123 0.25744 0.25786 0.25915 0.27376 Eigenvalues --- 0.28476 0.29473 0.30207 0.30425 0.30776 Eigenvalues --- 0.32695 0.33603 0.34402 0.34473 0.34543 Eigenvalues --- 0.34670 0.34723 0.34968 0.35151 0.35308 Eigenvalues --- 0.35362 0.35390 0.35402 0.35435 0.35474 Eigenvalues --- 0.35799 0.35920 0.36077 0.36578 0.37411 Eigenvalues --- 0.40271 0.41274 0.42107 0.42313 0.42593 Eigenvalues --- 0.43169 0.43798 0.45375 0.46138 0.46502 Eigenvalues --- 0.46667 0.46957 0.47129 0.47279 0.47522 Eigenvalues --- 0.47997 0.48183 0.49296 0.49841 0.52248 Eigenvalues --- 0.52901 0.54140 0.54536 0.55987 0.59401 Eigenvalues --- 0.64029 0.67754 1.26146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.50545124D-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= 2.56948882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 -0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 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0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.286001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980898 6.702270 2 9 0 -2.021070 10.794860 2.824874 3 9 0 2.455988 9.486233 0.047725 4 8 0 1.048788 8.394539 4.499216 5 7 0 1.085119 11.153076 5.099840 6 7 0 2.101568 10.866818 5.939416 7 7 0 2.715625 12.471308 4.466378 8 7 0 -0.528668 7.361644 6.475028 9 7 0 3.815392 4.272257 11.916713 10 6 0 3.051873 11.684248 5.520924 11 6 0 1.469590 12.101870 4.227242 12 6 0 -0.145200 10.402455 5.142133 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387758 8.319441 4.369448 15 6 0 -1.374624 7.097061 3.444433 16 6 0 -1.518758 7.871979 5.797059 17 6 0 -2.201519 7.295678 8.059294 18 6 0 -0.887688 7.036532 7.763088 19 6 0 3.017364 4.743817 11.213992 20 6 0 0.112753 6.453841 8.663789 21 6 0 -0.089412 6.421185 10.051806 22 6 0 0.857882 5.858313 10.892273 23 6 0 2.035995 5.322366 10.351029 24 6 0 2.253863 5.357363 8.966508 25 6 0 1.297109 5.919496 8.134990 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199044 9.328118 2.028188 28 6 0 1.343964 9.807264 0.734070 29 6 0 0.385395 10.606018 0.126385 30 6 0 -0.757885 10.929728 0.851249 31 6 0 -0.900402 10.449185 2.143917 32 1 0 4.021032 11.717436 5.999922 33 1 0 0.817833 12.487721 3.456402 34 1 0 0.858014 7.949089 5.349002 35 1 0 -2.243732 8.952922 4.122447 36 1 0 -2.739555 7.102775 8.976847 37 1 0 -0.985830 6.855560 10.483147 38 1 0 0.698089 5.838278 11.965385 39 1 0 3.166936 4.942222 8.552167 40 1 0 1.457216 5.942138 7.062413 41 1 0 1.969906 8.712412 2.474860 42 1 0 0.533508 10.963853 -0.886773 43 1 0 -1.539962 11.550727 0.427233 44 1 0 -0.972766 11.058209 4.869081 45 1 0 -0.281765 10.076404 6.174459 46 1 0 -0.494578 6.482813 3.647956 47 1 0 -2.270162 6.489652 3.598494 48 1 0 -1.344999 7.410130 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889059 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624299 4.241342 4.794557 0.000000 5 N 5.411589 3.866807 5.493770 2.823401 0.000000 6 N 5.907180 5.167368 6.061654 3.048719 1.349074 7 N 7.601620 5.285951 5.338780 4.404482 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344008 9 N 9.345495 12.620228 13.034815 8.925614 10.063291 10 C 7.189303 5.813298 5.928090 3.984774 2.080283 11 C 6.561164 3.982413 5.028211 3.741035 1.345160 12 C 4.052718 3.007084 5.792981 2.422948 1.441841 13 C 4.016831 2.879197 4.879463 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831198 15 C 3.744762 3.804662 5.649722 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923997 4.246396 17 C 1.715255 6.298887 9.522402 4.944304 5.868550 18 C 2.542001 6.308371 8.758312 4.030755 5.284959 19 C 8.184974 11.505573 12.144594 7.892483 9.066147 20 C 3.980358 7.582253 9.429883 4.688938 5.977461 21 C 4.701045 8.665383 10.768250 6.001740 6.949264 22 C 6.075625 9.886394 11.546427 6.880413 7.851015 23 C 6.760274 10.151401 11.120802 6.682555 7.904196 24 C 6.290456 9.249923 9.830213 5.534740 7.064515 25 C 4.973136 7.935792 8.914508 4.405265 6.053712 26 C 5.253769 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645774 3.574702 28 C 7.601943 4.082922 1.345633 4.032274 4.575823 29 C 7.846448 3.620577 2.355306 4.944934 5.052143 30 C 6.923786 2.347130 3.613629 4.795718 4.636494 31 C 5.591259 1.356130 4.072672 3.683523 3.629771 32 H 7.980758 6.887603 6.546470 4.704041 3.122217 33 H 6.737341 3.365112 4.828205 4.230241 2.133918 34 H 4.084738 4.770614 5.746292 0.978242 3.221675 35 H 2.857637 2.264069 6.243008 3.360719 4.108190 36 H 2.451636 7.210720 10.602064 6.005779 6.787065 37 H 4.427397 8.674039 11.298875 6.505042 7.192876 38 H 6.777671 10.747578 12.586834 7.899439 8.690947 39 H 7.115922 9.693845 9.668454 5.729874 7.404541 40 H 4.910864 7.321483 7.922373 3.570863 5.580683 41 H 6.562427 4.515194 2.593464 2.246668 3.691912 42 H 8.885291 4.508963 2.598573 5.989638 6.014949 43 H 7.364751 2.559586 4.513732 5.765777 5.374238 44 H 4.113823 2.312374 6.121514 3.364315 2.072954 45 H 3.469340 3.842014 6.736502 2.721302 2.045092 46 H 4.222530 4.647729 5.539678 2.600253 5.139529 47 H 3.519084 4.381250 6.627515 3.931326 5.937969 48 H 4.645649 3.477943 4.927403 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414891 6.377208 0.000000 9 N 9.063857 11.132898 7.617552 0.000000 10 C 1.321517 1.358158 5.693461 9.819710 0.000000 11 C 2.203699 1.321466 5.613851 11.222014 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465220 13 C 3.270291 4.339881 2.937315 9.935287 4.233389 14 C 4.596665 5.838248 2.467565 10.020663 5.688422 15 C 5.702624 6.830595 3.157555 10.329343 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958213 17 C 5.980258 7.992152 2.304925 7.760411 7.300754 18 C 5.189655 7.306774 1.376115 6.856586 6.492204 19 C 8.133324 10.263306 6.471873 1.163200 8.976737 20 C 5.554453 7.784800 2.454832 5.389838 6.772975 21 C 6.440170 8.698806 3.724345 4.831487 7.622099 22 C 7.152808 9.406117 4.867708 3.508833 8.222318 23 C 7.085729 9.284308 5.075385 2.592364 8.052047 24 C 6.288129 8.430457 4.238760 3.509920 7.248334 25 C 5.472083 7.641802 2.858098 4.832864 6.568478 26 C 3.967347 4.235142 4.396091 11.257935 4.550654 27 C 4.298819 4.257279 5.160077 11.410080 4.602556 28 C 5.365841 4.786304 6.515090 12.719896 5.417932 29 C 6.066680 5.267335 7.187958 13.816412 6.113406 30 C 5.836941 5.245083 6.664132 13.699682 6.073666 31 C 4.857166 4.749574 5.331943 12.486020 5.343223 32 H 2.100370 2.150389 6.316520 9.512171 1.081578 33 H 3.231201 2.149868 6.099331 12.167829 3.146228 34 H 3.226167 4.967917 1.880402 8.087027 4.335203 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843280 8.883944 3.348751 7.721527 8.153155 37 H 6.802037 9.024351 4.065727 5.637402 8.015170 38 H 7.972970 10.212866 5.828344 3.488892 9.013697 39 H 6.562187 8.578140 4.881147 3.491350 7.393009 40 H 5.092031 7.138140 2.510727 5.649224 6.155562 41 H 4.081905 4.318742 4.905995 10.595726 4.391010 42 H 7.004647 5.974133 8.264396 14.814772 6.922406 43 H 6.641734 5.939038 7.426099 14.617253 6.859188 44 H 3.260947 3.970295 4.054736 10.892416 4.124868 45 H 2.521959 4.199697 2.742486 9.135004 3.758379 46 H 5.586614 6.843777 2.960716 9.583045 6.568124 47 H 6.614493 7.835273 3.473847 10.542465 7.681382 48 H 6.030957 6.810602 4.158691 11.273450 6.881579 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952778 2.505893 1.501818 2.481154 17 C 7.159689 4.731844 4.781990 3.914749 4.692563 18 C 6.611854 4.330143 4.227558 3.662338 4.346442 19 C 10.264074 8.881975 8.853048 8.890330 9.230025 20 C 7.309185 5.297184 5.226718 4.916641 5.465135 21 C 8.284094 6.321275 6.463238 6.130111 6.765054 22 C 9.153078 7.397265 7.524141 7.324432 7.873304 23 C 9.153319 7.595888 7.556898 7.515574 7.904614 24 C 8.280344 6.770103 6.534331 6.570256 6.832699 25 C 7.315872 5.579818 5.285401 5.210331 5.525047 26 C 3.187442 2.502643 1.520224 2.534737 3.002054 27 C 3.550033 3.557786 2.529089 3.631869 3.688785 28 C 4.181298 4.690722 3.804158 4.784547 4.699147 29 C 4.497787 5.047840 4.346676 5.135766 5.140028 30 C 4.211044 4.366358 3.844356 4.425840 4.668437 31 C 3.562088 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520933 4.803420 5.819470 34 H 4.344877 2.658616 1.921397 2.477939 3.055816 35 H 4.869868 2.746769 2.170311 1.093160 2.158534 36 H 8.078774 5.685385 5.840867 4.953358 5.698305 37 H 8.525797 6.466341 6.754327 6.299350 7.053580 38 H 9.985321 8.252249 8.484255 8.258643 8.859305 39 H 8.535017 7.239663 6.881933 7.045990 7.166453 40 H 6.780903 5.113672 4.579120 4.582304 4.737399 41 H 3.848323 3.800561 2.722160 3.875280 3.838660 42 H 5.322075 6.092907 5.430977 6.189672 6.111660 43 H 4.878650 5.049174 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980579 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942725 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206269 6.707143 27 C 4.869412 7.215877 6.518811 10.425982 7.312502 28 C 6.129792 8.516890 7.878091 11.758721 8.697227 29 C 6.577029 8.976721 8.525328 12.815135 9.497482 30 C 5.864281 8.200385 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713494 32 H 6.746700 7.906523 7.008220 8.765001 7.076458 33 H 5.678328 7.567061 7.153448 11.179722 8.001358 34 H 2.419865 4.139248 3.115774 7.023864 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890205 7.112934 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570264 43 H 6.509122 8.763073 8.638182 13.544645 9.826014 44 H 3.363229 5.083693 4.955442 9.800540 6.064517 45 H 2.555791 3.869173 3.483060 8.044727 4.413091 46 H 2.756332 4.799405 4.170785 8.520724 5.052550 47 H 2.703540 4.533555 4.422008 9.434070 5.597926 48 H 3.435153 5.727326 5.397953 10.191633 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952579 7.852895 6.652470 27 C 8.630690 9.525122 9.274492 8.063486 6.994380 28 C 10.017000 10.909609 10.633865 9.402263 8.360056 29 C 10.782033 11.775751 11.626899 10.449274 9.323758 30 C 10.267622 11.364512 11.379547 10.294625 9.076250 31 C 8.911632 10.035009 10.112536 9.078754 7.825605 32 H 7.833504 8.262563 7.985575 7.236991 6.752361 33 H 9.006959 9.962070 10.018089 9.124990 8.078395 34 H 5.034726 5.924458 5.771272 4.663881 3.474734 35 H 6.797652 8.063942 8.384046 7.524714 6.151400 36 H 2.939959 4.261350 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179280 8.957418 8.575011 7.312898 6.347449 42 H 11.860707 12.842028 12.663807 11.466451 10.364402 43 H 11.002213 12.151967 12.249965 11.210266 9.958375 44 H 7.010203 8.165111 8.485534 7.726557 6.498066 45 H 5.332114 6.430308 6.739185 6.041051 4.859672 46 H 6.416950 7.395896 7.258210 6.091597 4.864251 47 H 6.812164 7.961311 8.093347 7.110868 5.799163 48 H 7.819361 8.911871 8.890892 7.766407 6.490080 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518662 5.426520 6.208434 6.996539 7.068760 33 H 3.021506 3.488296 3.856521 3.849263 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273042 9.075988 10.449162 11.099942 10.460606 38 H 9.977501 10.544089 11.929477 12.766794 12.311244 39 H 8.079401 8.103763 9.386932 10.526602 10.514684 40 H 5.843021 6.072473 7.416195 8.426688 8.268088 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954013 4.025624 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330315 3.686159 4.787790 5.493326 5.259843 47 H 4.009938 4.749542 5.680966 6.004331 5.435864 48 H 2.665376 3.207374 3.967855 4.285565 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379479 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962742 4.917594 0.000000 35 H 2.820979 7.100332 4.723516 3.483238 0.000000 36 H 7.827508 8.709921 8.492819 5.178804 5.218629 37 H 9.080980 8.294927 9.184204 5.563723 6.814672 38 H 10.967081 9.010726 10.799639 6.946770 8.936833 39 H 9.377395 7.290195 9.403172 4.963127 8.061231 40 H 7.075552 6.407504 7.500452 2.706044 5.604037 41 H 3.371138 5.065901 4.067389 3.174848 4.530688 42 H 3.392059 7.756112 4.611527 6.933902 6.070353 43 H 2.137623 7.874472 3.951332 6.553312 4.571486 44 H 2.793325 5.162499 2.691730 3.639877 2.570029 45 H 4.094746 4.608418 3.796235 2.550675 3.053241 46 H 4.261330 7.302311 6.149637 2.621646 3.063677 47 H 4.435081 8.525005 6.747796 3.870365 2.518517 48 H 3.081857 7.766877 5.619695 3.722219 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324996 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735957 9.997411 7.251267 5.383578 42 H 11.086562 12.184480 13.837505 11.501676 9.447773 43 H 9.711807 11.111843 13.067895 11.482237 9.190482 44 H 5.969987 7.012858 8.966435 8.252729 6.073689 45 H 4.768289 5.425343 7.242696 6.626225 4.572163 46 H 5.815613 6.862951 8.427188 6.311211 3.969930 47 H 5.433501 7.012977 8.901666 7.516345 5.117797 48 H 6.732506 8.112565 9.909022 8.020451 5.636356 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950430 4.504919 0.000000 45 H 4.540653 7.163325 6.065253 1.773537 0.000000 46 H 3.524336 6.457588 6.095050 4.759627 4.398000 47 H 4.917458 6.927963 6.017023 4.916233 4.842944 48 H 3.562374 5.190799 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947663403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403720640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1094 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3323 636. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000278 -0.000003139 -0.000002059 2 9 -0.000000449 -0.000001526 -0.000000902 3 9 0.000002267 0.000002960 0.000001390 4 8 0.000000627 0.000000840 0.000000288 5 7 -0.000001929 0.000000863 0.000000851 6 7 -0.000002323 0.000001457 0.000001465 7 7 -0.000002972 0.000002403 0.000002083 8 7 0.000000396 -0.000000976 -0.000000580 9 7 -0.000000022 0.000001737 0.000001090 10 6 -0.000002763 0.000002153 0.000002347 11 6 -0.000002551 0.000001163 0.000001419 12 6 -0.000001493 -0.000000439 0.000000107 13 6 0.000000290 -0.000000028 -0.000000132 14 6 0.000000775 -0.000001380 -0.000000995 15 6 0.000002437 -0.000001039 -0.000001232 16 6 0.000000405 -0.000001675 -0.000001160 17 6 -0.000000388 -0.000002724 -0.000001715 18 6 0.000000069 -0.000001547 -0.000001124 19 6 0.000000125 0.000001080 0.000000861 20 6 -0.000000022 -0.000000861 -0.000000531 21 6 -0.000000811 -0.000001260 -0.000000784 22 6 -0.000000731 -0.000000668 -0.000000247 23 6 -0.000000111 0.000000538 0.000000291 24 6 0.000000720 0.000000970 0.000000377 25 6 0.000000695 0.000000275 0.000000052 26 6 0.000000542 0.000000328 0.000000089 27 6 0.000001272 0.000001474 0.000000646 28 6 0.000001561 0.000001818 0.000000927 29 6 0.000001240 0.000001153 0.000000428 30 6 0.000000562 -0.000000017 -0.000000153 31 6 0.000000203 -0.000000413 -0.000000237 32 1 -0.000003041 0.000003128 0.000002763 33 1 -0.000002275 0.000000809 0.000001116 34 1 0.000000537 0.000000458 0.000000248 35 1 0.000000362 -0.000001956 -0.000001391 36 1 -0.000000756 -0.000003412 -0.000002024 37 1 -0.000001430 -0.000002148 -0.000001090 38 1 -0.000001374 -0.000001002 -0.000000322 39 1 0.000001349 0.000001814 0.000000896 40 1 0.000001318 0.000000642 0.000000124 41 1 0.000001532 0.000002044 0.000000964 42 1 0.000001497 0.000001472 0.000000616 43 1 0.000000236 -0.000000604 -0.000000463 44 1 -0.000001863 -0.000001003 -0.000000273 45 1 -0.000001760 -0.000000662 -0.000000019 46 1 0.000002790 -0.000000347 -0.000000898 47 1 0.000002816 -0.000001911 -0.000001914 48 1 0.000002720 -0.000000842 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000038 Search for a local minimum. Step number 100 out of a maximum of 270 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 16 100 DE= 5.14D-11 DEPred=-6.29D-12 R=-8.17D+00 Trust test=-8.17D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00303 0.00345 0.00470 0.00696 Eigenvalues --- 0.00872 0.00975 0.01485 0.01595 0.01652 Eigenvalues --- 0.01818 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02281 0.02314 0.02458 Eigenvalues --- 0.02493 0.02586 0.03243 0.03569 0.04586 Eigenvalues --- 0.04812 0.04877 0.05153 0.05534 0.05557 Eigenvalues --- 0.05642 0.06045 0.06644 0.06682 0.07240 Eigenvalues --- 0.07647 0.08451 0.08474 0.09445 0.12551 Eigenvalues --- 0.15079 0.15629 0.15808 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16036 0.16092 0.16129 0.16981 0.18099 Eigenvalues --- 0.19349 0.20226 0.20895 0.22003 0.22128 Eigenvalues --- 0.22708 0.22984 0.23463 0.23667 0.23967 Eigenvalues --- 0.24411 0.24716 0.24938 0.24957 0.25037 Eigenvalues --- 0.25122 0.25744 0.25773 0.25913 0.27327 Eigenvalues --- 0.28483 0.29462 0.30209 0.30420 0.30764 Eigenvalues --- 0.32665 0.33602 0.34392 0.34473 0.34539 Eigenvalues --- 0.34669 0.34709 0.34963 0.35148 0.35309 Eigenvalues --- 0.35362 0.35390 0.35400 0.35433 0.35472 Eigenvalues --- 0.35794 0.35920 0.36067 0.36576 0.37404 Eigenvalues --- 0.40279 0.41269 0.42078 0.42304 0.42590 Eigenvalues --- 0.43139 0.43773 0.45376 0.46090 0.46505 Eigenvalues --- 0.46646 0.46955 0.47157 0.47242 0.47525 Eigenvalues --- 0.47977 0.48201 0.49292 0.49867 0.52199 Eigenvalues --- 0.52898 0.54133 0.54539 0.55962 0.59420 Eigenvalues --- 0.63978 0.67730 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.55570003D-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= 2.50181015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.099875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456001 9.486249 0.047734 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085112 11.153079 5.099839 6 7 0 2.101567 10.866821 5.939408 7 7 0 2.715604 12.471327 4.466380 8 7 0 -0.528667 7.361638 6.475026 9 7 0 3.815386 4.272243 11.916711 10 6 0 3.051864 11.684262 5.520918 11 6 0 1.469571 12.101883 4.227248 12 6 0 -0.145204 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374616 7.097055 3.444432 16 6 0 -1.518756 7.871975 5.797058 17 6 0 -2.201515 7.295685 8.059296 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017359 4.743806 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089396 6.421216 10.051808 22 6 0 0.857898 5.858341 10.892275 23 6 0 2.035992 5.322359 10.351027 24 6 0 2.253844 5.357323 8.966502 25 6 0 1.297091 5.919459 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028193 28 6 0 1.343972 9.807273 0.734076 29 6 0 0.385401 10.606023 0.126389 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021025 11.717452 5.999912 33 1 0 0.817808 12.487735 3.456414 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243731 8.952913 4.122443 36 1 0 -2.739549 7.102786 8.976851 37 1 0 -0.985799 6.855620 10.483151 38 1 0 0.698117 5.838333 11.965389 39 1 0 3.166903 4.942154 8.552159 40 1 0 1.457186 5.942078 7.062406 41 1 0 1.969914 8.712422 2.474866 42 1 0 0.533516 10.963861 -0.886768 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972772 11.058202 4.869080 45 1 0 -0.281768 10.076401 6.174460 46 1 0 -0.494570 6.482808 3.647959 47 1 0 -2.270154 6.489644 3.598490 48 1 0 -1.344987 7.410123 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866805 5.493763 2.823405 0.000000 6 N 5.907175 5.167366 6.061636 3.048716 1.349074 7 N 7.601611 5.285947 5.338775 4.404493 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344013 9 N 9.345494 12.620229 13.034814 8.925614 10.063301 10 C 7.189297 5.813295 5.928073 3.984778 2.080283 11 C 6.561152 3.982410 5.028212 3.741047 1.345160 12 C 4.052708 3.007085 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744768 3.804662 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284958 19 C 8.184973 11.505574 12.144593 7.892483 9.066157 20 C 3.980358 7.582251 9.429883 4.688937 5.977463 21 C 4.701046 8.665371 10.768238 6.001727 6.949243 22 C 6.075625 9.886384 11.546416 6.880402 7.850999 23 C 6.760273 10.151401 11.120801 6.682554 7.904204 24 C 6.290454 9.249932 9.830225 5.534751 7.064545 25 C 4.973134 7.935802 8.914521 4.405278 6.053744 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645774 3.574696 28 C 7.601943 4.082922 1.345633 4.032274 4.575816 29 C 7.846447 3.620577 2.355305 4.944934 5.052136 30 C 6.923782 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980755 6.887599 6.546449 4.704044 3.122217 33 H 6.737325 3.365108 4.828218 4.230255 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005776 6.787056 37 H 4.427398 8.674017 11.298854 6.505020 7.192834 38 H 6.777672 10.747563 12.586816 7.899423 8.690918 39 H 7.115920 9.693862 9.668476 5.729895 7.404590 40 H 4.910860 7.321501 7.922398 3.570894 5.580738 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364747 2.559586 4.513732 5.765777 5.374233 44 H 4.113810 2.312375 6.121511 3.364315 2.072953 45 H 3.469330 3.842017 6.736499 2.721302 2.045092 46 H 4.222534 4.647729 5.539689 2.600252 5.139531 47 H 3.519095 4.381247 6.627522 3.931325 5.937970 48 H 4.645655 3.477943 4.927408 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132921 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819732 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465220 13 C 3.270288 4.339884 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830600 3.157552 10.329336 6.704326 16 C 4.700649 6.391756 1.303979 8.880388 5.958216 17 C 5.980255 7.992145 2.304926 7.760409 7.300750 18 C 5.189658 7.306776 1.376115 6.856585 6.492208 19 C 8.133338 10.263327 6.471872 1.163200 8.976758 20 C 5.554460 7.784807 2.454832 5.389838 6.772984 21 C 6.440151 8.698785 3.724342 4.831487 7.622081 22 C 7.152795 9.406104 4.867706 3.508833 8.222306 23 C 7.085741 9.284325 5.075383 2.592364 8.052065 24 C 6.288167 8.430503 4.238762 3.509920 7.248382 25 C 5.472122 7.641846 2.858100 4.832864 6.568525 26 C 3.967339 4.235142 4.396091 11.257935 4.550648 27 C 4.298805 4.257278 5.160078 11.410080 4.602545 28 C 5.365825 4.786299 6.515091 12.719896 5.417918 29 C 6.066666 5.267327 7.187959 13.816412 6.113392 30 C 5.836931 5.245075 6.664132 13.699682 6.073655 31 C 4.857159 4.749569 5.331943 12.486020 5.343216 32 H 2.100370 2.150389 6.316530 9.512199 1.081578 33 H 3.231201 2.149868 6.099335 12.167843 3.146228 34 H 3.226169 4.967929 1.880402 8.087027 4.335211 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843276 8.883934 3.348751 7.721523 8.153150 37 H 6.801996 9.024305 4.065721 5.637403 8.015126 38 H 7.972942 10.212836 5.828340 3.488893 9.013668 39 H 6.562246 8.578211 4.881150 3.491349 7.393082 40 H 5.092096 7.138212 2.510732 5.649224 6.155636 41 H 4.081890 4.318745 4.905997 10.595725 4.391000 42 H 7.004633 5.974124 8.264396 14.814772 6.922390 43 H 6.641726 5.939029 7.426099 14.617253 6.859177 44 H 3.260949 3.970291 4.054735 10.892419 4.124868 45 H 2.521962 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843786 2.960711 9.583035 6.568127 47 H 6.614493 7.835277 3.473846 10.542460 7.681383 48 H 6.030952 6.810604 4.158688 11.273442 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159679 4.731834 4.781986 3.914749 4.692567 18 C 6.611853 4.330138 4.227555 3.662337 4.346441 19 C 10.264088 8.881977 8.853048 8.890328 9.230019 20 C 7.309189 5.297182 5.226716 4.916640 5.465132 21 C 8.284072 6.321254 6.463225 6.130107 6.765055 22 C 9.153063 7.397249 7.524131 7.324428 7.873303 23 C 9.153330 7.595889 7.556898 7.515572 7.904609 24 C 8.280381 6.770122 6.534341 6.570257 6.832690 25 C 7.315909 5.579838 5.285413 5.210333 5.525038 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550037 3.557783 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211041 4.366357 3.844355 4.425841 4.668440 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658617 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685375 5.840863 4.953359 5.698310 37 H 8.525751 6.466304 6.754304 6.299342 7.053583 38 H 9.985291 8.252224 8.484239 8.258637 8.859307 39 H 8.535075 7.239694 6.881951 7.045994 7.166440 40 H 6.780964 5.113710 4.579145 4.582308 4.737384 41 H 3.848329 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878645 5.049174 4.694441 5.099552 5.382006 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864281 8.200382 7.933934 12.645333 9.045846 31 C 4.513290 6.828554 6.574300 11.409048 7.713492 32 H 6.746704 7.906523 7.008227 8.765027 7.076471 33 H 5.678326 7.567049 7.153444 11.179734 8.001359 34 H 2.419864 4.139245 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509120 8.763069 8.638179 13.544645 9.826013 44 H 3.363225 5.083682 4.955436 9.800542 6.064514 45 H 2.555790 3.869163 3.483056 8.044729 4.413089 46 H 2.756332 4.799408 4.170783 8.520715 5.052546 47 H 2.703542 4.533564 4.422011 9.434065 5.597926 48 H 3.435153 5.727330 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952578 7.852906 6.652482 27 C 8.630678 9.525111 9.274491 8.063497 6.994392 28 C 10.016988 10.909599 10.633865 9.402274 8.360068 29 C 10.782021 11.775740 11.626899 10.449284 9.323769 30 C 10.267609 11.364501 11.379546 10.294635 9.076260 31 C 8.911620 10.034999 10.112535 9.078764 7.825615 32 H 7.833488 8.262553 7.985598 7.237046 6.752412 33 H 9.006936 9.962054 10.018098 9.125023 8.078427 34 H 5.034714 5.924448 5.771271 4.663891 3.474748 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261351 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575011 7.312910 6.347462 42 H 11.860694 12.842018 12.663807 11.466461 10.364413 43 H 11.002200 12.151957 12.249965 11.210275 9.958385 44 H 7.010182 8.165095 8.485534 7.726573 6.498083 45 H 5.332092 6.430292 6.739187 6.041070 4.859693 46 H 6.416949 7.395894 7.258202 6.091584 4.864238 47 H 6.812173 7.961316 8.093343 7.110855 5.799150 48 H 7.819359 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426507 6.208416 6.996521 7.068748 33 H 3.021516 3.488309 3.856534 3.849271 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273020 9.075966 10.449141 11.099920 10.460583 38 H 9.977485 10.544072 11.929459 12.766777 12.311227 39 H 8.079420 8.103784 9.386952 10.526622 10.514702 40 H 5.843044 6.072499 7.416219 8.426710 8.268109 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412154 46 H 3.330319 3.686167 4.787799 5.493334 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207378 3.967860 4.285570 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962750 4.917605 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827504 8.709918 8.492803 5.178801 5.218629 37 H 9.080958 8.294886 9.184158 5.563703 6.814663 38 H 10.967064 9.010698 10.799608 6.946756 8.936828 39 H 9.377413 7.290278 9.403226 4.963145 8.061236 40 H 7.075573 6.407583 7.500508 2.706074 5.604043 41 H 3.371138 5.065888 4.067404 3.174849 4.530690 42 H 3.392059 7.756093 4.611534 6.933902 6.070354 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793324 5.162499 2.691723 3.639877 2.570028 45 H 4.094747 4.608421 3.796232 2.550677 3.053244 46 H 4.261333 7.302314 6.149649 2.621643 3.063677 47 H 4.435081 8.525007 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619703 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735936 9.997394 7.251289 5.383607 42 H 11.086561 12.184458 13.837488 11.501696 9.447795 43 H 9.711804 11.111821 13.067878 11.482254 9.190501 44 H 5.969975 7.012820 8.966410 8.252758 6.073722 45 H 4.768278 5.425302 7.242669 6.626256 4.572202 46 H 5.815616 6.862954 8.427187 6.311194 3.969910 47 H 5.433511 7.012992 8.901676 7.516325 5.117773 48 H 6.732511 8.112565 9.909020 8.020440 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540651 7.163324 6.065253 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759626 4.398000 47 H 4.917463 6.927967 6.017023 4.916231 4.842946 48 H 3.562377 5.190804 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948559240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404616366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000018 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1325 705. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000226 -0.000003166 -0.000001957 2 9 -0.000000467 -0.000001504 -0.000000887 3 9 0.000002286 0.000002937 0.000001397 4 8 0.000000710 0.000000800 0.000000427 5 7 -0.000002218 0.000000657 0.000001092 6 7 -0.000002301 0.000001477 0.000001509 7 7 -0.000002732 0.000002248 0.000002255 8 7 0.000000409 -0.000000917 -0.000000873 9 7 -0.000000031 0.000001736 0.000001082 10 6 -0.000002828 0.000002436 0.000002067 11 6 -0.000002324 0.000001214 0.000001355 12 6 -0.000001425 -0.000000341 0.000000086 13 6 0.000000028 -0.000000125 -0.000000111 14 6 0.000000828 -0.000001214 -0.000001045 15 6 0.000002368 -0.000001080 -0.000001275 16 6 0.000000441 -0.000001722 -0.000001198 17 6 -0.000000459 -0.000002742 -0.000001706 18 6 -0.000000074 -0.000001529 -0.000000916 19 6 0.000000166 0.000001068 0.000000908 20 6 -0.000000037 -0.000000839 -0.000000550 21 6 -0.000000800 -0.000001335 -0.000000630 22 6 -0.000000919 -0.000000601 -0.000000223 23 6 -0.000000028 0.000000495 0.000000279 24 6 0.000000791 0.000000957 0.000000385 25 6 0.000000741 0.000000329 -0.000000021 26 6 0.000000564 0.000000283 0.000000077 27 6 0.000001275 0.000001432 0.000000667 28 6 0.000001537 0.000001882 0.000000819 29 6 0.000001248 0.000001122 0.000000454 30 6 0.000000532 -0.000000011 -0.000000109 31 6 0.000000199 -0.000000371 -0.000000357 32 1 -0.000003122 0.000003091 0.000002753 33 1 -0.000002342 0.000000866 0.000001045 34 1 0.000000576 0.000000478 0.000000157 35 1 0.000000407 -0.000001977 -0.000001380 36 1 -0.000000782 -0.000003383 -0.000002070 37 1 -0.000001403 -0.000002213 -0.000001094 38 1 -0.000001378 -0.000001034 -0.000000327 39 1 0.000001383 0.000001842 0.000000885 40 1 0.000001351 0.000000657 0.000000114 41 1 0.000001552 0.000002024 0.000000978 42 1 0.000001502 0.000001469 0.000000615 43 1 0.000000245 -0.000000605 -0.000000447 44 1 -0.000001881 -0.000001016 -0.000000206 45 1 -0.000001755 -0.000000698 -0.000000048 46 1 0.000002828 -0.000000358 -0.000000887 47 1 0.000002845 -0.000001881 -0.000001901 48 1 0.000002720 -0.000000838 -0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000037 Search for a local minimum. Step number 101 out of a maximum of 270 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 101 DE= -1.59D-11 DEPred=-9.10D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00259 0.00292 0.00308 0.00439 0.00722 Eigenvalues --- 0.00872 0.00970 0.01490 0.01592 0.01653 Eigenvalues --- 0.01818 0.01911 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02155 0.02175 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02282 0.02314 0.02459 Eigenvalues --- 0.02492 0.02585 0.03242 0.03569 0.04588 Eigenvalues --- 0.04809 0.04876 0.05150 0.05538 0.05567 Eigenvalues --- 0.05642 0.06042 0.06642 0.06690 0.07304 Eigenvalues --- 0.07702 0.08446 0.08488 0.09448 0.12568 Eigenvalues --- 0.15170 0.15670 0.15815 0.15898 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16035 0.16091 0.16137 0.17034 0.18090 Eigenvalues --- 0.19371 0.20252 0.20846 0.22013 0.22149 Eigenvalues --- 0.22692 0.22989 0.23464 0.23672 0.23972 Eigenvalues --- 0.24425 0.24723 0.24931 0.24960 0.25040 Eigenvalues --- 0.25128 0.25747 0.25788 0.25912 0.27404 Eigenvalues --- 0.28504 0.29485 0.30201 0.30429 0.30776 Eigenvalues --- 0.32714 0.33619 0.34408 0.34473 0.34547 Eigenvalues --- 0.34671 0.34724 0.34968 0.35152 0.35308 Eigenvalues --- 0.35362 0.35390 0.35397 0.35435 0.35475 Eigenvalues --- 0.35802 0.35920 0.36085 0.36576 0.37411 Eigenvalues --- 0.40466 0.41302 0.42120 0.42317 0.42600 Eigenvalues --- 0.43147 0.43897 0.45377 0.46110 0.46508 Eigenvalues --- 0.46648 0.46954 0.47131 0.47280 0.47518 Eigenvalues --- 0.47997 0.48200 0.49318 0.49864 0.52249 Eigenvalues --- 0.52909 0.54159 0.54529 0.56030 0.59408 Eigenvalues --- 0.64056 0.67798 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.80037539D-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= 2.58784177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 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A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.337003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995912 7.980898 6.702270 2 9 0 -2.021069 10.794863 2.824875 3 9 0 2.455983 9.486226 0.047722 4 8 0 1.048787 8.394540 4.499215 5 7 0 1.085121 11.153075 5.099841 6 7 0 2.101568 10.866818 5.939421 7 7 0 2.715632 12.471301 4.466378 8 7 0 -0.528668 7.361646 6.475029 9 7 0 3.815393 4.272260 11.916714 10 6 0 3.051875 11.684245 5.520928 11 6 0 1.469597 12.101865 4.227240 12 6 0 -0.145199 10.402457 5.142132 13 6 0 -0.085433 9.167049 4.200851 14 6 0 -1.387759 8.319444 4.369449 15 6 0 -1.374627 7.097064 3.444433 16 6 0 -1.518758 7.871981 5.797060 17 6 0 -2.201520 7.295676 8.059293 18 6 0 -0.887688 7.036532 7.763089 19 6 0 3.017365 4.743819 11.213993 20 6 0 0.112753 6.453842 8.663789 21 6 0 -0.089418 6.421173 10.051805 22 6 0 0.857877 5.858302 10.892273 23 6 0 2.035996 5.322368 10.351029 24 6 0 2.253870 5.357378 8.966509 25 6 0 1.297115 5.919510 8.134991 26 6 0 0.058478 9.646033 2.765251 27 6 0 1.199042 9.328116 2.028187 28 6 0 1.343960 9.807260 0.734068 29 6 0 0.385391 10.606015 0.126383 30 6 0 -0.757887 10.929728 0.851248 31 6 0 -0.900403 10.449186 2.143917 32 1 0 4.021034 11.717432 5.999929 33 1 0 0.817844 12.487715 3.456396 34 1 0 0.858014 7.949091 5.349002 35 1 0 -2.243733 8.952925 4.122449 36 1 0 -2.739557 7.102773 8.976847 37 1 0 -0.985842 6.855537 10.483146 38 1 0 0.698078 5.838258 11.965383 39 1 0 3.166948 4.942247 8.552169 40 1 0 1.457227 5.942161 7.062416 41 1 0 1.969903 8.712409 2.474858 42 1 0 0.533504 10.963849 -0.886775 43 1 0 -1.539963 11.550727 0.427233 44 1 0 -0.972763 11.058212 4.869080 45 1 0 -0.281765 10.076406 6.174458 46 1 0 -0.494581 6.482816 3.647956 47 1 0 -2.270164 6.489654 3.598496 48 1 0 -1.345003 7.410133 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889061 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624299 4.241342 4.794557 0.000000 5 N 5.411592 3.866808 5.493774 2.823400 0.000000 6 N 5.907180 5.167369 6.061663 3.048720 1.349074 7 N 7.601623 5.285954 5.338783 4.404478 2.190333 8 N 2.553900 5.228562 7.398125 2.731130 4.344007 9 N 9.345496 12.620229 13.034816 8.925615 10.063288 10 C 7.189304 5.813301 5.928099 3.984773 2.080283 11 C 6.561168 3.982415 5.028210 3.741030 1.345160 12 C 4.052721 3.007083 5.792982 2.422947 1.441841 13 C 4.016832 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985714 5.900259 2.441155 3.831198 15 C 3.744761 3.804663 5.649719 2.944307 5.024138 16 C 1.735872 4.198742 7.173510 2.923997 4.246396 17 C 1.715255 6.298889 9.522401 4.944305 5.868552 18 C 2.542001 6.308372 8.758312 4.030756 5.284959 19 C 8.184975 11.505574 12.144595 7.892484 9.066145 20 C 3.980358 7.582254 9.429883 4.688939 5.977460 21 C 4.701045 8.665388 10.768254 6.001745 6.949273 22 C 6.075625 9.886398 11.546431 6.880417 7.851022 23 C 6.760275 10.151402 11.120802 6.682555 7.904194 24 C 6.290456 9.249920 9.830209 5.534735 7.064504 25 C 4.973137 7.935789 8.914504 4.405260 6.053701 26 C 5.253770 2.376527 3.627470 2.356603 2.962343 27 C 6.423371 3.627006 2.350987 2.645775 3.574705 28 C 7.601943 4.082923 1.345633 4.032275 4.575827 29 C 7.846448 3.620577 2.355306 4.944934 5.052146 30 C 6.923786 2.347130 3.613629 4.795718 4.636497 31 C 5.591261 1.356130 4.072672 3.683523 3.629773 32 H 7.980758 6.887605 6.546482 4.704040 3.122217 33 H 6.737347 3.365114 4.828198 4.230235 2.133919 34 H 4.084739 4.770613 5.746291 0.978242 3.221672 35 H 2.857637 2.264070 6.243007 3.360719 4.108190 36 H 2.451636 7.210721 10.602064 6.005780 6.787068 37 H 4.427396 8.674047 11.298883 6.505050 7.192892 38 H 6.777671 10.747585 12.586840 7.899445 8.690959 39 H 7.115923 9.693840 9.668446 5.729867 7.404523 40 H 4.910866 7.321476 7.922364 3.570852 5.580663 41 H 6.562427 4.515194 2.593464 2.246668 3.691914 42 H 8.885291 4.508963 2.598573 5.989638 6.014953 43 H 7.364752 2.559586 4.513732 5.765777 5.374240 44 H 4.113829 2.312374 6.121515 3.364315 2.072954 45 H 3.469342 3.842013 6.736504 2.721302 2.045092 46 H 4.222528 4.647728 5.539674 2.600254 5.139529 47 H 3.519081 4.381251 6.627512 3.931326 5.937969 48 H 4.645647 3.477942 4.927400 3.334120 5.217048 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414889 6.377204 0.000000 9 N 9.063853 11.132891 7.617553 0.000000 10 C 1.321517 1.358158 5.693458 9.819703 0.000000 11 C 2.203699 1.321466 5.613849 11.222009 2.086058 12 C 2.428839 3.594595 3.342184 9.957940 3.465220 13 C 3.270292 4.339879 2.937315 9.935288 4.233389 14 C 4.596665 5.838247 2.467565 10.020664 5.688422 15 C 5.702625 6.830594 3.157556 10.329345 6.704325 16 C 4.700646 6.391754 1.303979 8.880390 5.958212 17 C 5.980257 7.992154 2.304925 7.760411 7.300753 18 C 5.189653 7.306773 1.376115 6.856587 6.492201 19 C 8.133321 10.263300 6.471874 1.163200 8.976730 20 C 5.554451 7.784796 2.454832 5.389839 6.772971 21 C 6.440177 8.698813 3.724346 4.831487 7.622106 22 C 7.152814 9.406122 4.867709 3.508834 8.222323 23 C 7.085726 9.284302 5.075385 2.592364 8.052041 24 C 6.288115 8.430439 4.238760 3.509921 7.248317 25 C 5.472068 7.641785 2.858097 4.832865 6.568462 26 C 3.967352 4.235143 4.396090 11.257936 4.550658 27 C 4.298826 4.257280 5.160076 11.410081 4.602562 28 C 5.365848 4.786307 6.515090 12.719897 5.417940 29 C 6.066687 5.267340 7.187958 13.816413 6.113414 30 C 5.836946 5.245088 6.664132 13.699683 6.073672 31 C 4.857169 4.749577 5.331943 12.486021 5.343227 32 H 2.100370 2.150389 6.316516 9.512162 1.081578 33 H 3.231201 2.149868 6.099329 12.167826 3.146228 34 H 3.226166 4.967912 1.880403 8.087028 4.335200 35 H 5.083897 6.090366 3.317868 10.925759 6.120401 36 H 6.843280 8.883947 3.348752 7.721528 8.153156 37 H 6.802052 9.024368 4.065730 5.637402 8.015185 38 H 7.972981 10.212877 5.828345 3.488893 9.013708 39 H 6.562166 8.578113 4.881145 3.491350 7.392983 40 H 5.092007 7.138113 2.510725 5.649224 6.155535 41 H 4.081912 4.318742 4.905995 10.595726 4.391015 42 H 7.004655 5.974139 8.264395 14.814773 6.922415 43 H 6.641739 5.939043 7.426099 14.617254 6.859194 44 H 3.260947 3.970296 4.054737 10.892417 4.124868 45 H 2.521958 4.199697 2.742486 9.135006 3.758378 46 H 5.586615 6.843773 2.960717 9.583048 6.568123 47 H 6.614494 7.835271 3.473848 10.542467 7.681381 48 H 6.030960 6.810601 4.158692 11.273453 6.881581 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321440 1.554289 0.000000 14 C 4.742512 2.545573 1.562982 0.000000 15 C 5.809512 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952779 2.505894 1.501818 2.481154 17 C 7.159692 4.731847 4.781991 3.914749 4.692561 18 C 6.611854 4.330145 4.227558 3.662338 4.346442 19 C 10.264070 8.881975 8.853049 8.890331 9.230027 20 C 7.309183 5.297185 5.226718 4.916641 5.465136 21 C 8.284102 6.321283 6.463243 6.130113 6.765053 22 C 9.153084 7.397272 7.524145 7.324434 7.873304 23 C 9.153315 7.595888 7.556899 7.515574 7.904616 24 C 8.280330 6.770097 6.534327 6.570256 6.832702 25 C 7.315859 5.579811 5.285396 5.210330 5.525050 26 C 3.187441 2.502643 1.520225 2.534737 3.002053 27 C 3.550031 3.557787 2.529089 3.631868 3.688783 28 C 4.181298 4.690723 3.804158 4.784546 4.699144 29 C 4.497788 5.047841 4.346676 5.135765 5.140025 30 C 4.211047 4.366358 3.844356 4.425840 4.668435 31 C 3.562090 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592407 7.549272 33 H 1.080677 2.849115 3.520930 4.803419 5.819467 34 H 4.344872 2.658615 1.921397 2.477939 3.055817 35 H 4.869869 2.746769 2.170311 1.093160 2.158535 36 H 8.078778 5.685388 5.840868 4.953358 5.698303 37 H 8.525814 6.466355 6.754336 6.299353 7.053578 38 H 9.985333 8.252259 8.484262 8.258645 8.859305 39 H 8.534995 7.239652 6.881926 7.045989 7.166457 40 H 6.780880 5.113658 4.579111 4.582302 4.737404 41 H 3.848319 3.800562 2.722160 3.875279 3.838658 42 H 5.322077 6.092908 5.430977 6.189671 6.111658 43 H 4.878654 5.049175 4.694441 5.099552 5.382003 44 H 2.732452 1.090612 2.193259 2.814731 4.228689 45 H 3.310803 1.091172 2.181881 2.751036 4.186152 46 H 5.980576 4.209302 2.770957 2.165992 1.092338 47 H 6.773333 4.712570 3.507752 2.172817 1.093009 48 H 5.769068 4.233953 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726899 6.610663 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771872 2.451319 2.424050 23 C 6.314700 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942726 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217608 5.716914 10.206270 6.707144 27 C 4.869412 7.215877 6.518811 10.425982 7.312503 28 C 6.129792 8.516890 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815136 9.497483 30 C 5.864281 8.200386 7.933937 12.645334 9.045848 31 C 4.513292 6.828559 6.574303 11.409049 7.713494 32 H 6.746698 7.906521 7.008217 8.764992 7.076453 33 H 5.678329 7.567066 7.153449 11.179719 8.001357 34 H 2.419865 4.139248 3.115775 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824578 2.747118 2.727839 4.584665 2.162945 38 H 6.862842 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882346 4.631279 2.673397 3.409616 40 H 3.765875 4.026437 2.680899 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655018 6.844925 42 H 7.644938 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763074 8.638183 13.544646 9.826015 44 H 3.363232 5.083698 4.955445 9.800541 6.064519 45 H 2.555792 3.869176 3.483062 8.044728 4.413093 46 H 2.756333 4.799405 4.170786 8.520727 5.052552 47 H 2.703539 4.533552 4.422007 9.434071 5.597925 48 H 3.435153 5.727325 5.397953 10.191635 6.504268 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969658 9.001912 8.952579 7.852892 6.652466 27 C 8.630695 9.525126 9.274492 8.063482 6.994375 28 C 10.017004 10.909614 10.633866 9.402259 8.360052 29 C 10.782038 11.775755 11.626900 10.449270 9.323754 30 C 10.267626 11.364516 11.379547 10.294621 9.076246 31 C 8.911637 10.035014 10.112536 9.078751 7.825601 32 H 7.833509 8.262566 7.985567 7.236971 6.752342 33 H 9.006967 9.962077 10.018086 9.124978 8.078383 34 H 5.034730 5.924462 5.771272 4.663877 3.474730 35 H 6.797654 8.063944 8.384046 7.524713 6.151399 36 H 2.939957 4.261349 5.278647 5.289690 4.289936 37 H 1.085496 2.135687 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179284 8.957422 8.575011 7.312894 6.347444 42 H 11.860711 12.842033 12.663808 11.466447 10.364398 43 H 11.002217 12.151971 12.249966 11.210263 9.958372 44 H 7.010211 8.165119 8.485535 7.726552 6.498061 45 H 5.332123 6.430316 6.739187 6.041045 4.859665 46 H 6.416949 7.395897 7.258213 6.091601 4.864255 47 H 6.812161 7.961308 8.093347 7.110872 5.799167 48 H 7.819361 8.911871 8.890894 7.766410 6.490082 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518666 5.426528 6.208444 6.996548 7.068768 33 H 3.021502 3.488289 3.856516 3.849260 3.420095 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047147 5.008248 5.060982 4.100761 36 H 7.271938 8.291477 9.588157 10.018419 9.197714 37 H 8.273051 9.075996 10.449170 11.099951 10.460614 38 H 9.977508 10.544095 11.929484 12.766801 12.311251 39 H 8.079394 8.103755 9.386924 10.526595 10.514677 40 H 5.843012 6.072464 7.416185 8.426679 8.268081 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902083 4.954013 4.025625 45 H 3.453068 4.465904 5.684477 6.107766 5.412154 46 H 3.330313 3.686156 4.787787 5.493323 5.259841 47 H 4.009938 4.749540 5.680964 6.004329 5.435863 48 H 2.665375 3.207372 3.967853 4.285563 3.888862 31 32 33 34 35 31 C 0.000000 32 H 6.379484 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962740 4.917588 0.000000 35 H 2.820979 7.100333 4.723517 3.483238 0.000000 36 H 7.827509 8.709919 8.492825 5.178805 5.218628 37 H 9.080989 8.294941 9.184221 5.563730 6.814675 38 H 10.967087 9.010736 10.799652 6.946775 8.936835 39 H 9.377389 7.290166 9.403152 4.963121 8.061230 40 H 7.075544 6.407475 7.500431 2.706032 5.604035 41 H 3.371138 5.065908 4.067382 3.174848 4.530687 42 H 3.392059 7.756123 4.611525 6.933902 6.070353 43 H 2.137623 7.874479 3.951333 6.553311 4.571486 44 H 2.793325 5.162499 2.691733 3.639877 2.570030 45 H 4.094746 4.608417 3.796236 2.550675 3.053239 46 H 4.261328 7.302312 6.149632 2.621648 3.063677 47 H 4.435081 8.525005 6.747794 3.870365 2.518517 48 H 3.081856 7.766880 5.619692 3.722221 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324990 0.000000 38 H 4.727333 2.463223 0.000000 39 H 6.303572 4.963367 4.306760 0.000000 40 H 4.756581 4.301655 4.962478 2.478374 0.000000 41 H 8.188150 8.735965 9.997417 7.251259 5.383568 42 H 11.086563 12.184488 13.837512 11.501669 9.447765 43 H 9.711808 11.111852 13.067901 11.482230 9.190474 44 H 5.969992 7.012873 8.966446 8.252720 6.073678 45 H 4.768292 5.425358 7.242707 6.626215 4.572149 46 H 5.815612 6.862950 8.427187 6.311217 3.969937 47 H 5.433498 7.012971 8.901661 7.516351 5.117806 48 H 6.732504 8.112564 9.909022 8.020455 5.636361 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950430 4.504919 0.000000 45 H 4.540655 7.163326 6.065252 1.773537 0.000000 46 H 3.524333 6.457585 6.095048 4.759628 4.398000 47 H 4.917456 6.927960 6.017023 4.916234 4.842944 48 H 3.562373 5.190797 4.589620 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946741241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402798541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000026 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1276 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000259 -0.000003143 -0.000002085 2 9 -0.000000412 -0.000001536 -0.000000927 3 9 0.000002285 0.000002961 0.000001371 4 8 0.000000611 0.000000850 0.000000227 5 7 -0.000001917 0.000000982 0.000000732 6 7 -0.000002270 0.000001439 0.000001547 7 7 -0.000003066 0.000002429 0.000002102 8 7 0.000000371 -0.000000977 -0.000000536 9 7 -0.000000006 0.000001734 0.000001105 10 6 -0.000002728 0.000002094 0.000002327 11 6 -0.000002544 0.000001144 0.000001440 12 6 -0.000001543 -0.000000545 0.000000090 13 6 0.000000351 0.000000016 -0.000000155 14 6 0.000000757 -0.000001452 -0.000000952 15 6 0.000002467 -0.000000993 -0.000001193 16 6 0.000000396 -0.000001633 -0.000001204 17 6 -0.000000403 -0.000002712 -0.000001743 18 6 0.000000111 -0.000001567 -0.000001095 19 6 0.000000009 0.000001139 0.000000751 20 6 0.000000004 -0.000000879 -0.000000491 21 6 -0.000000791 -0.000001247 -0.000000859 22 6 -0.000000589 -0.000000730 -0.000000280 23 6 -0.000000152 0.000000561 0.000000311 24 6 0.000000704 0.000000966 0.000000450 25 6 0.000000679 0.000000254 0.000000112 26 6 0.000000539 0.000000332 0.000000099 27 6 0.000001310 0.000001482 0.000000611 28 6 0.000001518 0.000001806 0.000001012 29 6 0.000001270 0.000001159 0.000000395 30 6 0.000000583 -0.000000017 -0.000000178 31 6 0.000000132 -0.000000407 -0.000000162 32 1 -0.000003042 0.000003133 0.000002755 33 1 -0.000002259 0.000000793 0.000001143 34 1 0.000000516 0.000000439 0.000000297 35 1 0.000000353 -0.000001946 -0.000001394 36 1 -0.000000737 -0.000003427 -0.000002011 37 1 -0.000001441 -0.000002130 -0.000001083 38 1 -0.000001370 -0.000000994 -0.000000339 39 1 0.000001325 0.000001813 0.000000907 40 1 0.000001314 0.000000640 0.000000110 41 1 0.000001520 0.000002051 0.000000954 42 1 0.000001489 0.000001474 0.000000621 43 1 0.000000229 -0.000000602 -0.000000469 44 1 -0.000001865 -0.000000990 -0.000000305 45 1 -0.000001756 -0.000000646 0.000000015 46 1 0.000002779 -0.000000349 -0.000000903 47 1 0.000002807 -0.000001925 -0.000001921 48 1 0.000002721 -0.000000845 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000057 Search for a local minimum. Step number 102 out of a maximum of 270 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 102 DE= -5.18D-11 DEPred=-1.34D-11 R= 3.88D+00 Trust test= 3.88D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00248 0.00302 0.00351 0.00474 0.00692 Eigenvalues --- 0.00875 0.00976 0.01483 0.01597 0.01651 Eigenvalues --- 0.01818 0.01911 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02175 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02224 0.02231 Eigenvalues --- 0.02236 0.02243 0.02282 0.02316 0.02457 Eigenvalues --- 0.02493 0.02590 0.03244 0.03570 0.04586 Eigenvalues --- 0.04813 0.04879 0.05154 0.05536 0.05557 Eigenvalues --- 0.05643 0.06046 0.06649 0.06684 0.07232 Eigenvalues --- 0.07647 0.08463 0.08474 0.09445 0.12551 Eigenvalues --- 0.15084 0.15617 0.15811 0.15896 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16034 0.16093 0.16130 0.16992 0.18100 Eigenvalues --- 0.19358 0.20231 0.20911 0.22001 0.22118 Eigenvalues --- 0.22703 0.22990 0.23466 0.23675 0.23978 Eigenvalues --- 0.24414 0.24722 0.24938 0.24957 0.25039 Eigenvalues --- 0.25127 0.25741 0.25770 0.25912 0.27325 Eigenvalues --- 0.28539 0.29470 0.30201 0.30418 0.30765 Eigenvalues --- 0.32664 0.33624 0.34397 0.34472 0.34544 Eigenvalues --- 0.34670 0.34730 0.34973 0.35152 0.35309 Eigenvalues --- 0.35362 0.35390 0.35399 0.35433 0.35473 Eigenvalues --- 0.35793 0.35920 0.36072 0.36614 0.37396 Eigenvalues --- 0.40341 0.41315 0.42121 0.42306 0.42601 Eigenvalues --- 0.43125 0.43825 0.45376 0.46066 0.46511 Eigenvalues --- 0.46677 0.46968 0.47159 0.47259 0.47532 Eigenvalues --- 0.47983 0.48223 0.49286 0.49860 0.52185 Eigenvalues --- 0.52896 0.54151 0.54543 0.55971 0.59420 Eigenvalues --- 0.63947 0.67820 1.26189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.85431012D-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= 2.48227936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003076 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 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-0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00001 -0.00001 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00002 0.00002 1.47101 D18 -0.66868 0.00000 0.00000 0.00002 0.00002 -0.66866 D19 -2.71805 0.00000 0.00000 0.00002 0.00002 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13822 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.112072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980903 6.702271 2 9 0 -2.021072 10.794849 2.824872 3 9 0 2.456001 9.486251 0.047735 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085111 11.153079 5.099839 6 7 0 2.101567 10.866821 5.939407 7 7 0 2.715602 12.471330 4.466380 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815386 4.272243 11.916711 10 6 0 3.051863 11.684263 5.520917 11 6 0 1.469569 12.101885 4.227249 12 6 0 -0.145204 10.402451 5.142133 13 6 0 -0.085431 9.167044 4.200851 14 6 0 -1.387755 8.319434 4.369446 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295684 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017359 4.743805 11.213990 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421221 10.051808 22 6 0 0.857899 5.858345 10.892276 23 6 0 2.035991 5.322358 10.351027 24 6 0 2.253841 5.357318 8.966502 25 6 0 1.297089 5.919455 8.134985 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807274 0.734077 29 6 0 0.385401 10.606024 0.126389 30 6 0 -0.757883 10.929727 0.851251 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021025 11.717454 5.999910 33 1 0 0.817806 12.487737 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243730 8.952912 4.122442 36 1 0 -2.739549 7.102785 8.976851 37 1 0 -0.985795 6.855628 10.483151 38 1 0 0.698120 5.838340 11.965390 39 1 0 3.166899 4.942146 8.552159 40 1 0 1.457182 5.942070 7.062405 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533516 10.963862 -0.886767 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972772 11.058201 4.869081 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494569 6.482807 3.647959 47 1 0 -2.270153 6.489643 3.598489 48 1 0 -1.344985 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866805 5.493762 2.823405 0.000000 6 N 5.907176 5.167365 6.061634 3.048716 1.349074 7 N 7.601610 5.285946 5.338775 4.404495 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620229 13.034815 8.925614 10.063302 10 C 7.189297 5.813294 5.928072 3.984779 2.080283 11 C 6.561151 3.982409 5.028213 3.741048 1.345160 12 C 4.052707 3.007085 5.792977 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744769 3.804662 5.649729 2.944304 5.024138 16 C 1.735872 4.198738 7.173513 2.923996 4.246396 17 C 1.715255 6.298881 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284958 19 C 8.184973 11.505574 12.144594 7.892483 9.066157 20 C 3.980358 7.582251 9.429884 4.688937 5.977463 21 C 4.701046 8.665369 10.768237 6.001726 6.949240 22 C 6.075625 9.886382 11.546415 6.880401 7.850997 23 C 6.760272 10.151400 11.120802 6.682554 7.904204 24 C 6.290453 9.249932 9.830227 5.534753 7.064549 25 C 4.973134 7.935803 8.914523 4.405280 6.053748 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082923 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980756 6.887598 6.546447 4.704044 3.122217 33 H 6.737324 3.365107 4.828220 4.230256 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005776 6.787055 37 H 4.427398 8.674013 11.298852 6.505017 7.192828 38 H 6.777672 10.747561 12.586815 7.899421 8.690914 39 H 7.115920 9.693864 9.668479 5.729898 7.404596 40 H 4.910859 7.321503 7.922402 3.570898 5.580745 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113809 2.312375 6.121511 3.364315 2.072953 45 H 3.469330 3.842017 6.736499 2.721302 2.045092 46 H 4.222535 4.647729 5.539689 2.600252 5.139531 47 H 3.519096 4.381247 6.627522 3.931325 5.937970 48 H 4.645655 3.477943 4.927408 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377217 0.000000 9 N 9.063873 11.132923 7.617551 0.000000 10 C 1.321517 1.358158 5.693471 9.819735 0.000000 11 C 2.203699 1.321466 5.613857 11.222031 2.086058 12 C 2.428840 3.594595 3.342184 9.957943 3.465221 13 C 3.270287 4.339885 2.937315 9.935288 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830600 3.157552 10.329336 6.704326 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980256 7.992145 2.304926 7.760409 7.300751 18 C 5.189658 7.306777 1.376115 6.856585 6.492209 19 C 8.133340 10.263329 6.471872 1.163200 8.976760 20 C 5.554461 7.784809 2.454832 5.389838 6.772986 21 C 6.440148 8.698783 3.724341 4.831487 7.622078 22 C 7.152793 9.406102 4.867705 3.508834 8.222304 23 C 7.085743 9.284327 5.075383 2.592364 8.052067 24 C 6.288172 8.430509 4.238762 3.509920 7.248388 25 C 5.472127 7.641852 2.858101 4.832864 6.568530 26 C 3.967338 4.235142 4.396091 11.257935 4.550648 27 C 4.298804 4.257278 5.160078 11.410080 4.602545 28 C 5.365823 4.786299 6.515091 12.719896 5.417917 29 C 6.066664 5.267326 7.187959 13.816413 6.113391 30 C 5.836930 5.245074 6.664132 13.699682 6.073654 31 C 4.857158 4.749568 5.331943 12.486020 5.343215 32 H 2.100370 2.150389 6.316532 9.512202 1.081578 33 H 3.231201 2.149868 6.099336 12.167844 3.146228 34 H 3.226170 4.967931 1.880402 8.087027 4.335212 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843276 8.883934 3.348751 7.721523 8.153151 37 H 6.801991 9.024299 4.065720 5.637403 8.015121 38 H 7.972938 10.212831 5.828339 3.488893 9.013664 39 H 6.562253 8.578220 4.881150 3.491349 7.393091 40 H 5.092104 7.138221 2.510733 5.649224 6.155645 41 H 4.081889 4.318746 4.905997 10.595725 4.391000 42 H 7.004631 5.974123 8.264397 14.814773 6.922389 43 H 6.641725 5.939027 7.426099 14.617253 6.859176 44 H 3.260949 3.970291 4.054735 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843787 2.960711 9.583035 6.568127 47 H 6.614493 7.835277 3.473846 10.542459 7.681384 48 H 6.030951 6.810604 4.158688 11.273442 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505893 1.501818 2.481154 17 C 7.159679 4.731834 4.781986 3.914749 4.692567 18 C 6.611853 4.330138 4.227555 3.662337 4.346441 19 C 10.264090 8.881977 8.853048 8.890328 9.230019 20 C 7.309189 5.297181 5.226716 4.916640 5.465132 21 C 8.284069 6.321251 6.463223 6.130106 6.765055 22 C 9.153060 7.397246 7.524129 7.324428 7.873303 23 C 9.153331 7.595889 7.556897 7.515572 7.904609 24 C 8.280385 6.770124 6.534343 6.570258 6.832689 25 C 7.315913 5.579841 5.285414 5.210333 5.525037 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550038 3.557783 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784549 4.699153 29 C 4.497784 5.047838 4.346676 5.135767 5.140033 30 C 4.211040 4.366357 3.844355 4.425841 4.668440 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592409 7.549271 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344889 2.658617 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685374 5.840863 4.953359 5.698310 37 H 8.525745 6.466298 6.754301 6.299341 7.053583 38 H 9.985287 8.252220 8.484237 8.258636 8.859307 39 H 8.535082 7.239698 6.881954 7.045994 7.166439 40 H 6.780972 5.113715 4.579149 4.582309 4.737382 41 H 3.848330 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878644 5.049174 4.694441 5.099552 5.382006 44 H 2.732445 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206269 6.707142 27 C 4.869414 7.215876 6.518810 10.425982 7.312502 28 C 6.129794 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864280 8.200381 7.933934 12.645333 9.045846 31 C 4.513290 6.828553 6.574299 11.409048 7.713492 32 H 6.746705 7.906524 7.008228 8.765030 7.076473 33 H 5.678326 7.567048 7.153444 11.179735 8.001359 34 H 2.419865 4.139245 3.115772 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655017 6.844925 42 H 7.644939 10.048281 9.605401 13.830651 10.570263 43 H 6.509120 8.763069 8.638179 13.544645 9.826012 44 H 3.363224 5.083680 4.955435 9.800541 6.064513 45 H 2.555791 3.869162 3.483055 8.044729 4.413088 46 H 2.756332 4.799408 4.170783 8.520715 5.052546 47 H 2.703542 4.533564 4.422011 9.434065 5.597926 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001896 8.952578 7.852907 6.652483 27 C 8.630677 9.525110 9.274492 8.063499 6.994394 28 C 10.016986 10.909597 10.633865 9.402276 8.360070 29 C 10.782020 11.775739 11.626899 10.449286 9.323771 30 C 10.267608 11.364500 11.379546 10.294636 9.076261 31 C 8.911618 10.034997 10.112535 9.078765 7.825616 32 H 7.833486 8.262552 7.985601 7.237052 6.752419 33 H 9.006932 9.962051 10.018098 9.125027 8.078431 34 H 5.034713 5.924447 5.771271 4.663892 3.474749 35 H 6.797647 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575011 7.312912 6.347465 42 H 11.860693 12.842016 12.663807 11.466463 10.364415 43 H 11.002198 12.151955 12.249965 11.210277 9.958386 44 H 7.010178 8.165092 8.485533 7.726575 6.498085 45 H 5.332089 6.430289 6.739186 6.041071 4.859695 46 H 6.416949 7.395894 7.258202 6.091583 4.864237 47 H 6.812174 7.961317 8.093342 7.110854 5.799148 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426506 6.208414 6.996519 7.068746 33 H 3.021516 3.488311 3.856535 3.849271 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273017 9.075963 10.449138 11.099917 10.460580 38 H 9.977483 10.544070 11.929458 12.766775 12.311225 39 H 8.079422 8.103787 9.386955 10.526625 10.514705 40 H 5.843048 6.072503 7.416222 8.426713 8.268112 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684473 6.107764 5.412154 46 H 3.330319 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428891 4.962751 4.917607 0.000000 35 H 2.820978 7.100334 4.723513 3.483238 0.000000 36 H 7.827504 8.709920 8.492802 5.178801 5.218629 37 H 9.080954 8.294881 9.184151 5.563701 6.814662 38 H 10.967062 9.010695 10.799604 6.946754 8.936827 39 H 9.377416 7.290288 9.403232 4.963148 8.061237 40 H 7.075576 6.407593 7.500514 2.706078 5.604044 41 H 3.371138 5.065887 4.067407 3.174849 4.530689 42 H 3.392059 7.756091 4.611534 6.933902 6.070354 43 H 2.137623 7.874458 3.951329 6.553312 4.571485 44 H 2.793324 5.162499 2.691722 3.639877 2.570028 45 H 4.094747 4.608421 3.796231 2.550677 3.053245 46 H 4.261333 7.302314 6.149650 2.621643 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735934 9.997393 7.251293 5.383611 42 H 11.086561 12.184454 13.837486 11.501699 9.447798 43 H 9.711803 11.111818 13.067876 11.482257 9.190503 44 H 5.969974 7.012815 8.966406 8.252761 6.073725 45 H 4.768278 5.425297 7.242665 6.626259 4.572207 46 H 5.815616 6.862954 8.427188 6.311193 3.969908 47 H 5.433512 7.012994 8.901678 7.516323 5.117770 48 H 6.732511 8.112566 9.909021 8.020439 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540650 7.163324 6.065253 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.398000 47 H 4.917464 6.927967 6.017023 4.916231 4.842947 48 H 3.562376 5.190805 4.589625 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948450135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404507251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000028 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3512 3332. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000246 -0.000003164 -0.000001932 2 9 -0.000000455 -0.000001504 -0.000000897 3 9 0.000002322 0.000002924 0.000001376 4 8 0.000000729 0.000000793 0.000000437 5 7 -0.000002166 0.000000637 0.000001202 6 7 -0.000002362 0.000001547 0.000001417 7 7 -0.000002609 0.000002335 0.000002232 8 7 0.000000371 -0.000000870 -0.000000960 9 7 0.000000019 0.000001705 0.000001128 10 6 -0.000002866 0.000002349 0.000002124 11 6 -0.000002442 0.000001099 0.000001361 12 6 -0.000001384 -0.000000316 0.000000074 13 6 -0.000000024 -0.000000095 -0.000000127 14 6 0.000000844 -0.000001192 -0.000001051 15 6 0.000002358 -0.000001085 -0.000001276 16 6 0.000000526 -0.000001784 -0.000001145 17 6 -0.000000511 -0.000002724 -0.000001707 18 6 -0.000000089 -0.000001516 -0.000000965 19 6 -0.000000232 0.000001307 0.000000559 20 6 -0.000000034 -0.000000834 -0.000000575 21 6 -0.000000779 -0.000001378 -0.000000478 22 6 -0.000000665 -0.000000723 -0.000000319 23 6 0.000000122 0.000000407 0.000000405 24 6 0.000000772 0.000000939 0.000000697 25 6 0.000000867 0.000000288 -0.000000036 26 6 0.000000557 0.000000272 0.000000078 27 6 0.000001259 0.000001426 0.000000699 28 6 0.000001499 0.000001899 0.000000831 29 6 0.000001247 0.000001125 0.000000442 30 6 0.000000523 -0.000000018 -0.000000080 31 6 0.000000212 -0.000000373 -0.000000365 32 1 -0.000003102 0.000003105 0.000002753 33 1 -0.000002348 0.000000897 0.000001017 34 1 0.000000582 0.000000477 0.000000154 35 1 0.000000408 -0.000001977 -0.000001375 36 1 -0.000000795 -0.000003379 -0.000002061 37 1 -0.000001431 -0.000002212 -0.000001099 38 1 -0.000001413 -0.000001022 -0.000000391 39 1 0.000001327 0.000001883 0.000000865 40 1 0.000001341 0.000000669 0.000000097 41 1 0.000001557 0.000002022 0.000000975 42 1 0.000001502 0.000001469 0.000000614 43 1 0.000000248 -0.000000607 -0.000000448 44 1 -0.000001880 -0.000001017 -0.000000198 45 1 -0.000001751 -0.000000701 -0.000000075 46 1 0.000002826 -0.000000357 -0.000000887 47 1 0.000002845 -0.000001885 -0.000001903 48 1 0.000002719 -0.000000843 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000056 Search for a local minimum. Step number 103 out of a maximum of 270 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 4 5 6 7 8 9 10 11 12 13 14 15 16 103 DE= 2.18D-11 DEPred=-2.11D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00260 0.00269 0.00308 0.00434 0.00735 Eigenvalues --- 0.00872 0.00969 0.01490 0.01599 0.01652 Eigenvalues --- 0.01818 0.01911 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02175 0.02179 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02231 Eigenvalues --- 0.02236 0.02243 0.02282 0.02317 0.02459 Eigenvalues --- 0.02492 0.02586 0.03251 0.03575 0.04590 Eigenvalues --- 0.04806 0.04879 0.05149 0.05539 0.05570 Eigenvalues --- 0.05642 0.06042 0.06645 0.06699 0.07314 Eigenvalues --- 0.07739 0.08457 0.08497 0.09449 0.12578 Eigenvalues --- 0.15192 0.15687 0.15826 0.15898 0.15984 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16045 0.16092 0.16130 0.17064 0.18078 Eigenvalues --- 0.19394 0.20287 0.20828 0.22017 0.22151 Eigenvalues --- 0.22688 0.22992 0.23469 0.23681 0.23978 Eigenvalues --- 0.24433 0.24724 0.24931 0.24961 0.25042 Eigenvalues --- 0.25130 0.25752 0.25794 0.25912 0.27387 Eigenvalues --- 0.28539 0.29510 0.30192 0.30438 0.30771 Eigenvalues --- 0.32736 0.33633 0.34415 0.34472 0.34550 Eigenvalues --- 0.34671 0.34760 0.34981 0.35152 0.35310 Eigenvalues --- 0.35362 0.35389 0.35404 0.35437 0.35479 Eigenvalues --- 0.35805 0.35920 0.36109 0.36595 0.37387 Eigenvalues --- 0.40205 0.41307 0.42156 0.42316 0.42639 Eigenvalues --- 0.43213 0.43855 0.45376 0.46194 0.46512 Eigenvalues --- 0.46697 0.46970 0.47157 0.47291 0.47548 Eigenvalues --- 0.48009 0.48204 0.49265 0.49901 0.52231 Eigenvalues --- 0.52955 0.54165 0.54540 0.56028 0.59425 Eigenvalues --- 0.64126 0.67732 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.37368349D-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= 2.59942882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004662 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83803 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.318413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995914 7.980895 6.702270 2 9 0 -2.021067 10.794870 2.824878 3 9 0 2.455972 9.486212 0.047713 4 8 0 1.048787 8.394543 4.499215 5 7 0 1.085128 11.153074 5.099841 6 7 0 2.101568 10.866817 5.939428 7 7 0 2.715648 12.471287 4.466377 8 7 0 -0.528668 7.361651 6.475030 9 7 0 3.815395 4.272267 11.916716 10 6 0 3.051882 11.684237 5.520935 11 6 0 1.469613 12.101856 4.227236 12 6 0 -0.145196 10.402461 5.142132 13 6 0 -0.085434 9.167052 4.200851 14 6 0 -1.387760 8.319448 4.369450 15 6 0 -1.374632 7.097069 3.444434 16 6 0 -1.518758 7.871985 5.797062 17 6 0 -2.201522 7.295672 8.059292 18 6 0 -0.887689 7.036532 7.763089 19 6 0 3.017367 4.743826 11.213994 20 6 0 0.112753 6.453843 8.663789 21 6 0 -0.089431 6.421149 10.051803 22 6 0 0.857865 5.858279 10.892271 23 6 0 2.035998 5.322373 10.351030 24 6 0 2.253884 5.357408 8.966514 25 6 0 1.297128 5.919537 8.134995 26 6 0 0.058476 9.646034 2.765250 27 6 0 1.199036 9.328111 2.028182 28 6 0 1.343952 9.807251 0.734062 29 6 0 0.385384 10.606009 0.126379 30 6 0 -0.757891 10.929728 0.851247 31 6 0 -0.900404 10.449189 2.143917 32 1 0 4.021037 11.717423 5.999942 33 1 0 0.817866 12.487703 3.456386 34 1 0 0.858014 7.949095 5.349002 35 1 0 -2.243733 8.952932 4.122452 36 1 0 -2.739560 7.102767 8.976844 37 1 0 -0.985865 6.855491 10.483143 38 1 0 0.698056 5.838215 11.965379 39 1 0 3.166972 4.942298 8.552175 40 1 0 1.457251 5.942207 7.062421 41 1 0 1.969896 8.712402 2.474852 42 1 0 0.533495 10.963840 -0.886781 43 1 0 -1.539966 11.550729 0.427233 44 1 0 -0.972758 11.058219 4.869080 45 1 0 -0.281764 10.076410 6.174458 46 1 0 -0.494585 6.482821 3.647953 47 1 0 -2.270169 6.489660 3.598500 48 1 0 -1.345011 7.410139 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889065 0.000000 3 F 8.733394 5.428546 0.000000 4 O 4.624301 4.241341 4.794557 0.000000 5 N 5.411599 3.866809 5.493782 2.823396 0.000000 6 N 5.907182 5.167371 6.061681 3.048722 1.349074 7 N 7.601630 5.285959 5.338791 4.404469 2.190333 8 N 2.553900 5.228562 7.398124 2.731131 4.344004 9 N 9.345496 12.620228 13.034818 8.925615 10.063282 10 C 7.189307 5.813304 5.928118 3.984770 2.080283 11 C 6.561177 3.982419 5.028211 3.741021 1.345160 12 C 4.052729 3.007082 5.792986 2.422947 1.441841 13 C 4.016835 2.879196 4.879463 1.404367 2.474405 14 C 2.853564 2.985715 5.900256 2.441155 3.831198 15 C 3.744757 3.804663 5.649712 2.944309 5.024138 16 C 1.735873 4.198744 7.173508 2.923997 4.246397 17 C 1.715255 6.298892 9.522401 4.944307 5.868557 18 C 2.542001 6.308373 8.758311 4.030757 5.284960 19 C 8.184975 11.505573 12.144596 7.892484 9.066139 20 C 3.980359 7.582255 9.429884 4.688940 5.977458 21 C 4.701045 8.665396 10.768264 6.001755 6.949289 22 C 6.075625 9.886405 11.546440 6.880425 7.851034 23 C 6.760275 10.151402 11.120804 6.682556 7.904189 24 C 6.290458 9.249913 9.830202 5.534727 7.064481 25 C 4.973139 7.935782 8.914495 4.405250 6.053677 26 C 5.253771 2.376527 3.627470 2.356603 2.962346 27 C 6.423371 3.627006 2.350987 2.645775 3.574710 28 C 7.601942 4.082923 1.345633 4.032275 4.575834 29 C 7.846448 3.620577 2.355306 4.944935 5.052153 30 C 6.923787 2.347130 3.613629 4.795718 4.636502 31 C 5.591263 1.356130 4.072671 3.683523 3.629776 32 H 7.980759 6.887609 6.546507 4.704040 3.122217 33 H 6.737358 3.365118 4.828187 4.230222 2.133919 34 H 4.084741 4.770613 5.746291 0.978242 3.221668 35 H 2.857638 2.264071 6.243005 3.360719 4.108190 36 H 2.451635 7.210724 10.602063 6.005782 6.787074 37 H 4.427395 8.674063 11.298900 6.505066 7.192925 38 H 6.777670 10.747596 12.586855 7.899458 8.690981 39 H 7.115925 9.693827 9.668431 5.729851 7.404487 40 H 4.910869 7.321462 7.922345 3.570829 5.580621 41 H 6.562426 4.515194 2.593464 2.246669 3.691918 42 H 8.885290 4.508963 2.598573 5.989638 6.014961 43 H 7.364753 2.559586 4.513733 5.765777 5.374245 44 H 4.113839 2.312372 6.121517 3.364315 2.072955 45 H 3.469349 3.842010 6.736507 2.721301 2.045091 46 H 4.222526 4.647728 5.539664 2.600255 5.139527 47 H 3.519073 4.381253 6.627505 3.931327 5.937968 48 H 4.645643 3.477942 4.927394 3.334123 5.217049 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414884 6.377198 0.000000 9 N 9.063843 11.132875 7.617553 0.000000 10 C 1.321517 1.358158 5.693451 9.819688 0.000000 11 C 2.203699 1.321466 5.613844 11.221999 2.086058 12 C 2.428839 3.594595 3.342184 9.957939 3.465220 13 C 3.270295 4.339877 2.937315 9.935288 4.233390 14 C 4.596665 5.838246 2.467566 10.020664 5.688422 15 C 5.702628 6.830591 3.157557 10.329349 6.704326 16 C 4.700644 6.391752 1.303979 8.880390 5.958210 17 C 5.980258 7.992158 2.304925 7.760411 7.300754 18 C 5.189651 7.306771 1.376115 6.856586 6.492198 19 C 8.133311 10.263285 6.471874 1.163200 8.976716 20 C 5.554446 7.784790 2.454833 5.389839 6.772964 21 C 6.440191 8.698828 3.724349 4.831486 7.622119 22 C 7.152825 9.406133 4.867712 3.508833 8.222332 23 C 7.085717 9.284289 5.075386 2.592364 8.052028 24 C 6.288087 8.430405 4.238759 3.509920 7.248282 25 C 5.472039 7.641752 2.858095 4.832864 6.568427 26 C 3.967360 4.235144 4.396090 11.257936 4.550665 27 C 4.298840 4.257283 5.160076 11.410082 4.602574 28 C 5.365864 4.786315 6.515089 12.719899 5.417957 29 C 6.066701 5.267350 7.187957 13.816414 6.113430 30 C 5.836956 5.245097 6.664131 13.699683 6.073684 31 C 4.857176 4.749582 5.331943 12.486021 5.343235 32 H 2.100370 2.150389 6.316509 9.512142 1.081578 33 H 3.231201 2.149868 6.099326 12.167816 3.146228 34 H 3.226164 4.967902 1.880403 8.087028 4.335194 35 H 5.083896 6.090367 3.317868 10.925759 6.120402 36 H 6.843281 8.883953 3.348752 7.721529 8.153158 37 H 6.802082 9.024402 4.065735 5.637400 8.015217 38 H 7.973002 10.212901 5.828348 3.488892 9.013730 39 H 6.562123 8.578060 4.881143 3.491350 7.392930 40 H 5.091959 7.138059 2.510721 5.649223 6.155480 41 H 4.081927 4.318742 4.905994 10.595728 4.391027 42 H 7.004670 5.974152 8.264395 14.814775 6.922433 43 H 6.641747 5.939054 7.426099 14.617254 6.859205 44 H 3.260945 3.970298 4.054739 10.892416 4.124868 45 H 2.521954 4.199696 2.742485 9.135005 3.758376 46 H 5.586618 6.843767 2.960720 9.583053 6.568122 47 H 6.614494 7.835269 3.473848 10.542468 7.681381 48 H 6.030966 6.810601 4.158694 11.273457 6.881586 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321436 1.554289 0.000000 14 C 4.742511 2.545573 1.562981 0.000000 15 C 5.809509 3.913988 2.553239 1.532984 0.000000 16 C 5.411702 2.952781 2.505894 1.501818 2.481154 17 C 7.159699 4.731854 4.781993 3.914749 4.692559 18 C 6.611855 4.330149 4.227560 3.662339 4.346442 19 C 10.264060 8.881974 8.853049 8.890332 9.230030 20 C 7.309181 5.297187 5.226720 4.916642 5.465137 21 C 8.284119 6.321299 6.463253 6.130117 6.765052 22 C 9.153096 7.397285 7.524154 7.324437 7.873304 23 C 9.153307 7.595888 7.556899 7.515575 7.904619 24 C 8.280303 6.770084 6.534320 6.570255 6.832709 25 C 7.315832 5.579797 5.285387 5.210329 5.525056 26 C 3.187439 2.502644 1.520225 2.534736 3.002051 27 C 3.550029 3.557790 2.529089 3.631866 3.688778 28 C 4.181299 4.690726 3.804159 4.784544 4.699138 29 C 4.497793 5.047844 4.346676 5.135762 5.140020 30 C 4.211052 4.366359 3.844356 4.425838 4.668432 31 C 3.562092 3.092218 2.557153 3.118703 3.626699 32 H 3.130502 4.452243 5.157928 6.592407 7.549274 33 H 1.080677 2.849116 3.520923 4.803417 5.819461 34 H 4.344863 2.658615 1.921397 2.477940 3.055820 35 H 4.869870 2.746769 2.170311 1.093160 2.158535 36 H 8.078787 5.685396 5.840871 4.953358 5.698300 37 H 8.525848 6.466384 6.754353 6.299359 7.053575 38 H 9.985357 8.252280 8.484274 8.258649 8.859303 39 H 8.534951 7.239629 6.881912 7.045986 7.166465 40 H 6.780833 5.113630 4.579092 4.582298 4.737414 41 H 3.848315 3.800565 2.722161 3.875277 3.838653 42 H 5.322082 6.092910 5.430978 6.189668 6.111652 43 H 4.878660 5.049175 4.694441 5.099551 5.382000 44 H 2.732456 1.090612 2.193259 2.814733 4.228691 45 H 3.310804 1.091172 2.181880 2.751035 4.186151 46 H 5.980568 4.209302 2.770956 2.165992 1.092338 47 H 6.773331 4.712570 3.507752 2.172817 1.093009 48 H 5.769066 4.233954 2.815179 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726899 6.610663 5.693392 0.000000 20 C 3.590415 2.535737 1.466858 4.226640 0.000000 21 C 4.717068 3.032461 2.500825 3.717027 1.403043 22 C 5.971977 4.410410 3.771872 2.451318 2.424050 23 C 6.314700 5.206010 4.264238 1.429164 2.797477 24 C 5.531849 4.942728 3.759943 2.451644 2.424511 25 C 4.148156 3.760323 2.481817 3.717761 1.402801 26 C 3.850558 6.217610 5.716915 10.206270 6.707145 27 C 4.869411 7.215878 6.518812 10.425983 7.312503 28 C 6.129791 8.516890 7.878091 11.758723 8.697228 29 C 6.577027 8.976722 8.525328 12.815137 9.497483 30 C 5.864281 8.200387 7.933938 12.645334 9.045849 31 C 4.513293 6.828561 6.574305 11.409049 7.713496 32 H 6.746695 7.906520 7.008211 8.764973 7.076443 33 H 5.678330 7.567076 7.153451 11.179710 8.001356 34 H 2.419866 4.139251 3.115776 7.023865 3.712008 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215179 6.611479 2.941903 37 H 4.824582 2.747113 2.727840 4.584664 2.162945 38 H 6.862844 5.078311 4.648634 2.672353 3.409116 39 H 6.174932 5.882349 4.631280 2.673397 3.409616 40 H 3.765874 4.026442 2.680900 4.594087 2.152632 41 H 4.890203 7.112934 6.240174 9.655019 6.844926 42 H 7.644937 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763076 8.638184 13.544645 9.826016 44 H 3.363236 5.083707 4.955450 9.800540 6.064522 45 H 2.555792 3.869183 3.483066 8.044728 4.413095 46 H 2.756333 4.799403 4.170787 8.520732 5.052555 47 H 2.703537 4.533546 4.422004 9.434072 5.597924 48 H 3.435153 5.727322 5.397953 10.191640 6.504270 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401994 0.000000 25 C 2.418328 2.792718 2.411088 1.386648 0.000000 26 C 7.969668 9.001920 8.952580 7.852884 6.652458 27 C 8.630705 9.525135 9.274494 8.063475 6.994366 28 C 10.017014 10.909623 10.633867 9.402252 8.360043 29 C 10.782047 11.775764 11.626901 10.449263 9.323745 30 C 10.267636 11.364524 11.379548 10.294614 9.076238 31 C 8.911647 10.035022 10.112537 9.078744 7.825593 32 H 7.833520 8.262573 7.985550 7.236931 6.752304 33 H 9.006985 9.962090 10.018080 9.124953 8.078359 34 H 5.034740 5.924469 5.771273 4.663870 3.474720 35 H 6.797657 8.063946 8.384046 7.524711 6.151397 36 H 2.939953 4.261347 5.278650 5.289695 4.289941 37 H 1.085496 2.135687 3.391100 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150663 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179294 8.957431 8.575013 7.312886 6.347435 42 H 11.860721 12.842041 12.663809 11.466439 10.364389 43 H 11.002226 12.151979 12.249967 11.210256 9.958364 44 H 7.010228 8.165132 8.485536 7.726541 6.498048 45 H 5.332141 6.430330 6.739187 6.041032 4.859650 46 H 6.416950 7.395898 7.258218 6.091610 4.864264 47 H 6.812153 7.961302 8.093349 7.110881 5.799176 48 H 7.819361 8.911873 8.890899 7.766417 6.490088 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386442 32 H 5.518675 5.426544 6.208465 6.996568 7.068782 33 H 3.021494 3.488277 3.856506 3.849255 3.420094 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760897 4.047145 5.008246 5.060980 4.100760 36 H 7.271940 8.291477 9.588158 10.018419 9.197715 37 H 8.273068 9.076012 10.449187 11.099967 10.460631 38 H 9.977520 10.544109 11.929498 12.766814 12.311263 39 H 8.079380 8.103740 9.386909 10.526581 10.514664 40 H 5.842994 6.072444 7.416167 8.426662 8.268065 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972488 4.902085 4.954015 4.025625 45 H 3.453068 4.465906 5.684479 6.107767 5.412155 46 H 3.330310 3.686148 4.787779 5.493316 5.259836 47 H 4.009936 4.749535 5.680958 6.004325 5.435861 48 H 2.665374 3.207369 3.967847 4.285557 3.888859 31 32 33 34 35 31 C 0.000000 32 H 6.379493 0.000000 33 H 2.971626 4.162129 0.000000 34 H 4.428891 4.962735 4.917578 0.000000 35 H 2.820978 7.100333 4.723520 3.483238 0.000000 36 H 7.827511 8.709918 8.492837 5.178808 5.218628 37 H 9.081005 8.294971 9.184257 5.563745 6.814681 38 H 10.967100 9.010757 10.799676 6.946787 8.936839 39 H 9.377376 7.290106 9.403112 4.963107 8.061226 40 H 7.075529 6.407416 7.500388 2.706010 5.604031 41 H 3.371138 5.065924 4.067368 3.174848 4.530685 42 H 3.392058 7.756145 4.611521 6.933902 6.070351 43 H 2.137623 7.874492 3.951336 6.553311 4.571486 44 H 2.793325 5.162499 2.691740 3.639877 2.570032 45 H 4.094745 4.608414 3.796239 2.550675 3.053237 46 H 4.261325 7.302312 6.149621 2.621650 3.063677 47 H 4.435080 8.525005 6.747790 3.870366 2.518518 48 H 3.081854 7.766886 5.619685 3.722224 2.482590 36 37 38 39 40 36 H 0.000000 37 H 2.324979 0.000000 38 H 4.727329 2.463222 0.000000 39 H 6.303578 4.963366 4.306759 0.000000 40 H 4.756589 4.301655 4.962478 2.478373 0.000000 41 H 8.188150 8.735981 9.997431 7.251243 5.383547 42 H 11.086563 12.184505 13.837526 11.501655 9.447748 43 H 9.711809 11.111868 13.067914 11.482217 9.190460 44 H 5.970001 7.012902 8.966466 8.252699 6.073653 45 H 4.768300 5.425389 7.242728 6.626193 4.572120 46 H 5.815610 6.862948 8.427187 6.311229 3.969952 47 H 5.433490 7.012958 8.901652 7.516365 5.117823 48 H 6.732500 8.112564 9.909022 8.020464 5.636370 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460314 5.950432 4.504919 0.000000 45 H 4.540657 7.163328 6.065252 1.773537 0.000000 46 H 3.524325 6.457577 6.095044 4.759629 4.398000 47 H 4.917451 6.927955 6.017021 4.916236 4.842942 48 H 3.562370 5.190790 4.589617 4.422172 4.743906 46 47 48 46 H 0.000000 47 H 1.776286 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328929 0.0737927 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945646781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401704224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000045 -0.000013 0.000021 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2989 2518. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000210 -0.000003155 -0.000002122 2 9 -0.000000339 -0.000001549 -0.000000991 3 9 0.000002338 0.000002957 0.000001320 4 8 0.000000607 0.000000867 0.000000045 5 7 -0.000001966 0.000001245 0.000000505 6 7 -0.000002117 0.000001414 0.000001763 7 7 -0.000003235 0.000002505 0.000002207 8 7 0.000000297 -0.000000961 -0.000000465 9 7 -0.000000087 0.000001798 0.000001031 10 6 -0.000002674 0.000001976 0.000002192 11 6 -0.000002431 0.000001084 0.000001479 12 6 -0.000001681 -0.000000845 0.000000033 13 6 0.000000446 0.000000145 -0.000000215 14 6 0.000000720 -0.000001632 -0.000000851 15 6 0.000002542 -0.000000870 -0.000001090 16 6 0.000000429 -0.000001556 -0.000001285 17 6 -0.000000446 -0.000002677 -0.000001821 18 6 0.000000202 -0.000001624 -0.000000998 19 6 0.000000403 0.000000883 0.000001083 20 6 0.000000029 -0.000000908 -0.000000402 21 6 -0.000000849 -0.000001161 -0.000001085 22 6 -0.000000639 -0.000000692 -0.000000273 23 6 -0.000000356 0.000000674 0.000000275 24 6 0.000000691 0.000000994 0.000000208 25 6 0.000000562 0.000000263 0.000000139 26 6 0.000000516 0.000000316 0.000000163 27 6 0.000001423 0.000001493 0.000000522 28 6 0.000001379 0.000001799 0.000001217 29 6 0.000001346 0.000001167 0.000000323 30 6 0.000000648 -0.000000024 -0.000000236 31 6 -0.000000041 -0.000000366 -0.000000010 32 1 -0.000003054 0.000003151 0.000002732 33 1 -0.000002249 0.000000768 0.000001182 34 1 0.000000462 0.000000381 0.000000439 35 1 0.000000325 -0.000001917 -0.000001399 36 1 -0.000000680 -0.000003455 -0.000002001 37 1 -0.000001434 -0.000002113 -0.000001080 38 1 -0.000001359 -0.000000990 -0.000000283 39 1 0.000001356 0.000001773 0.000000914 40 1 0.000001304 0.000000634 0.000000101 41 1 0.000001505 0.000002060 0.000000937 42 1 0.000001467 0.000001475 0.000000643 43 1 0.000000215 -0.000000599 -0.000000482 44 1 -0.000001878 -0.000000937 -0.000000388 45 1 -0.000001743 -0.000000618 0.000000100 46 1 0.000002755 -0.000000357 -0.000000915 47 1 0.000002779 -0.000001964 -0.000001939 48 1 0.000002723 -0.000000854 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000103 Search for a local minimum. Step number 104 out of a maximum of 270 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 5 6 7 8 9 10 11 12 13 14 15 16 17 104 DE= 1.55D-11 DEPred=-3.32D-11 R=-4.66D-01 Trust test=-4.66D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00247 0.00303 0.00354 0.00477 0.00693 Eigenvalues --- 0.00879 0.00979 0.01472 0.01601 0.01650 Eigenvalues --- 0.01818 0.01911 0.02045 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02175 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02231 Eigenvalues --- 0.02236 0.02243 0.02281 0.02319 0.02457 Eigenvalues --- 0.02493 0.02586 0.03260 0.03577 0.04587 Eigenvalues --- 0.04815 0.04890 0.05153 0.05538 0.05558 Eigenvalues --- 0.05643 0.06051 0.06657 0.06692 0.07227 Eigenvalues --- 0.07655 0.08470 0.08483 0.09445 0.12557 Eigenvalues --- 0.15099 0.15600 0.15822 0.15895 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16041 0.16101 0.16123 0.17004 0.18093 Eigenvalues --- 0.19395 0.20262 0.20918 0.21997 0.22087 Eigenvalues --- 0.22708 0.22993 0.23469 0.23690 0.23978 Eigenvalues --- 0.24414 0.24722 0.24938 0.24955 0.25040 Eigenvalues --- 0.25127 0.25743 0.25762 0.25914 0.27234 Eigenvalues --- 0.28641 0.29494 0.30204 0.30417 0.30771 Eigenvalues --- 0.32642 0.33630 0.34390 0.34468 0.34542 Eigenvalues --- 0.34669 0.34716 0.34987 0.35134 0.35311 Eigenvalues --- 0.35362 0.35391 0.35396 0.35433 0.35478 Eigenvalues --- 0.35790 0.35921 0.36088 0.36620 0.37382 Eigenvalues --- 0.40210 0.41299 0.42128 0.42308 0.42626 Eigenvalues --- 0.43104 0.43850 0.45374 0.46077 0.46518 Eigenvalues --- 0.46698 0.46955 0.47160 0.47279 0.47534 Eigenvalues --- 0.48010 0.48215 0.49189 0.49883 0.52179 Eigenvalues --- 0.52917 0.54164 0.54559 0.55930 0.59421 Eigenvalues --- 0.63956 0.67625 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.79757867D-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= 2.46589210D-03 Quartic linear search produced a step of -0.56922. Iteration 1 RMS(Cart)= 0.00002529 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 3.28032 -0.00000 -0.00000 0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 -0.00000 0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 -0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 -0.00000 0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 -0.00000 0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 -0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 -0.00000 0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 -0.00000 -0.00000 -0.00000 2.89692 R24 2.83803 -0.00000 -0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 -0.00000 0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 -0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 -0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 -0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 0.00000 2.64939 R40 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 -0.00000 0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 0.00000 2.62267 R48 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 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1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 -0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 0.00000 1.87286 A24 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 -0.00000 0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 -0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 -0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A38 1.89269 -0.00000 -0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 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0.00000 2.09248 A58 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 0.00000 2.09666 A60 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 -0.00000 0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 0.00000 2.10209 A63 2.10703 0.00000 -0.00000 0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A66 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 -0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 -0.00000 0.00000 2.07103 A73 2.07688 -0.00000 -0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 A76 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3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 0.00000 0.01486 D29 -3.13822 0.00000 -0.00000 0.00000 -0.00000 -3.13823 D30 0.93566 0.00000 0.00001 -0.00000 0.00001 0.93567 D31 3.05858 -0.00000 0.00001 -0.00000 0.00000 3.05858 D32 -1.11153 0.00000 0.00001 -0.00000 0.00001 -1.11153 D33 3.05788 0.00000 0.00000 -0.00000 0.00000 3.05788 D34 -1.10239 -0.00000 0.00000 -0.00000 0.00000 -1.10239 D35 1.01069 0.00000 0.00000 -0.00000 0.00000 1.01069 D36 -1.12690 0.00000 0.00000 -0.00000 0.00000 -1.12690 D37 0.99602 -0.00000 0.00000 -0.00000 0.00000 0.99602 D38 3.10909 0.00000 0.00000 -0.00000 0.00000 3.10909 D39 -1.03739 -0.00000 0.00000 -0.00000 0.00000 -1.03738 D40 1.08202 0.00000 0.00000 -0.00000 0.00000 1.08202 D41 -3.13518 -0.00000 0.00000 -0.00000 0.00000 -3.13518 D42 3.13067 -0.00000 0.00000 -0.00000 0.00000 3.13067 D43 -1.03311 0.00000 0.00000 -0.00000 0.00000 -1.03311 D44 1.03288 -0.00000 0.00000 -0.00000 0.00000 1.03288 D45 1.03474 0.00000 0.00000 -0.00000 0.00000 1.03474 D46 -3.12904 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-0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 -0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 -0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 -0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 -0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 -0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 -0.00000 0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D116 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 -0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.542208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995911 7.980900 6.702271 2 9 0 -2.021070 10.794858 2.824873 3 9 0 2.455990 9.486235 0.047727 4 8 0 1.048787 8.394539 4.499215 5 7 0 1.085118 11.153076 5.099841 6 7 0 2.101567 10.866817 5.939417 7 7 0 2.715623 12.471308 4.466380 8 7 0 -0.528668 7.361643 6.475027 9 7 0 3.815392 4.272256 11.916712 10 6 0 3.051871 11.684248 5.520925 11 6 0 1.469589 12.101870 4.227243 12 6 0 -0.145201 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387759 8.319440 4.369448 15 6 0 -1.374624 7.097060 3.444433 16 6 0 -1.518758 7.871979 5.797059 17 6 0 -2.201518 7.295680 8.059294 18 6 0 -0.887687 7.036532 7.763088 19 6 0 3.017364 4.743816 11.213991 20 6 0 0.112754 6.453841 8.663789 21 6 0 -0.089410 6.421188 10.051806 22 6 0 0.857884 5.858315 10.892273 23 6 0 2.035995 5.322366 10.351028 24 6 0 2.253861 5.357360 8.966507 25 6 0 1.297107 5.919493 8.134989 26 6 0 0.058479 9.646033 2.765252 27 6 0 1.199045 9.328119 2.028189 28 6 0 1.343965 9.807265 0.734071 29 6 0 0.385396 10.606018 0.126385 30 6 0 -0.757885 10.929728 0.851249 31 6 0 -0.900402 10.449184 2.143916 32 1 0 4.021031 11.717436 5.999924 33 1 0 0.817833 12.487722 3.456403 34 1 0 0.858014 7.949089 5.349002 35 1 0 -2.243732 8.952921 4.122447 36 1 0 -2.739554 7.102778 8.976849 37 1 0 -0.985827 6.855565 10.483147 38 1 0 0.698092 5.838283 11.965385 39 1 0 3.166933 4.942217 8.552165 40 1 0 1.457213 5.942134 7.062412 41 1 0 1.969907 8.712414 2.474861 42 1 0 0.533509 10.963854 -0.886772 43 1 0 -1.539962 11.550725 0.427232 44 1 0 -0.972766 11.058209 4.869079 45 1 0 -0.281768 10.076404 6.174458 46 1 0 -0.494579 6.482813 3.647956 47 1 0 -2.270162 6.489651 3.598494 48 1 0 -1.344999 7.410129 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866808 5.493769 2.823402 0.000000 6 N 5.907177 5.167369 6.061653 3.048718 1.349074 7 N 7.601618 5.285953 5.338779 4.404483 2.190333 8 N 2.553900 5.228561 7.398126 2.731130 4.344008 9 N 9.345495 12.620228 13.034814 8.925613 10.063291 10 C 7.189300 5.813300 5.928088 3.984774 2.080283 11 C 6.561162 3.982415 5.028210 3.741036 1.345160 12 C 4.052716 3.007084 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831198 15 C 3.744763 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298887 9.522402 4.944304 5.868547 18 C 2.542001 6.308370 8.758312 4.030754 5.284958 19 C 8.184974 11.505574 12.144593 7.892483 9.066147 20 C 3.980358 7.582253 9.429883 4.688938 5.977460 21 C 4.701045 8.665382 10.768248 6.001738 6.949262 22 C 6.075625 9.886394 11.546425 6.880411 7.851013 23 C 6.760274 10.151401 11.120801 6.682554 7.904196 24 C 6.290455 9.249924 9.830214 5.534740 7.064516 25 C 4.973136 7.935793 8.914509 4.405265 6.053714 26 C 5.253769 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575822 29 C 7.846449 3.620577 2.355305 4.944934 5.052142 30 C 6.923785 2.347130 3.613629 4.795718 4.636494 31 C 5.591259 1.356130 4.072672 3.683523 3.629772 32 H 7.980756 6.887604 6.546469 4.704041 3.122217 33 H 6.737339 3.365114 4.828204 4.230242 2.133918 34 H 4.084738 4.770614 5.746292 0.978242 3.221675 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787062 37 H 4.427397 8.674037 11.298873 6.505040 7.192872 38 H 6.777671 10.747578 12.586832 7.899437 8.690944 39 H 7.115922 9.693847 9.668455 5.729875 7.404544 40 H 4.910864 7.321484 7.922375 3.570865 5.580686 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014949 43 H 7.364751 2.559586 4.513732 5.765777 5.374238 44 H 4.113823 2.312374 6.121512 3.364315 2.072954 45 H 3.469337 3.842014 6.736502 2.721302 2.045092 46 H 4.222531 4.647728 5.539680 2.600253 5.139530 47 H 3.519086 4.381249 6.627517 3.931326 5.937969 48 H 4.645649 3.477942 4.927405 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414891 6.377207 0.000000 9 N 9.063856 11.132898 7.617552 0.000000 10 C 1.321517 1.358158 5.693460 9.819709 0.000000 11 C 2.203699 1.321466 5.613851 11.222013 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465220 13 C 3.270291 4.339881 2.937315 9.935287 4.233389 14 C 4.596664 5.838249 2.467565 10.020662 5.688422 15 C 5.702624 6.830596 3.157554 10.329342 6.704325 16 C 4.700646 6.391754 1.303979 8.880389 5.958212 17 C 5.980255 7.992149 2.304925 7.760410 7.300750 18 C 5.189653 7.306772 1.376115 6.856586 6.492202 19 C 8.133324 10.263306 6.471873 1.163200 8.976736 20 C 5.554452 7.784798 2.454832 5.389838 6.772973 21 C 6.440166 8.698802 3.724345 4.831487 7.622095 22 C 7.152805 9.406114 4.867708 3.508833 8.222315 23 C 7.085728 9.284307 5.075384 2.592364 8.052046 24 C 6.288130 8.430458 4.238760 3.509920 7.248335 25 C 5.472084 7.641804 2.858098 4.832864 6.568480 26 C 3.967347 4.235143 4.396090 11.257935 4.550654 27 C 4.298819 4.257279 5.160077 11.410080 4.602555 28 C 5.365840 4.786303 6.515090 12.719895 5.417931 29 C 6.066679 5.267335 7.187958 13.816412 6.113406 30 C 5.836941 5.245084 6.664132 13.699682 6.073667 31 C 4.857166 4.749575 5.331943 12.486020 5.343224 32 H 2.100370 2.150389 6.316519 9.512170 1.081578 33 H 3.231201 2.149868 6.099331 12.167829 3.146228 34 H 3.226166 4.967917 1.880402 8.087027 4.335203 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843276 8.883941 3.348751 7.721526 8.153151 37 H 6.802032 9.024345 4.065727 5.637402 8.015163 38 H 7.972966 10.212861 5.828343 3.488892 9.013692 39 H 6.562191 8.578144 4.881147 3.491349 7.393013 40 H 5.092034 7.138144 2.510727 5.649224 6.155566 41 H 4.081904 4.318742 4.905995 10.595725 4.391009 42 H 7.004647 5.974134 8.264396 14.814772 6.922406 43 H 6.641735 5.939039 7.426099 14.617253 6.859189 44 H 3.260947 3.970294 4.054737 10.892417 4.124868 45 H 2.521960 4.199696 2.742486 9.135006 3.758380 46 H 5.586614 6.843778 2.960715 9.583044 6.568124 47 H 6.614493 7.835273 3.473847 10.542464 7.681382 48 H 6.030957 6.810603 4.158691 11.273449 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159686 4.731842 4.781989 3.914749 4.692563 18 C 6.611853 4.330142 4.227557 3.662338 4.346442 19 C 10.264074 8.881975 8.853048 8.890330 9.230024 20 C 7.309184 5.297184 5.226718 4.916641 5.465135 21 C 8.284090 6.321273 6.463237 6.130111 6.765054 22 C 9.153075 7.397264 7.524140 7.324432 7.873304 23 C 9.153318 7.595888 7.556898 7.515573 7.904614 24 C 8.280345 6.770105 6.534332 6.570256 6.832698 25 C 7.315874 5.579820 5.285401 5.210331 5.525046 26 C 3.187442 2.502642 1.520224 2.534738 3.002054 27 C 3.550033 3.557785 2.529089 3.631870 3.688786 28 C 4.181297 4.690721 3.804158 4.784548 4.699148 29 C 4.497787 5.047840 4.346676 5.135766 5.140029 30 C 4.211045 4.366357 3.844355 4.425841 4.668437 31 C 3.562089 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157926 6.592407 7.549271 33 H 1.080677 2.849115 3.520933 4.803421 5.819471 34 H 4.344877 2.658616 1.921397 2.477939 3.055816 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078772 5.685383 5.840866 4.953358 5.698306 37 H 8.525792 6.466338 6.754325 6.299349 7.053580 38 H 9.985317 8.252247 8.484254 8.258642 8.859305 39 H 8.535020 7.239666 6.881934 7.045990 7.166451 40 H 6.780906 5.113675 4.579122 4.582304 4.737397 41 H 3.848322 3.800560 2.722160 3.875281 3.838662 42 H 5.322075 6.092906 5.430977 6.189672 6.111661 43 H 4.878652 5.049174 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814730 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980580 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451318 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206268 6.707143 27 C 4.869413 7.215877 6.518811 10.425981 7.312502 28 C 6.129793 8.516889 7.878091 11.758720 8.697226 29 C 6.577029 8.976721 8.525327 12.815135 9.497482 30 C 5.864281 8.200384 7.933936 12.645333 9.045847 31 C 4.513292 6.828557 6.574302 11.409048 7.713494 32 H 6.746699 7.906520 7.008218 8.765000 7.076456 33 H 5.678328 7.567059 7.153447 11.179722 8.001357 34 H 2.419864 4.139247 3.115773 7.023864 3.712006 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673396 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830650 10.570263 43 H 6.509122 8.763073 8.638182 13.544645 9.826014 44 H 3.363230 5.083693 4.955442 9.800541 6.064518 45 H 2.555790 3.869170 3.483060 8.044728 4.413091 46 H 2.756333 4.799406 4.170785 8.520723 5.052550 47 H 2.703540 4.533556 4.422009 9.434069 5.597926 48 H 3.435153 5.727326 5.397953 10.191632 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952578 7.852896 6.652471 27 C 8.630689 9.525121 9.274491 8.063487 6.994380 28 C 10.016998 10.909608 10.633865 9.402263 8.360057 29 C 10.782032 11.775750 11.626899 10.449274 9.323759 30 C 10.267621 11.364511 11.379546 10.294625 9.076250 31 C 8.911631 10.035009 10.112535 9.078755 7.825605 32 H 7.833499 8.262559 7.985574 7.236993 6.752363 33 H 9.006956 9.962068 10.018088 9.124992 8.078397 34 H 5.034725 5.924457 5.771271 4.663881 3.474735 35 H 6.797652 8.063942 8.384045 7.524714 6.151400 36 H 2.939959 4.261349 5.278646 5.289686 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179279 8.957416 8.575010 7.312899 6.347450 42 H 11.860705 12.842027 12.663807 11.466451 10.364402 43 H 11.002212 12.151966 12.249965 11.210267 9.958376 44 H 7.010202 8.165111 8.485535 7.726559 6.498068 45 H 5.332113 6.430308 6.739187 6.041053 4.859674 46 H 6.416950 7.395896 7.258209 6.091596 4.864250 47 H 6.812165 7.961311 8.093346 7.110867 5.799162 48 H 7.819360 8.911870 8.890892 7.766407 6.490079 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518662 5.426520 6.208433 6.996539 7.068761 33 H 3.021507 3.488296 3.856521 3.849264 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273040 9.075986 10.449160 11.099941 10.460604 38 H 9.977500 10.544087 11.929475 12.766792 12.311243 39 H 8.079402 8.103764 9.386932 10.526603 10.514685 40 H 5.843022 6.072475 7.416196 8.426689 8.268090 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025623 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330315 3.686160 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379480 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962742 4.917594 0.000000 35 H 2.820979 7.100332 4.723517 3.483238 0.000000 36 H 7.827507 8.709917 8.492816 5.178803 5.218628 37 H 9.080979 8.294921 9.184199 5.563721 6.814671 38 H 10.967079 9.010720 10.799636 6.946768 8.936832 39 H 9.377396 7.290200 9.403176 4.963128 8.061232 40 H 7.075553 6.407508 7.500455 2.706046 5.604037 41 H 3.371138 5.065900 4.067389 3.174848 4.530689 42 H 3.392059 7.756112 4.611528 6.933902 6.070354 43 H 2.137623 7.874473 3.951333 6.553312 4.571487 44 H 2.793324 5.162499 2.691729 3.639877 2.570029 45 H 4.094746 4.608418 3.796234 2.550676 3.053240 46 H 4.261330 7.302312 6.149638 2.621647 3.063677 47 H 4.435081 8.525005 6.747797 3.870365 2.518517 48 H 3.081857 7.766877 5.619697 3.722219 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324996 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303568 4.963367 4.306759 0.000000 40 H 4.756576 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735955 9.997409 7.251268 5.383580 42 H 11.086562 12.184478 13.837504 11.501677 9.447774 43 H 9.711807 11.111842 13.067893 11.482238 9.190483 44 H 5.969987 7.012856 8.966434 8.252732 6.073692 45 H 4.768286 5.425339 7.242694 6.626229 4.572167 46 H 5.815614 6.862952 8.427188 6.311210 3.969929 47 H 5.433503 7.012978 8.901666 7.516343 5.117795 48 H 6.732506 8.112565 9.909021 8.020450 5.636355 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504918 0.000000 45 H 4.540653 7.163325 6.065252 1.773537 0.000000 46 H 3.524338 6.457590 6.095050 4.759627 4.398000 47 H 4.917460 6.927964 6.017024 4.916233 4.842944 48 H 3.562376 5.190801 4.589622 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948484668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404541895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000017 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3586 3421. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3119 1496. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000233 -0.000003127 -0.000002007 2 9 -0.000000484 -0.000001499 -0.000000865 3 9 0.000002238 0.000002945 0.000001407 4 8 0.000000637 0.000000834 0.000000392 5 7 -0.000002009 0.000000581 0.000000994 6 7 -0.000002317 0.000001448 0.000001403 7 7 -0.000002860 0.000002331 0.000002155 8 7 0.000000442 -0.000000996 -0.000000680 9 7 -0.000000084 0.000001696 0.000001076 10 6 -0.000002832 0.000002385 0.000002254 11 6 -0.000002450 0.000001268 0.000001399 12 6 -0.000001451 -0.000000350 0.000000148 13 6 0.000000203 -0.000000117 -0.000000087 14 6 0.000000787 -0.000001289 -0.000001049 15 6 0.000002412 -0.000001067 -0.000001268 16 6 0.000000372 -0.000001681 -0.000001178 17 6 -0.000000420 -0.000002754 -0.000001687 18 6 -0.000000018 -0.000001502 -0.000001067 19 6 0.000000366 0.000000996 0.000001046 20 6 -0.000000037 -0.000000851 -0.000000523 21 6 -0.000000794 -0.000001208 -0.000000720 22 6 -0.000000965 -0.000000527 -0.000000175 23 6 -0.000000119 0.000000541 0.000000229 24 6 0.000000753 0.000000919 0.000000221 25 6 0.000000659 0.000000259 -0.000000026 26 6 0.000000543 0.000000339 0.000000081 27 6 0.000001266 0.000001465 0.000000676 28 6 0.000001618 0.000001843 0.000000812 29 6 0.000001193 0.000001130 0.000000457 30 6 0.000000535 -0.000000020 -0.000000116 31 6 0.000000260 -0.000000406 -0.000000361 32 1 -0.000003084 0.000003120 0.000002762 33 1 -0.000002324 0.000000826 0.000001065 34 1 0.000000568 0.000000481 0.000000173 35 1 0.000000380 -0.000001981 -0.000001394 36 1 -0.000000763 -0.000003399 -0.000002056 37 1 -0.000001376 -0.000002146 -0.000001097 38 1 -0.000001346 -0.000000995 -0.000000291 39 1 0.000001378 0.000001772 0.000000894 40 1 0.000001322 0.000000622 0.000000131 41 1 0.000001548 0.000002034 0.000000977 42 1 0.000001501 0.000001461 0.000000606 43 1 0.000000243 -0.000000611 -0.000000452 44 1 -0.000001882 -0.000001025 -0.000000231 45 1 -0.000001750 -0.000000664 -0.000000051 46 1 0.000002813 -0.000000349 -0.000000885 47 1 0.000002834 -0.000001891 -0.000001909 48 1 0.000002725 -0.000000839 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000083 Search for a local minimum. Step number 105 out of a maximum of 270 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 6 7 8 9 10 11 12 13 14 15 16 105 DE= -1.82D-12 DEPred=-4.54D-11 R= 4.00D-02 Trust test= 4.00D-02 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00241 0.00300 0.00384 0.00548 0.00697 Eigenvalues --- 0.00865 0.00987 0.01492 0.01605 0.01649 Eigenvalues --- 0.01823 0.01913 0.02040 0.02064 0.02125 Eigenvalues --- 0.02139 0.02154 0.02175 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02216 0.02225 0.02232 Eigenvalues --- 0.02237 0.02243 0.02282 0.02321 0.02467 Eigenvalues --- 0.02498 0.02585 0.03265 0.03586 0.04587 Eigenvalues --- 0.04808 0.04904 0.05148 0.05535 0.05549 Eigenvalues --- 0.05642 0.06050 0.06656 0.06668 0.07111 Eigenvalues --- 0.07643 0.08450 0.08470 0.09438 0.12543 Eigenvalues --- 0.15102 0.15632 0.15806 0.15896 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16039 0.16095 0.16124 0.17010 0.18078 Eigenvalues --- 0.19341 0.20217 0.20948 0.22005 0.22150 Eigenvalues --- 0.22793 0.22992 0.23479 0.23692 0.23987 Eigenvalues --- 0.24447 0.24732 0.24942 0.24969 0.25042 Eigenvalues --- 0.25127 0.25749 0.25790 0.25946 0.27447 Eigenvalues --- 0.28540 0.29475 0.30202 0.30412 0.30802 Eigenvalues --- 0.32599 0.33602 0.34382 0.34463 0.34549 Eigenvalues --- 0.34672 0.34708 0.34988 0.35132 0.35306 Eigenvalues --- 0.35361 0.35389 0.35391 0.35432 0.35479 Eigenvalues --- 0.35788 0.35922 0.36089 0.36589 0.37350 Eigenvalues --- 0.40288 0.41297 0.42063 0.42308 0.42649 Eigenvalues --- 0.43087 0.43794 0.45376 0.46052 0.46510 Eigenvalues --- 0.46618 0.46933 0.47115 0.47245 0.47508 Eigenvalues --- 0.47978 0.48178 0.49204 0.49768 0.52144 Eigenvalues --- 0.52966 0.54151 0.54550 0.55948 0.59376 Eigenvalues --- 0.63919 0.67543 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.62022262D-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= 2.40908535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004328 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 -0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85203 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 -0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20904 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13527 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27211 -0.00000 0.00000 0.00001 0.00001 1.27212 D6 -0.83927 0.00000 0.00000 0.00001 0.00001 -0.83927 D7 -2.94583 0.00000 0.00000 0.00001 0.00001 -2.94582 D8 0.00889 0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00001 0.00001 3.06047 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 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3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.462945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995894 7.980930 6.702280 2 9 0 -2.021068 10.794843 2.824868 3 9 0 2.456005 9.486239 0.047734 4 8 0 1.048800 8.394550 4.499226 5 7 0 1.085102 11.153100 5.099831 6 7 0 2.101564 10.866860 5.939397 7 7 0 2.715570 12.471379 4.466368 8 7 0 -0.528661 7.361635 6.475029 9 7 0 3.815361 4.272178 11.916704 10 6 0 3.051845 11.684319 5.520905 11 6 0 1.469542 12.101913 4.227239 12 6 0 -0.145204 10.402459 5.142133 13 6 0 -0.085424 9.167049 4.200855 14 6 0 -1.387745 8.319434 4.369449 15 6 0 -1.374596 7.097050 3.444440 16 6 0 -1.518748 7.871981 5.797062 17 6 0 -2.201504 7.295709 8.059306 18 6 0 -0.887679 7.036540 7.763093 19 6 0 3.017341 4.743756 11.213985 20 6 0 0.112756 6.453836 8.663791 21 6 0 -0.089383 6.421231 10.051813 22 6 0 0.857904 5.858341 10.892278 23 6 0 2.035981 5.322326 10.351025 24 6 0 2.253823 5.357273 8.966498 25 6 0 1.297077 5.919424 8.134983 26 6 0 0.058490 9.646032 2.765255 27 6 0 1.199059 9.328124 2.028196 28 6 0 1.343977 9.807264 0.734076 29 6 0 0.385403 10.606007 0.126384 30 6 0 -0.757881 10.929712 0.851245 31 6 0 -0.900397 10.449174 2.143915 32 1 0 4.021008 11.717526 5.999896 33 1 0 0.817770 12.487753 3.456407 34 1 0 0.858025 7.949094 5.349010 35 1 0 -2.243721 8.952908 4.122439 36 1 0 -2.739537 7.102818 8.976863 37 1 0 -0.985773 6.855660 10.483159 38 1 0 0.698132 5.838346 11.965393 39 1 0 3.166869 4.942079 8.552151 40 1 0 1.457163 5.942029 7.062402 41 1 0 1.969924 8.712425 2.474872 42 1 0 0.533515 10.963839 -0.886775 43 1 0 -1.539962 11.550702 0.427224 44 1 0 -0.972781 11.058200 4.869082 45 1 0 -0.281761 10.076411 6.174461 46 1 0 -0.494548 6.482809 3.647973 47 1 0 -2.270131 6.489635 3.598499 48 1 0 -1.344965 7.410114 2.397539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889041 0.000000 3 F 8.733392 5.428546 0.000000 4 O 4.624292 4.241342 4.794558 0.000000 5 N 5.411565 3.866794 5.493767 2.823410 0.000000 6 N 5.907170 5.167357 6.061636 3.048724 1.349074 7 N 7.601595 5.285928 5.338797 4.404513 2.190333 8 N 2.553900 5.228563 7.398127 2.731134 4.344031 9 N 9.345493 12.620243 13.034827 8.925625 10.063357 10 C 7.189289 5.813281 5.928083 3.984795 2.080282 11 C 6.561131 3.982391 5.028233 3.741062 1.345160 12 C 4.052690 3.007083 5.792982 2.422948 1.441841 13 C 4.016820 2.879197 4.879463 1.404367 2.474406 14 C 2.853565 2.985712 5.900259 2.441155 3.831200 15 C 3.744779 3.804665 5.649720 2.944305 5.024139 16 C 1.735872 4.198736 7.173511 2.923997 4.246399 17 C 1.715255 6.298876 9.522399 4.944299 5.868538 18 C 2.542000 6.308366 8.758311 4.030753 5.284969 19 C 8.184972 11.505586 12.144603 7.892492 9.066208 20 C 3.980357 7.582254 9.429884 4.688939 5.977488 21 C 4.701046 8.665369 10.768234 6.001722 6.949254 22 C 6.075625 9.886387 11.546415 6.880400 7.851021 23 C 6.760272 10.151410 11.120808 6.682561 7.904248 24 C 6.290452 9.249945 9.830238 5.534767 7.064604 25 C 4.973132 7.935813 8.914532 4.405294 6.053796 26 C 5.253760 2.376527 3.627470 2.356603 2.962335 27 C 6.423366 3.627006 2.350987 2.645776 3.574698 28 C 7.601937 4.082923 1.345633 4.032276 4.575818 29 C 7.846439 3.620577 2.355305 4.944936 5.052134 30 C 6.923773 2.347130 3.613629 4.795719 4.636483 31 C 5.591246 1.356130 4.072671 3.683523 3.629760 32 H 7.980752 6.887585 6.546457 4.704062 3.122216 33 H 6.737298 3.365084 4.828245 4.230267 2.133918 34 H 4.084733 4.770614 5.746292 0.978242 3.221693 35 H 2.857636 2.264065 6.243004 3.360719 4.108188 36 H 2.451637 7.210707 10.602061 6.005773 6.787049 37 H 4.427399 8.674008 11.298843 6.505007 7.192825 38 H 6.777673 10.747563 12.586812 7.899417 8.690932 39 H 7.115918 9.693881 9.668496 5.729919 7.404665 40 H 4.910857 7.321516 7.922416 3.570923 5.580804 41 H 6.562424 4.515194 2.593464 2.246670 3.691912 42 H 8.885282 4.508963 2.598572 5.989639 6.014941 43 H 7.364736 2.559586 4.513732 5.765778 5.374226 44 H 4.113781 2.312374 6.121521 3.364315 2.072953 45 H 3.469315 3.842019 6.736501 2.721298 2.045093 46 H 4.222545 4.647732 5.539682 2.600252 5.139534 47 H 3.519112 4.381250 6.627513 3.931325 5.937970 48 H 4.645664 3.477948 4.927398 3.334114 5.217044 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414927 6.377243 0.000000 9 N 9.063947 11.133011 7.617552 0.000000 10 C 1.321517 1.358158 5.693502 9.819829 0.000000 11 C 2.203699 1.321466 5.613876 11.222098 2.086058 12 C 2.428840 3.594595 3.342194 9.957974 3.465221 13 C 3.270290 4.339891 2.937319 9.935301 4.233395 14 C 4.596671 5.838255 2.467564 10.020661 5.688432 15 C 5.702628 6.830608 3.157543 10.329318 6.704336 16 C 4.700661 6.391764 1.303979 8.880389 5.958229 17 C 5.980262 7.992144 2.304926 7.760407 7.300757 18 C 5.189681 7.306796 1.376115 6.856585 6.492234 19 C 8.133408 10.263409 6.471872 1.163200 8.976846 20 C 5.554500 7.784846 2.454832 5.389838 6.773030 21 C 6.440173 8.698807 3.724341 4.831487 7.622108 22 C 7.152831 9.406142 4.867705 3.508833 8.222350 23 C 7.085804 9.284394 5.075383 2.592364 8.052142 24 C 6.288249 8.430592 4.238763 3.509921 7.248480 25 C 5.472195 7.641922 2.858101 4.832865 6.568609 26 C 3.967335 4.235143 4.396093 11.257948 4.550647 27 C 4.298804 4.257293 5.160079 11.410093 4.602552 28 C 5.365822 4.786312 6.515091 12.719909 5.417922 29 C 6.066660 5.267328 7.187958 13.816426 6.113389 30 C 5.836923 5.245066 6.664132 13.699697 6.073646 31 C 4.857151 4.749559 5.331944 12.486035 5.343207 32 H 2.100370 2.150389 6.316567 9.512314 1.081578 33 H 3.231201 2.149868 6.099347 12.167903 3.146228 34 H 3.226190 4.967956 1.880405 8.087036 4.335239 35 H 5.083901 6.090360 3.317869 10.925762 6.120403 36 H 6.843280 8.883929 3.348752 7.721520 8.153153 37 H 6.801996 9.024301 4.065719 5.637403 8.015128 38 H 7.972967 10.212862 5.828339 3.488892 9.013700 39 H 6.562347 8.578325 4.881151 3.491350 7.393205 40 H 5.092185 7.138304 2.510734 5.649225 6.155738 41 H 4.081893 4.318770 4.905998 10.595736 4.391016 42 H 7.004627 5.974126 8.264396 14.814787 6.922387 43 H 6.641716 5.939013 7.426099 14.617269 6.859164 44 H 3.260948 3.970287 4.054738 10.892446 4.124865 45 H 2.521964 4.199696 2.742500 9.135036 3.758382 46 H 5.586620 6.843800 2.960700 9.583011 6.568142 47 H 6.614500 7.835283 3.473835 10.542432 7.681394 48 H 6.030954 6.810609 4.158680 11.273424 6.881583 11 12 13 14 15 11 C 0.000000 12 C 2.516461 0.000000 13 C 3.321451 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809522 3.913987 2.553238 1.532983 0.000000 16 C 5.411704 2.952774 2.505892 1.501818 2.481155 17 C 7.159672 4.731825 4.781982 3.914749 4.692571 18 C 6.611865 4.330140 4.227555 3.662336 4.346437 19 C 10.264150 8.882005 8.853059 8.890328 9.230002 20 C 7.309216 5.297193 5.226720 4.916639 5.465123 21 C 8.284084 6.321254 6.463222 6.130105 6.765048 22 C 9.153088 7.397257 7.524132 7.324426 7.873293 23 C 9.153382 7.595912 7.556907 7.515571 7.904593 24 C 8.280449 6.770156 6.534357 6.570257 6.832670 25 C 7.315967 5.579869 5.285427 5.210333 5.525019 26 C 3.187447 2.502642 1.520225 2.534737 3.002056 27 C 3.550051 3.557786 2.529089 3.631869 3.688786 28 C 4.181312 4.690724 3.804159 4.784546 4.699146 29 C 4.497789 5.047842 4.346676 5.135763 5.140026 30 C 4.211034 4.366359 3.844356 4.425838 4.668437 31 C 3.562078 3.092218 2.557153 3.118702 3.626702 32 H 3.130502 4.452244 5.157931 6.592419 7.549284 33 H 1.080677 2.849112 3.520943 4.803418 5.819475 34 H 4.344908 2.658621 1.921397 2.477937 3.055808 35 H 4.869860 2.746771 2.170312 1.093160 2.158534 36 H 8.078751 5.685363 5.840858 4.953359 5.698316 37 H 8.525741 6.466289 6.754294 6.299338 7.053581 38 H 9.985308 8.252226 8.484237 8.258635 8.859299 39 H 8.535163 7.239738 6.881974 7.045995 7.166416 40 H 6.781037 5.113751 4.579168 4.582309 4.737360 41 H 3.848350 3.800561 2.722160 3.875281 3.838660 42 H 5.322077 6.092908 5.430978 6.189669 6.111658 43 H 4.878633 5.049176 4.694441 5.099549 5.382003 44 H 2.732442 1.090612 2.193258 2.814723 4.228684 45 H 3.310799 1.091172 2.181881 2.751043 4.186155 46 H 5.980596 4.209301 2.770958 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769075 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610659 5.693390 0.000000 20 C 3.590414 2.535735 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206006 4.264236 1.429165 2.797475 24 C 5.531851 4.942719 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850557 6.217601 5.716911 10.206280 6.707145 27 C 4.869413 7.215873 6.518810 10.425992 7.312504 28 C 6.129792 8.516886 7.878089 11.758731 8.697228 29 C 6.577026 8.976714 8.525324 12.815146 9.497483 30 C 5.864277 8.200376 7.933933 12.645345 9.045848 31 C 4.513288 6.828548 6.574299 11.409060 7.713495 32 H 6.746721 7.906534 7.008259 8.765132 7.076525 33 H 5.678321 7.567035 7.153449 11.179787 8.001379 34 H 2.419864 4.139243 3.115772 7.023872 3.712008 35 H 2.120932 4.271651 4.331937 9.781910 5.694052 36 H 3.491858 1.081017 2.215177 6.611470 2.941899 37 H 4.824569 2.747127 2.727837 4.584667 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882338 4.631279 2.673396 3.409616 40 H 3.765879 4.026426 2.680896 4.594089 2.152631 41 H 4.890207 7.112932 6.240174 9.655026 6.844927 42 H 7.644936 10.048277 9.605399 13.830662 10.570264 43 H 6.509117 8.763063 8.638177 13.544657 9.826015 44 H 3.363215 5.083663 4.955431 9.800565 6.064518 45 H 2.555792 3.869154 3.483059 8.044755 4.413101 46 H 2.756333 4.799412 4.170777 8.520692 5.052533 47 H 2.703542 4.533571 4.422005 9.434039 5.597912 48 H 3.435154 5.727333 5.397948 10.191609 6.504255 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418330 2.792719 2.411088 1.386648 0.000000 26 C 7.969638 9.001898 8.952586 7.852920 6.652495 27 C 8.630674 9.525111 9.274499 8.063512 6.994404 28 C 10.016984 10.909598 10.633872 9.402288 8.360080 29 C 10.782018 11.775740 11.626907 10.449298 9.323780 30 C 10.267607 11.364503 11.379555 10.294648 9.076271 31 C 8.911618 10.035000 10.112544 9.078778 7.825627 32 H 7.833523 8.262607 7.985689 7.237160 6.752509 33 H 9.006942 9.962073 10.018140 9.125081 8.078475 34 H 5.034710 5.924447 5.771278 4.663905 3.474763 35 H 6.797649 8.063941 8.384048 7.524720 6.151405 36 H 2.939965 4.261352 5.278641 5.289677 4.289923 37 H 1.085496 2.135689 3.391102 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179264 8.957406 8.575017 7.312924 6.347475 42 H 11.860691 12.842018 12.663815 11.466474 10.364423 43 H 11.002198 12.151958 12.249974 11.210289 9.958395 44 H 7.010177 8.165099 8.485552 7.726601 6.498106 45 H 5.332092 6.430299 6.739208 6.041102 4.859724 46 H 6.416940 7.395880 7.258181 6.091558 4.864215 47 H 6.812166 7.961304 8.093320 7.110825 5.799122 48 H 7.819353 8.911859 8.890871 7.766380 6.490055 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409184 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385672 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518653 5.426513 6.208418 6.996516 7.068737 33 H 3.021519 3.488327 3.856554 3.849280 3.420093 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760896 4.047145 5.008245 5.060977 4.100755 36 H 7.271930 8.291472 9.588152 10.018411 9.197704 37 H 8.273010 9.075955 10.449130 11.099910 10.460574 38 H 9.977482 10.544068 11.929456 12.766774 12.311226 39 H 8.079441 8.103805 9.386973 10.526642 10.514722 40 H 5.843064 6.072519 7.416237 8.426726 8.268125 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735657 3.972491 4.902090 4.954020 4.025631 45 H 3.453068 4.465902 5.684475 6.107767 5.412157 46 H 3.330319 3.686164 4.787795 5.493329 5.259847 47 H 4.009939 4.749542 5.680964 6.004328 5.435861 48 H 2.665376 3.207372 3.967852 4.285563 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379462 0.000000 33 H 2.971622 4.162129 0.000000 34 H 4.428892 4.962780 4.917620 0.000000 35 H 2.820974 7.100337 4.723501 3.483238 0.000000 36 H 7.827498 8.709927 8.492785 5.178799 5.218630 37 H 9.080948 8.294892 9.184143 5.563692 6.814663 38 H 10.967063 9.010739 10.799619 6.946751 8.936829 39 H 9.377433 7.290421 9.403302 4.963167 8.061240 40 H 7.075589 6.407697 7.500568 2.706103 5.604045 41 H 3.371138 5.065903 4.067428 3.174849 4.530686 42 H 3.392059 7.756087 4.611545 6.933902 6.070347 43 H 2.137623 7.874445 3.951318 6.553312 4.571480 44 H 2.793329 5.162497 2.691718 3.639879 2.570023 45 H 4.094749 4.608421 3.796230 2.550678 3.053251 46 H 4.261333 7.302332 6.149653 2.621635 3.063677 47 H 4.435080 8.525020 6.747795 3.870358 2.518516 48 H 3.081859 7.766881 5.619702 3.722209 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727343 2.463226 0.000000 39 H 6.303556 4.963368 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188147 8.735925 9.997389 7.251312 5.383629 42 H 11.086555 12.184447 13.837485 11.501716 9.447810 43 H 9.711796 11.111812 13.067877 11.482274 9.190515 44 H 5.969953 7.012801 8.966407 8.252796 6.073754 45 H 4.768267 5.425287 7.242670 6.626298 4.572243 46 H 5.815622 6.862950 8.427176 6.311164 3.969880 47 H 5.433520 7.012995 8.901668 7.516288 5.117736 48 H 6.732516 8.112563 9.909013 8.020418 5.636324 41 42 43 44 45 41 H 0.000000 42 H 4.293344 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460315 5.950438 4.504925 0.000000 45 H 4.540650 7.163327 6.065257 1.773537 0.000000 46 H 3.524341 6.457591 6.095052 4.759624 4.397999 47 H 4.917458 6.927958 6.017020 4.916226 4.842949 48 H 3.562370 5.190796 4.589623 4.422169 4.743910 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773561 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737922 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9936520678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9392578149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000004 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3454 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2950 890. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000424 -0.000003084 -0.000001912 2 9 -0.000000328 -0.000001521 -0.000001003 3 9 0.000002474 0.000002905 0.000001290 4 8 0.000000779 0.000000780 0.000000473 5 7 -0.000002349 0.000001258 0.000000865 6 7 -0.000002167 0.000001525 0.000001742 7 7 -0.000002738 0.000002429 0.000002359 8 7 0.000000162 -0.000000761 -0.000000910 9 7 0.000000065 0.000001770 0.000001125 10 6 -0.000002660 0.000002114 0.000002020 11 6 -0.000002521 0.000000789 0.000001315 12 6 -0.000001434 -0.000000675 -0.000000103 13 6 -0.000000130 0.000000185 -0.000000254 14 6 0.000000706 -0.000001276 -0.000000983 15 6 0.000002397 -0.000000958 -0.000001163 16 6 0.000000903 -0.000001897 -0.000001270 17 6 -0.000000466 -0.000002758 -0.000001878 18 6 0.000000131 -0.000001622 -0.000000753 19 6 -0.000000081 0.000001120 0.000000731 20 6 -0.000000046 -0.000000839 -0.000000567 21 6 -0.000000830 -0.000001335 -0.000000854 22 6 -0.000000647 -0.000000767 -0.000000247 23 6 -0.000000041 0.000000519 0.000000344 24 6 0.000000774 0.000000972 0.000000523 25 6 0.000000656 0.000000363 0.000000080 26 6 0.000000620 0.000000152 0.000000095 27 6 0.000001343 0.000001439 0.000000601 28 6 0.000001192 0.000001932 0.000001156 29 6 0.000001408 0.000001100 0.000000343 30 6 0.000000598 -0.000000022 -0.000000161 31 6 -0.000000045 -0.000000342 -0.000000096 32 1 -0.000003094 0.000003103 0.000002734 33 1 -0.000002287 0.000000922 0.000001114 34 1 0.000000568 0.000000436 0.000000157 35 1 0.000000393 -0.000001969 -0.000001365 36 1 -0.000000755 -0.000003378 -0.000002032 37 1 -0.000001416 -0.000002199 -0.000001061 38 1 -0.000001383 -0.000001009 -0.000000344 39 1 0.000001347 0.000001862 0.000000897 40 1 0.000001351 0.000000670 0.000000118 41 1 0.000001537 0.000002035 0.000000942 42 1 0.000001472 0.000001485 0.000000642 43 1 0.000000221 -0.000000591 -0.000000457 44 1 -0.000001908 -0.000000985 -0.000000231 45 1 -0.000001714 -0.000000723 -0.000000012 46 1 0.000002821 -0.000000390 -0.000000901 47 1 0.000002827 -0.000001912 -0.000001915 48 1 0.000002716 -0.000000854 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000079 Search for a local minimum. Step number 106 out of a maximum of 270 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 7 8 9 10 11 12 13 14 15 16 17 106 DE= 3.64D-12 DEPred=-4.46D-11 R=-8.15D-02 Trust test=-8.15D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00273 0.00305 0.00324 0.00452 0.00760 Eigenvalues --- 0.00870 0.00980 0.01512 0.01597 0.01654 Eigenvalues --- 0.01826 0.01916 0.02047 0.02066 0.02125 Eigenvalues --- 0.02139 0.02156 0.02177 0.02178 0.02194 Eigenvalues --- 0.02197 0.02205 0.02217 0.02227 0.02233 Eigenvalues --- 0.02235 0.02243 0.02282 0.02322 0.02470 Eigenvalues --- 0.02495 0.02594 0.03259 0.03588 0.04585 Eigenvalues --- 0.04808 0.04933 0.05158 0.05529 0.05552 Eigenvalues --- 0.05639 0.06049 0.06650 0.06735 0.07325 Eigenvalues --- 0.07691 0.08449 0.08475 0.09406 0.12567 Eigenvalues --- 0.15252 0.15629 0.15783 0.15905 0.15981 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16034 0.16085 0.16116 0.17150 0.18055 Eigenvalues --- 0.19288 0.20307 0.20912 0.21986 0.22090 Eigenvalues --- 0.22656 0.22986 0.23494 0.23698 0.23985 Eigenvalues --- 0.24486 0.24739 0.24930 0.24949 0.25044 Eigenvalues --- 0.25139 0.25746 0.25753 0.25934 0.27600 Eigenvalues --- 0.28552 0.29521 0.30209 0.30461 0.30827 Eigenvalues --- 0.32462 0.33582 0.34381 0.34461 0.34559 Eigenvalues --- 0.34673 0.34733 0.34993 0.35138 0.35306 Eigenvalues --- 0.35361 0.35387 0.35391 0.35431 0.35483 Eigenvalues --- 0.35789 0.35922 0.36099 0.36600 0.37342 Eigenvalues --- 0.40190 0.41326 0.42164 0.42302 0.42634 Eigenvalues --- 0.43125 0.43895 0.45375 0.46035 0.46530 Eigenvalues --- 0.46640 0.46916 0.47122 0.47293 0.47517 Eigenvalues --- 0.48007 0.48176 0.49129 0.49653 0.52156 Eigenvalues --- 0.52953 0.54143 0.54537 0.56077 0.59377 Eigenvalues --- 0.64136 0.67684 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.09469859D-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= 2.72654431D-03 Quartic linear search produced a step of -0.57255. Iteration 1 RMS(Cart)= 0.00002534 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 -0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 -0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 -0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 -0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 -0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 -0.00000 0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 -0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 -0.00000 0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 0.00000 2.59178 R30 2.04283 0.00000 -0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 -0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 -0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 -0.00000 0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 -0.00000 0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 -0.00000 0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 -0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 -0.00000 -0.00000 -0.00000 1.56419 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.234940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995904 7.980908 6.702273 2 9 0 -2.021072 10.794849 2.824868 3 9 0 2.455999 9.486242 0.047731 4 8 0 1.048792 8.394544 4.499219 5 7 0 1.085109 11.153084 5.099840 6 7 0 2.101560 10.866832 5.939417 7 7 0 2.715605 12.471330 4.466382 8 7 0 -0.528665 7.361640 6.475027 9 7 0 3.815381 4.272227 11.916708 10 6 0 3.051858 11.684271 5.520927 11 6 0 1.469574 12.101882 4.227245 12 6 0 -0.145206 10.402456 5.142131 13 6 0 -0.085431 9.167048 4.200851 14 6 0 -1.387754 8.319437 4.369447 15 6 0 -1.374614 7.097056 3.444434 16 6 0 -1.518754 7.871978 5.797059 17 6 0 -2.201512 7.295690 8.059298 18 6 0 -0.887683 7.036536 7.763089 19 6 0 3.017357 4.743794 11.213988 20 6 0 0.112756 6.453841 8.663789 21 6 0 -0.089394 6.421214 10.051808 22 6 0 0.857898 5.858335 10.892275 23 6 0 2.035991 5.322352 10.351026 24 6 0 2.253844 5.357320 8.966502 25 6 0 1.297094 5.919461 8.134985 26 6 0 0.058482 9.646032 2.765252 27 6 0 1.199051 9.328123 2.028192 28 6 0 1.343971 9.807268 0.734074 29 6 0 0.385399 10.606016 0.126385 30 6 0 -0.757884 10.929722 0.851246 31 6 0 -0.900402 10.449180 2.143914 32 1 0 4.021017 11.717465 5.999927 33 1 0 0.817815 12.487730 3.456404 34 1 0 0.858018 7.949093 5.349005 35 1 0 -2.243729 8.952915 4.122444 36 1 0 -2.739545 7.102793 8.976854 37 1 0 -0.985797 6.855618 10.483152 38 1 0 0.698116 5.838324 11.965389 39 1 0 3.166903 4.942151 8.552158 40 1 0 1.457189 5.942081 7.062406 41 1 0 1.969914 8.712421 2.474865 42 1 0 0.533513 10.963851 -0.886773 43 1 0 -1.539963 11.550716 0.427227 44 1 0 -0.972773 11.058206 4.869076 45 1 0 -0.281772 10.076406 6.174458 46 1 0 -0.494567 6.482811 3.647960 47 1 0 -2.270151 6.489644 3.598494 48 1 0 -1.344987 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411576 3.866807 5.493769 2.823404 0.000000 6 N 5.907169 5.167368 6.061651 3.048721 1.349074 7 N 7.601607 5.285950 5.338785 4.404490 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344013 9 N 9.345494 12.620236 13.034818 8.925619 10.063313 10 C 7.189291 5.813298 5.928090 3.984780 2.080283 11 C 6.561150 3.982412 5.028214 3.741041 1.345160 12 C 4.052705 3.007084 5.792980 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441155 3.831198 15 C 3.744769 3.804661 5.649725 2.944307 5.024139 16 C 1.735872 4.198740 7.173512 2.923996 4.246395 17 C 1.715255 6.298883 9.522401 4.944301 5.868539 18 C 2.542001 6.308369 8.758311 4.030753 5.284957 19 C 8.184973 11.505580 12.144596 7.892487 9.066167 20 C 3.980358 7.582254 9.429883 4.688938 5.977465 21 C 4.701046 8.665375 10.768239 6.001729 6.949247 22 C 6.075625 9.886389 11.546418 6.880405 7.851006 23 C 6.760273 10.151406 11.120803 6.682557 7.904211 24 C 6.290454 9.249935 9.830225 5.534754 7.064551 25 C 4.973134 7.935804 8.914520 4.405280 6.053747 26 C 5.253765 2.376527 3.627470 2.356603 2.962341 27 C 6.423369 3.627006 2.350987 2.645774 3.574701 28 C 7.601941 4.082922 1.345633 4.032274 4.575822 29 C 7.846446 3.620577 2.355305 4.944934 5.052142 30 C 6.923782 2.347130 3.613629 4.795718 4.636493 31 C 5.591255 1.356130 4.072672 3.683523 3.629770 32 H 7.980748 6.887602 6.546470 4.704047 3.122217 33 H 6.737326 3.365110 4.828211 4.230246 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221678 35 H 2.857636 2.264067 6.243009 3.360719 4.108189 36 H 2.451637 7.210715 10.602063 6.005775 6.787052 37 H 4.427398 8.674021 11.298856 6.505021 7.192838 38 H 6.777672 10.747569 12.586819 7.899426 8.690926 39 H 7.115920 9.693865 9.668475 5.729898 7.404597 40 H 4.910860 7.321501 7.922396 3.570895 5.580739 41 H 6.562426 4.515194 2.593464 2.246668 3.691910 42 H 8.885289 4.508963 2.598573 5.989638 6.014948 43 H 7.364746 2.559586 4.513732 5.765777 5.374237 44 H 4.113810 2.312373 6.121512 3.364315 2.072953 45 H 3.469325 3.842014 6.736502 2.721303 2.045092 46 H 4.222536 4.647728 5.539683 2.600254 5.139531 47 H 3.519096 4.381248 6.627519 3.931326 5.937970 48 H 4.645655 3.477941 4.927406 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377215 0.000000 9 N 9.063885 11.132931 7.617553 0.000000 10 C 1.321517 1.358158 5.693469 9.819745 0.000000 11 C 2.203699 1.321466 5.613856 11.222040 2.086058 12 C 2.428840 3.594595 3.342187 9.957954 3.465221 13 C 3.270291 4.339884 2.937316 9.935294 4.233391 14 C 4.596666 5.838250 2.467565 10.020663 5.688425 15 C 5.702625 6.830600 3.157551 10.329335 6.704329 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980248 7.992141 2.304926 7.760409 7.300744 18 C 5.189655 7.306774 1.376115 6.856586 6.492204 19 C 8.133350 10.263335 6.471873 1.163200 8.976767 20 C 5.554460 7.784807 2.454832 5.389838 6.772983 21 C 6.440152 8.698787 3.724342 4.831487 7.622081 22 C 7.152799 9.406108 4.867706 3.508834 8.222309 23 C 7.085749 9.284330 5.075384 2.592365 8.052071 24 C 6.288175 8.430506 4.238762 3.509921 7.248387 25 C 5.472126 7.641846 2.858100 4.832865 6.568526 26 C 3.967346 4.235145 4.396091 11.257941 4.550655 27 C 4.298817 4.257283 5.160077 11.410085 4.602557 28 C 5.365838 4.786307 6.515090 12.719900 5.417932 29 C 6.066678 5.267337 7.187958 13.816418 6.113406 30 C 5.836939 5.245083 6.664132 13.699688 6.073665 31 C 4.857164 4.749574 5.331944 12.486027 5.343223 32 H 2.100370 2.150389 6.316529 9.512211 1.081578 33 H 3.231201 2.149868 6.099335 12.167853 3.146228 34 H 3.226171 4.967925 1.880403 8.087031 4.335210 35 H 5.083897 6.090364 3.317868 10.925760 6.120401 36 H 6.843267 8.883930 3.348751 7.721522 8.153142 37 H 6.801995 9.024307 4.065722 5.637403 8.015125 38 H 7.972947 10.212841 5.828341 3.488893 9.013672 39 H 6.562257 8.578215 4.881150 3.491350 7.393090 40 H 5.092100 7.138210 2.510732 5.649224 6.155637 41 H 4.081903 4.318748 4.905996 10.595729 4.391012 42 H 7.004645 5.974135 8.264396 14.814778 6.922405 43 H 6.641733 5.939037 7.426100 14.617260 6.859186 44 H 3.260947 3.970292 4.054739 10.892431 4.124867 45 H 2.521961 4.199696 2.742491 9.135021 3.758380 46 H 5.586617 6.843784 2.960711 9.583034 6.568130 47 H 6.614495 7.835277 3.473844 10.542454 7.681385 48 H 6.030958 6.810606 4.158688 11.273442 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809517 3.913987 2.553239 1.532983 0.000000 16 C 5.411701 2.952775 2.505893 1.501818 2.481154 17 C 7.159677 4.731834 4.781986 3.914749 4.692567 18 C 6.611852 4.330140 4.227556 3.662337 4.346441 19 C 10.264097 8.881988 8.853053 8.890330 9.230018 20 C 7.309190 5.297186 5.226718 4.916640 5.465132 21 C 8.284076 6.321260 6.463228 6.130107 6.765054 22 C 9.153068 7.397257 7.524135 7.324429 7.873302 23 C 9.153336 7.595897 7.556902 7.515573 7.904608 24 C 8.280384 6.770129 6.534344 6.570258 6.832688 25 C 7.315909 5.579843 5.285414 5.210333 5.525037 26 C 3.187444 2.502642 1.520224 2.534738 3.002055 27 C 3.550036 3.557785 2.529089 3.631871 3.688788 28 C 4.181301 4.690721 3.804158 4.784548 4.699149 29 C 4.497789 5.047840 4.346676 5.135766 5.140029 30 C 4.211045 4.366358 3.844355 4.425840 4.668437 31 C 3.562089 3.092217 2.557153 3.118704 3.626701 32 H 3.130502 4.452244 5.157928 6.592410 7.549276 33 H 1.080677 2.849114 3.520935 4.803420 5.819472 34 H 4.344883 2.658617 1.921397 2.477939 3.055815 35 H 4.869866 2.746768 2.170312 1.093160 2.158535 36 H 8.078760 5.685374 5.840862 4.953359 5.698311 37 H 8.525756 6.466310 6.754307 6.299343 7.053583 38 H 9.985298 8.252232 8.484244 8.258638 8.859305 39 H 8.535078 7.239702 6.881955 7.045994 7.166439 40 H 6.780962 5.113713 4.579146 4.582308 4.737383 41 H 3.848327 3.800559 2.722160 3.875282 3.838664 42 H 5.322077 6.092906 5.430977 6.189672 6.111661 43 H 4.878650 5.049175 4.694441 5.099551 5.382003 44 H 2.732447 1.090612 2.193258 2.814728 4.228686 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980584 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610660 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032465 2.500824 3.717029 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148158 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206273 6.707143 27 C 4.869413 7.215875 6.518810 10.425985 7.312502 28 C 6.129793 8.516888 7.878089 11.758724 8.697226 29 C 6.577029 8.976719 8.525326 12.815139 9.497482 30 C 5.864280 8.200382 7.933935 12.645338 9.045847 31 C 4.513291 6.828554 6.574301 11.409053 7.713494 32 H 6.746702 7.906514 7.008222 8.765036 7.076469 33 H 5.678325 7.567049 7.153445 11.179742 8.001361 34 H 2.419864 4.139245 3.115772 7.023867 3.712006 35 H 2.120931 4.271650 4.331936 9.781908 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824572 2.747124 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409116 39 H 6.174936 5.882341 4.631279 2.673397 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890206 7.112932 6.240173 9.655020 6.844925 42 H 7.644939 10.048281 9.605401 13.830655 10.570263 43 H 6.509121 8.763069 8.638180 13.544650 9.826014 44 H 3.363227 5.083683 4.955440 9.800553 6.064520 45 H 2.555789 3.869161 3.483058 8.044742 4.413095 46 H 2.756333 4.799410 4.170784 8.520714 5.052546 47 H 2.703541 4.533563 4.422009 9.434059 5.597923 48 H 3.435153 5.727330 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969644 9.001901 8.952581 7.852908 6.652483 27 C 8.630680 9.525114 9.274494 8.063499 6.994392 28 C 10.016989 10.909601 10.633867 9.402275 8.360068 29 C 10.782023 11.775743 11.626902 10.449286 9.323769 30 C 10.267612 11.364505 11.379550 10.294637 9.076261 31 C 8.911623 10.035003 10.112539 9.078767 7.825616 32 H 7.833486 8.262554 7.985603 7.237051 6.752414 33 H 9.006941 9.962061 10.018103 9.125026 8.078427 34 H 5.034716 5.924450 5.771274 4.663893 3.474749 35 H 6.797649 8.063940 8.384046 7.524717 6.151403 36 H 2.939962 4.261351 5.278642 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957409 8.575012 7.312911 6.347462 42 H 11.860697 12.842021 12.663810 11.466462 10.364413 43 H 11.002204 12.151961 12.249969 11.210278 9.958386 44 H 7.010190 8.165105 8.485544 7.726581 6.498089 45 H 5.332100 6.430301 6.739197 6.041079 4.859700 46 H 6.416949 7.395893 7.258201 6.091583 4.864238 47 H 6.812169 7.961312 8.093338 7.110851 5.799146 48 H 7.819359 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518663 5.426521 6.208433 6.996538 7.068759 33 H 3.021510 3.488301 3.856527 3.849267 3.420098 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271934 8.291474 9.588155 10.018416 9.197710 37 H 8.273023 9.075968 10.449143 11.099923 10.460587 38 H 9.977489 10.544075 11.929463 12.766781 12.311232 39 H 8.079422 8.103785 9.386953 10.526623 10.514704 40 H 5.843044 6.072498 7.416217 8.426708 8.268108 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972484 4.902080 4.954011 4.025623 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330317 3.686163 4.787794 5.493328 5.259844 47 H 4.009939 4.749545 5.680969 6.004332 5.435864 48 H 2.665377 3.207377 3.967858 4.285567 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379479 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428892 4.962751 4.917599 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827504 8.709908 8.492804 5.178801 5.218628 37 H 9.080962 8.294882 9.184165 5.563705 6.814665 38 H 10.967069 9.010700 10.799618 6.946758 8.936829 39 H 9.377416 7.290287 9.403227 4.963148 8.061237 40 H 7.075573 6.407585 7.500504 2.706075 5.604042 41 H 3.371138 5.065903 4.067395 3.174848 4.530689 42 H 3.392059 7.756111 4.611532 6.933902 6.070354 43 H 2.137623 7.874471 3.951332 6.553312 4.571486 44 H 2.793323 5.162499 2.691726 3.639878 2.570027 45 H 4.094746 4.608419 3.796233 2.550678 3.053239 46 H 4.261330 7.302319 6.149642 2.621646 3.063677 47 H 4.435080 8.525010 6.747796 3.870365 2.518517 48 H 3.081857 7.766881 5.619698 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727339 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962479 2.478375 0.000000 41 H 8.188148 8.735937 9.997397 7.251290 5.383605 42 H 11.086560 12.184461 13.837492 11.501697 9.447793 43 H 9.711804 11.111825 13.067884 11.482256 9.190500 44 H 5.969976 7.012829 8.966420 8.252766 6.073726 45 H 4.768275 5.425309 7.242679 6.626266 4.572207 46 H 5.815618 6.862954 8.427187 6.311193 3.969910 47 H 5.433511 7.012989 8.901671 7.516321 5.117770 48 H 6.732511 8.112566 9.909020 8.020439 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950428 4.504918 0.000000 45 H 4.540653 7.163325 6.065253 1.773537 0.000000 46 H 3.524342 6.457590 6.095050 4.759626 4.398000 47 H 4.917462 6.927963 6.017022 4.916231 4.842944 48 H 3.562377 5.190800 4.589621 4.422168 4.743906 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737925 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9944906246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9400963555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000011 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000011 -0.000008 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3139 1605. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000201 -0.000003099 -0.000001979 2 9 -0.000000463 -0.000001513 -0.000000893 3 9 0.000002285 0.000002951 0.000001408 4 8 0.000000679 0.000000829 0.000000434 5 7 -0.000002102 0.000000799 0.000000859 6 7 -0.000002231 0.000001329 0.000001628 7 7 -0.000002950 0.000002228 0.000002179 8 7 0.000000451 -0.000000959 -0.000000780 9 7 0.000000067 0.000001712 0.000001149 10 6 -0.000002787 0.000002388 0.000002114 11 6 -0.000002366 0.000001340 0.000001345 12 6 -0.000001510 -0.000000336 0.000000083 13 6 0.000000120 -0.000000124 -0.000000083 14 6 0.000000789 -0.000001245 -0.000001027 15 6 0.000002393 -0.000001073 -0.000001274 16 6 0.000000336 -0.000001670 -0.000001250 17 6 -0.000000412 -0.000002798 -0.000001750 18 6 -0.000000037 -0.000001537 -0.000000850 19 6 -0.000000096 0.000001189 0.000000693 20 6 -0.000000046 -0.000000847 -0.000000588 21 6 -0.000000766 -0.000001293 -0.000000670 22 6 -0.000000786 -0.000000678 -0.000000233 23 6 0.000000022 0.000000473 0.000000325 24 6 0.000000763 0.000000965 0.000000471 25 6 0.000000721 0.000000256 0.000000037 26 6 0.000000596 0.000000302 0.000000058 27 6 0.000001269 0.000001439 0.000000646 28 6 0.000001535 0.000001863 0.000000838 29 6 0.000001255 0.000001136 0.000000464 30 6 0.000000540 -0.000000015 -0.000000126 31 6 0.000000183 -0.000000393 -0.000000341 32 1 -0.000003102 0.000003075 0.000002764 33 1 -0.000002275 0.000000822 0.000001131 34 1 0.000000538 0.000000460 0.000000135 35 1 0.000000389 -0.000002009 -0.000001401 36 1 -0.000000778 -0.000003392 -0.000002052 37 1 -0.000001410 -0.000002171 -0.000001087 38 1 -0.000001374 -0.000001003 -0.000000352 39 1 0.000001344 0.000001837 0.000000890 40 1 0.000001342 0.000000656 0.000000110 41 1 0.000001542 0.000002033 0.000000977 42 1 0.000001504 0.000001472 0.000000616 43 1 0.000000240 -0.000000606 -0.000000448 44 1 -0.000001882 -0.000001043 -0.000000194 45 1 -0.000001732 -0.000000674 -0.000000008 46 1 0.000002831 -0.000000363 -0.000000883 47 1 0.000002847 -0.000001876 -0.000001904 48 1 0.000002723 -0.000000838 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000027 Search for a local minimum. Step number 107 out of a maximum of 270 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 8 9 10 11 12 13 14 15 16 107 DE= -2.59D-11 DEPred=-2.23D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00260 0.00296 0.00357 0.00485 0.00714 Eigenvalues --- 0.00879 0.00980 0.01503 0.01604 0.01654 Eigenvalues --- 0.01826 0.01916 0.02049 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02176 0.02179 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02234 Eigenvalues --- 0.02236 0.02243 0.02283 0.02323 0.02471 Eigenvalues --- 0.02496 0.02595 0.03262 0.03596 0.04591 Eigenvalues --- 0.04797 0.04875 0.05155 0.05527 0.05551 Eigenvalues --- 0.05642 0.06057 0.06662 0.06678 0.07156 Eigenvalues --- 0.07661 0.08464 0.08488 0.09444 0.12554 Eigenvalues --- 0.15030 0.15652 0.15816 0.15899 0.15983 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16035 0.16091 0.16126 0.16997 0.18091 Eigenvalues --- 0.19306 0.20154 0.20955 0.22005 0.22167 Eigenvalues --- 0.22727 0.22990 0.23482 0.23693 0.23990 Eigenvalues --- 0.24466 0.24735 0.24947 0.24956 0.25041 Eigenvalues --- 0.25129 0.25685 0.25778 0.25935 0.27543 Eigenvalues --- 0.28625 0.29547 0.30208 0.30427 0.30866 Eigenvalues --- 0.32641 0.33603 0.34395 0.34476 0.34552 Eigenvalues --- 0.34670 0.34746 0.35005 0.35165 0.35306 Eigenvalues --- 0.35362 0.35391 0.35401 0.35434 0.35481 Eigenvalues --- 0.35792 0.35924 0.36089 0.36641 0.37365 Eigenvalues --- 0.40294 0.41292 0.42061 0.42310 0.42618 Eigenvalues --- 0.43135 0.43895 0.45376 0.46063 0.46507 Eigenvalues --- 0.46728 0.46956 0.47122 0.47284 0.47577 Eigenvalues --- 0.48019 0.48170 0.49198 0.49760 0.52143 Eigenvalues --- 0.52933 0.54098 0.54553 0.56024 0.59404 Eigenvalues --- 0.64013 0.67626 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.19942056D-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= 2.60046139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000723 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.405455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995905 7.980911 6.702273 2 9 0 -2.021072 10.794848 2.824870 3 9 0 2.456004 9.486251 0.047736 4 8 0 1.048791 8.394539 4.499218 5 7 0 1.085108 11.153081 5.099839 6 7 0 2.101566 10.866824 5.939405 7 7 0 2.715598 12.471334 4.466378 8 7 0 -0.528667 7.361635 6.475025 9 7 0 3.815384 4.272235 11.916709 10 6 0 3.051860 11.684268 5.520914 11 6 0 1.469564 12.101888 4.227248 12 6 0 -0.145205 10.402451 5.142133 13 6 0 -0.085431 9.167045 4.200852 14 6 0 -1.387754 8.319434 4.369446 15 6 0 -1.374613 7.097053 3.444432 16 6 0 -1.518755 7.871975 5.797058 17 6 0 -2.201513 7.295691 8.059298 18 6 0 -0.887685 7.036533 7.763089 19 6 0 3.017357 4.743799 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421220 10.051809 22 6 0 0.857900 5.858343 10.892276 23 6 0 2.035990 5.322354 10.351026 24 6 0 2.253840 5.357314 8.966501 25 6 0 1.297088 5.919452 8.134984 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199053 9.328125 2.028194 28 6 0 1.343975 9.807274 0.734077 29 6 0 0.385403 10.606023 0.126389 30 6 0 -0.757882 10.929725 0.851249 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021023 11.717459 5.999906 33 1 0 0.817799 12.487740 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243730 8.952911 4.122441 36 1 0 -2.739546 7.102796 8.976855 37 1 0 -0.985793 6.855629 10.483152 38 1 0 0.698121 5.838338 11.965390 39 1 0 3.166896 4.942140 8.552157 40 1 0 1.457180 5.942068 7.062405 41 1 0 1.969916 8.712423 2.474867 42 1 0 0.533518 10.963861 -0.886767 43 1 0 -1.539960 11.550720 0.427231 44 1 0 -0.972775 11.058200 4.869082 45 1 0 -0.281767 10.076400 6.174460 46 1 0 -0.494566 6.482808 3.647961 47 1 0 -2.270149 6.489640 3.598491 48 1 0 -1.344983 7.410120 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866804 5.493762 2.823405 0.000000 6 N 5.907171 5.167365 6.061631 3.048716 1.349074 7 N 7.601604 5.285943 5.338774 4.404495 2.190333 8 N 2.553900 5.228562 7.398128 2.731131 4.344016 9 N 9.345494 12.620231 13.034815 8.925615 10.063308 10 C 7.189292 5.813292 5.928068 3.984779 2.080283 11 C 6.561145 3.982406 5.028214 3.741049 1.345160 12 C 4.052701 3.007086 5.792978 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744772 3.804662 5.649729 2.944304 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298880 9.522402 4.944301 5.868538 18 C 2.542001 6.308367 8.758312 4.030753 5.284958 19 C 8.184973 11.505576 12.144594 7.892484 9.066163 20 C 3.980358 7.582252 9.429883 4.688937 5.977465 21 C 4.701046 8.665371 10.768237 6.001726 6.949242 22 C 6.075625 9.886385 11.546415 6.880401 7.851000 23 C 6.760273 10.151403 11.120802 6.682555 7.904209 24 C 6.290454 9.249934 9.830227 5.534754 7.064555 25 C 4.973134 7.935804 8.914523 4.405281 6.053752 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574696 28 C 7.601942 4.082922 1.345633 4.032274 4.575815 29 C 7.846446 3.620577 2.355305 4.944934 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591253 1.356130 4.072672 3.683523 3.629766 32 H 7.980751 6.887596 6.546442 4.704043 3.122217 33 H 6.737317 3.365104 4.828224 4.230258 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221683 35 H 2.857636 2.264067 6.243010 3.360719 4.108189 36 H 2.451637 7.210712 10.602064 6.005774 6.787050 37 H 4.427398 8.674015 11.298852 6.505017 7.192829 38 H 6.777672 10.747563 12.586814 7.899421 8.690917 39 H 7.115920 9.693865 9.668479 5.729899 7.404602 40 H 4.910860 7.321504 7.922402 3.570900 5.580750 41 H 6.562427 4.515194 2.593464 2.246668 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374231 44 H 4.113800 2.312376 6.121513 3.364315 2.072953 45 H 3.469324 3.842018 6.736498 2.721300 2.045092 46 H 4.222539 4.647730 5.539689 2.600252 5.139531 47 H 3.519101 4.381249 6.627523 3.931325 5.937970 48 H 4.645658 3.477944 4.927409 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414903 6.377221 0.000000 9 N 9.063881 11.132933 7.617552 0.000000 10 C 1.321517 1.358158 5.693475 9.819745 0.000000 11 C 2.203700 1.321466 5.613860 11.222038 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270287 4.339884 2.937316 9.935289 4.233388 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704325 16 C 4.700650 6.391757 1.303979 8.880388 5.958217 17 C 5.980253 7.992142 2.304926 7.760410 7.300748 18 C 5.189660 7.306778 1.376115 6.856585 6.492210 19 C 8.133347 10.263338 6.471872 1.163200 8.976770 20 C 5.554465 7.784812 2.454832 5.389838 6.772990 21 C 6.440152 8.698786 3.724342 4.831487 7.622083 22 C 7.152798 9.406108 4.867706 3.508834 8.222311 23 C 7.085750 9.284334 5.075384 2.592364 8.052075 24 C 6.288179 8.430517 4.238762 3.509921 7.248396 25 C 5.472133 7.641858 2.858100 4.832864 6.568537 26 C 3.967337 4.235140 4.396092 11.257937 4.550646 27 C 4.298802 4.257277 5.160079 11.410081 4.602542 28 C 5.365821 4.786297 6.515092 12.719897 5.417913 29 C 6.066662 5.267323 7.187959 13.816414 6.113387 30 C 5.836928 5.245071 6.664133 13.699684 6.073651 31 C 4.857156 4.749566 5.331944 12.486022 5.343213 32 H 2.100370 2.150389 6.316536 9.512214 1.081578 33 H 3.231201 2.149868 6.099338 12.167851 3.146228 34 H 3.226172 4.967933 1.880403 8.087028 4.335214 35 H 5.083898 6.090363 3.317868 10.925758 6.120401 36 H 6.843272 8.883929 3.348751 7.721524 8.153146 37 H 6.801993 9.024301 4.065721 5.637403 8.015123 38 H 7.972943 10.212836 5.828340 3.488893 9.013670 39 H 6.562262 8.578230 4.881150 3.491349 7.393102 40 H 5.092110 7.138227 2.510732 5.649224 6.155653 41 H 4.081887 4.318746 4.905997 10.595726 4.390998 42 H 7.004629 5.974120 8.264397 14.814773 6.922385 43 H 6.641723 5.939024 7.426100 14.617255 6.859173 44 H 3.260949 3.970291 4.054735 10.892421 4.124868 45 H 2.521963 4.199696 2.742490 9.135010 3.758381 46 H 5.586611 6.843786 2.960708 9.583032 6.568126 47 H 6.614493 7.835277 3.473843 10.542455 7.681383 48 H 6.030951 6.810604 4.158686 11.273440 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159675 4.731830 4.781984 3.914749 4.692569 18 C 6.611854 4.330137 4.227555 3.662337 4.346441 19 C 10.264097 8.881980 8.853050 8.890329 9.230017 20 C 7.309192 5.297182 5.226717 4.916640 5.465131 21 C 8.284071 6.321252 6.463224 6.130106 6.765054 22 C 9.153064 7.397248 7.524130 7.324428 7.873302 23 C 9.153337 7.595891 7.556899 7.515572 7.904607 24 C 8.280392 6.770127 6.534344 6.570257 6.832686 25 C 7.315918 5.579843 5.285415 5.210333 5.525034 26 C 3.187445 2.502642 1.520224 2.534738 3.002056 27 C 3.550038 3.557784 2.529089 3.631872 3.688790 28 C 4.181299 4.690720 3.804158 4.784550 4.699153 29 C 4.497784 5.047839 4.346676 5.135768 5.140033 30 C 4.211038 4.366357 3.844356 4.425841 4.668440 31 C 3.562085 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592409 7.549270 33 H 1.080677 2.849114 3.520941 4.803423 5.819478 34 H 4.344892 2.658618 1.921397 2.477938 3.055811 35 H 4.869866 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685369 5.840861 4.953359 5.698313 37 H 8.525746 6.466299 6.754302 6.299342 7.053584 38 H 9.985290 8.252221 8.484238 8.258637 8.859306 39 H 8.535090 7.239701 6.881956 7.045994 7.166436 40 H 6.780977 5.113717 4.579150 4.582309 4.737380 41 H 3.848332 3.800558 2.722160 3.875283 3.838665 42 H 5.322071 6.092905 5.430977 6.189674 6.111666 43 H 4.878642 5.049175 4.694441 5.099552 5.382007 44 H 2.732445 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716911 10.206270 6.707142 27 C 4.869414 7.215875 6.518810 10.425982 7.312502 28 C 6.129794 8.516888 7.878090 11.758721 8.697227 29 C 6.577030 8.976718 8.525326 12.815136 9.497482 30 C 5.864281 8.200380 7.933934 12.645334 9.045846 31 C 4.513290 6.828552 6.574300 11.409050 7.713493 32 H 6.746706 7.906521 7.008230 8.765041 7.076478 33 H 5.678325 7.567043 7.153444 11.179741 8.001362 34 H 2.419864 4.139244 3.115772 7.023865 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747126 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048281 9.605401 13.830652 10.570263 43 H 6.509120 8.763068 8.638179 13.544647 9.826013 44 H 3.363222 5.083674 4.955433 9.800544 6.064513 45 H 2.555790 3.869158 3.483054 8.044731 4.413089 46 H 2.756332 4.799411 4.170783 8.520712 5.052545 47 H 2.703542 4.533567 4.422010 9.434060 5.597924 48 H 3.435154 5.727331 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952579 7.852908 6.652484 27 C 8.630677 9.525110 9.274492 8.063500 6.994394 28 C 10.016986 10.909598 10.633865 9.402276 8.360070 29 C 10.782020 11.775739 11.626900 10.449286 9.323771 30 C 10.267609 11.364501 11.379547 10.294637 9.076262 31 C 8.911619 10.034999 10.112536 9.078766 7.825617 32 H 7.833491 8.262559 7.985610 7.237062 6.752427 33 H 9.006934 9.962055 10.018104 9.125033 8.078436 34 H 5.034713 5.924448 5.771272 4.663893 3.474750 35 H 6.797648 8.063939 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575011 7.312912 6.347465 42 H 11.860693 12.842017 12.663808 11.466463 10.364415 43 H 11.002200 12.151956 12.249966 11.210278 9.958387 44 H 7.010178 8.165093 8.485535 7.726577 6.498086 45 H 5.332089 6.430290 6.739188 6.041074 4.859697 46 H 6.416949 7.395892 7.258199 6.091580 4.864235 47 H 6.812172 7.961315 8.093339 7.110849 5.799144 48 H 7.819359 8.911867 8.890884 7.766395 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518651 5.426502 6.208410 6.996515 7.068742 33 H 3.021518 3.488314 3.856538 3.849273 3.420098 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100761 36 H 7.271933 8.291474 9.588155 10.018415 9.197709 37 H 8.273018 9.075964 10.449138 11.099918 10.460581 38 H 9.977484 10.544070 11.929458 12.766775 12.311226 39 H 8.079424 8.103788 9.386956 10.526625 10.514706 40 H 5.843048 6.072503 7.416223 8.426714 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465901 5.684473 6.107764 5.412155 46 H 3.330319 3.686166 4.787799 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665378 3.207378 3.967861 4.285571 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379467 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962753 4.917609 0.000000 35 H 2.820978 7.100333 4.723512 3.483238 0.000000 36 H 7.827502 8.709916 8.492795 5.178800 5.218629 37 H 9.080956 8.294884 9.184152 5.563701 6.814664 38 H 10.967063 9.010701 10.799607 6.946755 8.936828 39 H 9.377417 7.290300 9.403240 4.963149 8.061237 40 H 7.075576 6.407600 7.500519 2.706080 5.604043 41 H 3.371138 5.065884 4.067410 3.174848 4.530689 42 H 3.392059 7.756086 4.611536 6.933902 6.070354 43 H 2.137623 7.874455 3.951328 6.553312 4.571485 44 H 2.793326 5.162500 2.691722 3.639877 2.570027 45 H 4.094748 4.608421 3.796231 2.550676 3.053245 46 H 4.261333 7.302313 6.149651 2.621640 3.063677 47 H 4.435082 8.525006 6.747800 3.870361 2.518516 48 H 3.081860 7.766871 5.619705 3.722213 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735933 9.997392 7.251293 5.383611 42 H 11.086560 12.184455 13.837486 11.501700 9.447799 43 H 9.711802 11.111819 13.067877 11.482258 9.190504 44 H 5.969966 7.012814 8.966406 8.252764 6.073727 45 H 4.768272 5.425297 7.242666 6.626262 4.572208 46 H 5.815620 6.862955 8.427187 6.311189 3.969905 47 H 5.433516 7.012994 8.901676 7.516318 5.117766 48 H 6.732513 8.112566 9.909020 8.020436 5.636341 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540649 7.163324 6.065254 1.773537 0.000000 46 H 3.524345 6.457597 6.095054 4.759626 4.397999 47 H 4.917464 6.927968 6.017025 4.916230 4.842946 48 H 3.562377 5.190806 4.589626 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328932 0.0737925 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948157421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404214518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2293 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3028 2459. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000003150 -0.000002021 2 9 -0.000000471 -0.000001520 -0.000000867 3 9 0.000002251 0.000002944 0.000001408 4 8 0.000000695 0.000000765 0.000000404 5 7 -0.000002145 0.000000838 0.000000926 6 7 -0.000002297 0.000001470 0.000001497 7 7 -0.000002904 0.000002296 0.000002138 8 7 0.000000454 -0.000000900 -0.000000756 9 7 0.000000040 0.000001696 0.000001145 10 6 -0.000002765 0.000002317 0.000002242 11 6 -0.000002371 0.000001163 0.000001361 12 6 -0.000001443 -0.000000341 0.000000144 13 6 0.000000071 -0.000000114 -0.000000138 14 6 0.000000835 -0.000001246 -0.000001034 15 6 0.000002405 -0.000001107 -0.000001283 16 6 0.000000382 -0.000001710 -0.000001155 17 6 -0.000000372 -0.000002719 -0.000001708 18 6 -0.000000034 -0.000001568 -0.000000999 19 6 -0.000000127 0.000001237 0.000000650 20 6 -0.000000017 -0.000000832 -0.000000607 21 6 -0.000000780 -0.000001327 -0.000000642 22 6 -0.000000729 -0.000000670 -0.000000270 23 6 0.000000052 0.000000450 0.000000348 24 6 0.000000751 0.000000957 0.000000536 25 6 0.000000751 0.000000300 0.000000035 26 6 0.000000570 0.000000290 0.000000068 27 6 0.000001244 0.000001452 0.000000685 28 6 0.000001589 0.000001857 0.000000835 29 6 0.000001245 0.000001122 0.000000451 30 6 0.000000523 -0.000000000 -0.000000125 31 6 0.000000223 -0.000000388 -0.000000304 32 1 -0.000003076 0.000003109 0.000002775 33 1 -0.000002296 0.000000827 0.000001092 34 1 0.000000594 0.000000466 0.000000194 35 1 0.000000384 -0.000001971 -0.000001379 36 1 -0.000000795 -0.000003398 -0.000002047 37 1 -0.000001439 -0.000002192 -0.000001094 38 1 -0.000001395 -0.000001025 -0.000000360 39 1 0.000001337 0.000001851 0.000000880 40 1 0.000001335 0.000000649 0.000000114 41 1 0.000001542 0.000002033 0.000000970 42 1 0.000001501 0.000001469 0.000000609 43 1 0.000000242 -0.000000604 -0.000000456 44 1 -0.000001865 -0.000001002 -0.000000236 45 1 -0.000001769 -0.000000703 -0.000000048 46 1 0.000002800 -0.000000347 -0.000000893 47 1 0.000002829 -0.000001886 -0.000001901 48 1 0.000002720 -0.000000834 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000027 Search for a local minimum. Step number 108 out of a maximum of 270 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 9 10 11 12 13 14 15 16 108 DE= 2.14D-11 DEPred=-2.41D-12 R=-8.89D+00 Trust test=-8.89D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00268 0.00304 0.00312 0.00455 0.00730 Eigenvalues --- 0.00875 0.00979 0.01510 0.01603 0.01654 Eigenvalues --- 0.01826 0.01916 0.02050 0.02066 0.02125 Eigenvalues --- 0.02140 0.02157 0.02177 0.02180 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02234 Eigenvalues --- 0.02237 0.02243 0.02282 0.02323 0.02472 Eigenvalues --- 0.02498 0.02586 0.03261 0.03600 0.04591 Eigenvalues --- 0.04800 0.04863 0.05145 0.05535 0.05562 Eigenvalues --- 0.05643 0.06054 0.06654 0.06684 0.07229 Eigenvalues --- 0.07671 0.08455 0.08478 0.09446 0.12579 Eigenvalues --- 0.15201 0.15668 0.15814 0.15900 0.15984 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16129 0.17093 0.18084 Eigenvalues --- 0.19365 0.20222 0.20934 0.22010 0.22164 Eigenvalues --- 0.22765 0.22998 0.23482 0.23693 0.24020 Eigenvalues --- 0.24473 0.24749 0.24956 0.24967 0.25041 Eigenvalues --- 0.25127 0.25708 0.25761 0.25935 0.27497 Eigenvalues --- 0.28663 0.29588 0.30217 0.30455 0.30895 Eigenvalues --- 0.32670 0.33624 0.34398 0.34482 0.34548 Eigenvalues --- 0.34673 0.34735 0.35010 0.35174 0.35308 Eigenvalues --- 0.35362 0.35391 0.35406 0.35435 0.35483 Eigenvalues --- 0.35791 0.35924 0.36087 0.36633 0.37369 Eigenvalues --- 0.40324 0.41299 0.42074 0.42308 0.42605 Eigenvalues --- 0.43166 0.43842 0.45375 0.46172 0.46494 Eigenvalues --- 0.46764 0.46983 0.47133 0.47304 0.47605 Eigenvalues --- 0.48024 0.48192 0.49232 0.49838 0.52197 Eigenvalues --- 0.52974 0.54111 0.54549 0.56050 0.59445 Eigenvalues --- 0.63992 0.67618 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.39441604D-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= 2.68207780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001564 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 -0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 -0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01485 D29 -3.13823 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3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.387391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455994 9.486237 0.047729 4 8 0 1.048790 8.394543 4.499218 5 7 0 1.085113 11.153082 5.099840 6 7 0 2.101561 10.866828 5.939419 7 7 0 2.715615 12.471318 4.466380 8 7 0 -0.528666 7.361642 6.475027 9 7 0 3.815387 4.272239 11.916708 10 6 0 3.051864 11.684262 5.520928 11 6 0 1.469583 12.101875 4.227241 12 6 0 -0.145204 10.402457 5.142131 13 6 0 -0.085432 9.167048 4.200851 14 6 0 -1.387756 8.319439 4.369448 15 6 0 -1.374618 7.097058 3.444435 16 6 0 -1.518755 7.871980 5.797060 17 6 0 -2.201514 7.295687 8.059297 18 6 0 -0.887685 7.036535 7.763089 19 6 0 3.017360 4.743803 11.213988 20 6 0 0.112755 6.453841 8.663789 21 6 0 -0.089403 6.421198 10.051807 22 6 0 0.857890 5.858322 10.892273 23 6 0 2.035993 5.322357 10.351026 24 6 0 2.253853 5.357341 8.966503 25 6 0 1.297101 5.919479 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328121 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606015 0.126384 30 6 0 -0.757885 10.929723 0.851247 31 6 0 -0.900402 10.449181 2.143915 32 1 0 4.021022 11.717454 5.999930 33 1 0 0.817827 12.487722 3.456398 34 1 0 0.858016 7.949092 5.349004 35 1 0 -2.243731 8.952918 4.122445 36 1 0 -2.739549 7.102789 8.976852 37 1 0 -0.985814 6.855587 10.483150 38 1 0 0.698102 5.838298 11.965386 39 1 0 3.166919 4.942186 8.552160 40 1 0 1.457202 5.942111 7.062409 41 1 0 1.969910 8.712417 2.474864 42 1 0 0.533510 10.963850 -0.886774 43 1 0 -1.539963 11.550719 0.427229 44 1 0 -0.972771 11.058209 4.869077 45 1 0 -0.281770 10.076407 6.174458 46 1 0 -0.494572 6.482812 3.647960 47 1 0 -2.270155 6.489647 3.598496 48 1 0 -1.344992 7.410126 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733395 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866807 5.493770 2.823402 0.000000 6 N 5.907170 5.167368 6.061656 3.048721 1.349074 7 N 7.601611 5.285952 5.338781 4.404484 2.190333 8 N 2.553900 5.228562 7.398126 2.731130 4.344012 9 N 9.345495 12.620232 13.034815 8.925615 10.063304 10 C 7.189293 5.813299 5.928093 3.984777 2.080283 11 C 6.561155 3.982414 5.028210 3.741036 1.345160 12 C 4.052709 3.007083 5.792980 2.422948 1.441841 13 C 4.016827 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900261 2.441155 3.831198 15 C 3.744767 3.804662 5.649723 2.944307 5.024139 16 C 1.735872 4.198740 7.173511 2.923996 4.246395 17 C 1.715255 6.298884 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758311 4.030753 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066159 20 C 3.980358 7.582254 9.429882 4.688937 5.977464 21 C 4.701046 8.665380 10.768244 6.001734 6.949258 22 C 6.075625 9.886393 11.546421 6.880408 7.851013 23 C 6.760274 10.151404 11.120801 6.682555 7.904206 24 C 6.290455 9.249929 9.830218 5.534746 7.064535 25 C 4.973135 7.935798 8.914513 4.405271 6.053731 26 C 5.253766 2.376527 3.627470 2.356603 2.962342 27 C 6.423370 3.627006 2.350987 2.645775 3.574702 28 C 7.601941 4.082922 1.345633 4.032275 4.575823 29 C 7.846446 3.620577 2.355305 4.944935 5.052143 30 C 6.923783 2.347130 3.613629 4.795718 4.636494 31 C 5.591256 1.356130 4.072672 3.683523 3.629771 32 H 7.980749 6.887604 6.546475 4.704045 3.122217 33 H 6.737333 3.365112 4.828202 4.230240 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221677 35 H 2.857636 2.264068 6.243008 3.360719 4.108189 36 H 2.451636 7.210716 10.602063 6.005776 6.787057 37 H 4.427398 8.674032 11.298866 6.505032 7.192859 38 H 6.777672 10.747575 12.586826 7.899432 8.690939 39 H 7.115921 9.693854 9.668462 5.729885 7.404570 40 H 4.910862 7.321491 7.922383 3.570878 5.580712 41 H 6.562426 4.515194 2.593464 2.246669 3.691911 42 H 8.885289 4.508963 2.598573 5.989638 6.014949 43 H 7.364748 2.559586 4.513732 5.765777 5.374238 44 H 4.113815 2.312374 6.121513 3.364315 2.072954 45 H 3.469329 3.842014 6.736502 2.721302 2.045092 46 H 4.222534 4.647728 5.539681 2.600254 5.139530 47 H 3.519092 4.381249 6.627517 3.931326 5.937969 48 H 4.645653 3.477942 4.927404 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063873 11.132915 7.617552 0.000000 10 C 1.321517 1.358158 5.693465 9.819728 0.000000 11 C 2.203699 1.321466 5.613853 11.222028 2.086058 12 C 2.428840 3.594595 3.342187 9.957949 3.465220 13 C 3.270292 4.339881 2.937316 9.935291 4.233390 14 C 4.596666 5.838249 2.467565 10.020662 5.688423 15 C 5.702626 6.830597 3.157552 10.329336 6.704327 16 C 4.700646 6.391754 1.303979 8.880389 5.958213 17 C 5.980250 7.992145 2.304925 7.760410 7.300746 18 C 5.189654 7.306773 1.376115 6.856586 6.492203 19 C 8.133339 10.263321 6.471872 1.163200 8.976753 20 C 5.554457 7.784803 2.454832 5.389838 6.772979 21 C 6.440161 8.698797 3.724344 4.831487 7.622090 22 C 7.152805 9.406114 4.867707 3.508833 8.222314 23 C 7.085741 9.284319 5.075384 2.592364 8.052060 24 C 6.288154 8.430481 4.238761 3.509921 7.248361 25 C 5.472106 7.641823 2.858099 4.832864 6.568502 26 C 3.967349 4.235143 4.396091 11.257937 4.550656 27 C 4.298821 4.257280 5.160077 11.410081 4.602559 28 C 5.365842 4.786305 6.515090 12.719897 5.417935 29 C 6.066681 5.267337 7.187958 13.816414 6.113409 30 C 5.836942 5.245084 6.664132 13.699685 6.073668 31 C 4.857167 4.749575 5.331943 12.486023 5.343225 32 H 2.100370 2.150389 6.316524 9.512192 1.081578 33 H 3.231201 2.149868 6.099333 12.167842 3.146228 34 H 3.226171 4.967920 1.880402 8.087028 4.335207 35 H 5.083897 6.090365 3.317868 10.925759 6.120402 36 H 6.843270 8.883935 3.348751 7.721525 8.153145 37 H 6.802017 9.024331 4.065725 5.637402 8.015148 38 H 7.972960 10.212855 5.828342 3.488893 9.013685 39 H 6.562225 8.578176 4.881147 3.491350 7.393051 40 H 5.092067 7.138174 2.510729 5.649224 6.155600 41 H 4.081907 4.318744 4.905995 10.595726 4.391013 42 H 7.004649 5.974136 8.264396 14.814774 6.922409 43 H 6.641736 5.939040 7.426099 14.617256 6.859190 44 H 3.260947 3.970294 4.054739 10.892426 4.124868 45 H 2.521959 4.199696 2.742490 9.135016 3.758379 46 H 5.586617 6.843779 2.960711 9.583035 6.568127 47 H 6.614495 7.835274 3.473844 10.542456 7.681384 48 H 6.030959 6.810603 4.158688 11.273443 6.881582 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159682 4.731838 4.781987 3.914749 4.692565 18 C 6.611853 4.330142 4.227557 3.662338 4.346441 19 C 10.264087 8.881983 8.853051 8.890329 9.230019 20 C 7.309188 5.297187 5.226718 4.916640 5.465132 21 C 8.284087 6.321270 6.463233 6.130109 6.765052 22 C 9.153075 7.397263 7.524138 7.324430 7.873301 23 C 9.153328 7.595895 7.556900 7.515573 7.904608 24 C 8.280364 6.770118 6.534338 6.570256 6.832691 25 C 7.315891 5.579832 5.285407 5.210331 5.525039 26 C 3.187442 2.502642 1.520224 2.534737 3.002054 27 C 3.550032 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784547 4.699148 29 C 4.497787 5.047840 4.346676 5.135766 5.140028 30 C 4.211044 4.366358 3.844355 4.425840 4.668437 31 C 3.562089 3.092217 2.557153 3.118703 3.626701 32 H 3.130502 4.452243 5.157928 6.592409 7.549274 33 H 1.080677 2.849115 3.520932 4.803420 5.819469 34 H 4.344879 2.658617 1.921397 2.477939 3.055815 35 H 4.869868 2.746769 2.170312 1.093160 2.158535 36 H 8.078766 5.685378 5.840864 4.953358 5.698308 37 H 8.525779 6.466328 6.754318 6.299347 7.053580 38 H 9.985312 8.252243 8.484250 8.258640 8.859303 39 H 8.535047 7.239684 6.881943 7.045991 7.166442 40 H 6.780931 5.113694 4.579133 4.582305 4.737388 41 H 3.848322 3.800560 2.722160 3.875281 3.838662 42 H 5.322075 6.092906 5.430977 6.189672 6.111661 43 H 4.878651 5.049174 4.694441 5.099551 5.382003 44 H 2.732450 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980580 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712569 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531849 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206271 6.707143 27 C 4.869412 7.215875 6.518810 10.425982 7.312502 28 C 6.129792 8.516888 7.878090 11.758721 8.697226 29 C 6.577029 8.976719 8.525326 12.815137 9.497482 30 C 5.864280 8.200382 7.933935 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746700 7.906515 7.008219 8.765019 7.076463 33 H 5.678326 7.567056 7.153447 11.179733 8.001360 34 H 2.419864 4.139245 3.115772 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240173 9.655017 6.844924 42 H 7.644938 10.048281 9.605401 13.830652 10.570263 43 H 6.509121 8.763071 8.638181 13.544647 9.826014 44 H 3.363228 5.083688 4.955442 9.800549 6.064520 45 H 2.555790 3.869166 3.483060 8.044737 4.413095 46 H 2.756332 4.799407 4.170783 8.520715 5.052546 47 H 2.703541 4.533559 4.422008 9.434061 5.597922 48 H 3.435153 5.727328 5.397951 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001905 8.952580 7.852901 6.652476 27 C 8.630685 9.525117 9.274492 8.063491 6.994385 28 C 10.016994 10.909605 10.633865 9.402268 8.360061 29 C 10.782029 11.775747 11.626900 10.449278 9.323763 30 C 10.267618 11.364509 11.379548 10.294630 9.076254 31 C 8.911628 10.035007 10.112537 9.078760 7.825610 32 H 7.833494 8.262558 7.985590 7.237022 6.752388 33 H 9.006952 9.962068 10.018097 9.125008 8.078411 34 H 5.034721 5.924454 5.771272 4.663886 3.474741 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939961 4.261351 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312903 6.347454 42 H 11.860702 12.842025 12.663808 11.466455 10.364406 43 H 11.002209 12.151965 12.249967 11.210271 9.958380 44 H 7.010199 8.165111 8.485541 7.726571 6.498079 45 H 5.332110 6.430308 6.739194 6.041067 4.859688 46 H 6.416947 7.395892 7.258202 6.091586 4.864241 47 H 6.812165 7.961309 8.093339 7.110856 5.799152 48 H 7.819358 8.911867 8.890886 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518664 5.426524 6.208438 6.996542 7.068763 33 H 3.021505 3.488293 3.856519 3.849261 3.420095 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100760 36 H 7.271935 8.291475 9.588155 10.018416 9.197711 37 H 8.273034 9.075978 10.449153 11.099934 10.460598 38 H 9.977496 10.544082 11.929470 12.766788 12.311239 39 H 8.079410 8.103772 9.386940 10.526611 10.514693 40 H 5.843031 6.072484 7.416204 8.426696 8.268097 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954012 4.025624 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330316 3.686161 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680967 6.004332 5.435863 48 H 2.665376 3.207375 3.967856 4.285566 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379481 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428892 4.962747 4.917595 0.000000 35 H 2.820978 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709910 8.492812 5.178801 5.218628 37 H 9.080972 8.294903 9.184188 5.563714 6.814669 38 H 10.967076 9.010713 10.799632 6.946764 8.936832 39 H 9.377404 7.290242 9.403198 4.963137 8.061233 40 H 7.075561 6.407545 7.500476 2.706059 5.604039 41 H 3.371138 5.065905 4.067387 3.174848 4.530688 42 H 3.392059 7.756116 4.611526 6.933902 6.070353 43 H 2.137623 7.874474 3.951332 6.553312 4.571486 44 H 2.793324 5.162499 2.691730 3.639879 2.570029 45 H 4.094746 4.608418 3.796235 2.550678 3.053240 46 H 4.261330 7.302316 6.149637 2.621645 3.063677 47 H 4.435080 8.525008 6.747795 3.870364 2.518517 48 H 3.081857 7.766880 5.619695 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735947 9.997403 7.251277 5.383590 42 H 11.086561 12.184471 13.837499 11.501685 9.447782 43 H 9.711804 11.111836 13.067890 11.482245 9.190490 44 H 5.969981 7.012847 8.966431 8.252749 6.073708 45 H 4.768281 5.425329 7.242691 6.626248 4.572187 46 H 5.815615 6.862951 8.427184 6.311198 3.969917 47 H 5.433507 7.012982 8.901666 7.516329 5.117781 48 H 6.732509 8.112565 9.909019 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950429 4.504918 0.000000 45 H 4.540653 7.163325 6.065252 1.773537 0.000000 46 H 3.524339 6.457589 6.095050 4.759627 4.397999 47 H 4.917460 6.927963 6.017022 4.916232 4.842944 48 H 3.562375 5.190800 4.589622 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946898723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402955955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000214 -0.000003157 -0.000002018 2 9 -0.000000461 -0.000001516 -0.000000924 3 9 0.000002270 0.000002962 0.000001398 4 8 0.000000621 0.000000892 0.000000306 5 7 -0.000002068 0.000000661 0.000000945 6 7 -0.000002317 0.000001428 0.000001467 7 7 -0.000002815 0.000002295 0.000002187 8 7 0.000000411 -0.000001018 -0.000000677 9 7 -0.000000039 0.000001749 0.000001073 10 6 -0.000002806 0.000002349 0.000002165 11 6 -0.000002425 0.000001273 0.000001479 12 6 -0.000001471 -0.000000412 0.000000105 13 6 0.000000273 -0.000000076 -0.000000104 14 6 0.000000771 -0.000001330 -0.000000991 15 6 0.000002416 -0.000001036 -0.000001232 16 6 0.000000345 -0.000001649 -0.000001208 17 6 -0.000000463 -0.000002752 -0.000001696 18 6 -0.000000009 -0.000001491 -0.000001048 19 6 0.000000233 0.000001023 0.000000952 20 6 -0.000000025 -0.000000869 -0.000000461 21 6 -0.000000832 -0.000001257 -0.000000736 22 6 -0.000000835 -0.000000630 -0.000000209 23 6 -0.000000130 0.000000546 0.000000293 24 6 0.000000764 0.000000958 0.000000299 25 6 0.000000718 0.000000269 -0.000000015 26 6 0.000000560 0.000000324 0.000000087 27 6 0.000001293 0.000001459 0.000000623 28 6 0.000001562 0.000001831 0.000000885 29 6 0.000001236 0.000001147 0.000000442 30 6 0.000000568 -0.000000013 -0.000000149 31 6 0.000000181 -0.000000390 -0.000000283 32 1 -0.000003093 0.000003095 0.000002736 33 1 -0.000002332 0.000000840 0.000001066 34 1 0.000000527 0.000000465 0.000000211 35 1 0.000000383 -0.000001984 -0.000001394 36 1 -0.000000734 -0.000003407 -0.000002041 37 1 -0.000001403 -0.000002155 -0.000001104 38 1 -0.000001364 -0.000001003 -0.000000308 39 1 0.000001373 0.000001806 0.000000895 40 1 0.000001321 0.000000647 0.000000118 41 1 0.000001537 0.000002032 0.000000976 42 1 0.000001500 0.000001473 0.000000619 43 1 0.000000236 -0.000000603 -0.000000456 44 1 -0.000001866 -0.000001036 -0.000000248 45 1 -0.000001754 -0.000000648 -0.000000016 46 1 0.000002809 -0.000000358 -0.000000897 47 1 0.000002831 -0.000001895 -0.000001912 48 1 0.000002721 -0.000000840 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000037 Search for a local minimum. Step number 109 out of a maximum of 270 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 10 11 12 13 14 15 16 109 DE= 2.77D-11 DEPred=-5.39D-12 R=-5.15D+00 Trust test=-5.15D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00257 0.00300 0.00357 0.00493 0.00714 Eigenvalues --- 0.00881 0.00980 0.01506 0.01606 0.01655 Eigenvalues --- 0.01826 0.01917 0.02051 0.02066 0.02125 Eigenvalues --- 0.02140 0.02157 0.02176 0.02180 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02282 0.02323 0.02471 Eigenvalues --- 0.02496 0.02595 0.03261 0.03600 0.04591 Eigenvalues --- 0.04810 0.04870 0.05156 0.05534 0.05553 Eigenvalues --- 0.05643 0.06058 0.06659 0.06685 0.07152 Eigenvalues --- 0.07641 0.08458 0.08477 0.09438 0.12565 Eigenvalues --- 0.15164 0.15641 0.15811 0.15898 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16036 0.16094 0.16134 0.17076 0.18097 Eigenvalues --- 0.19349 0.20212 0.20984 0.21999 0.22149 Eigenvalues --- 0.22746 0.22999 0.23480 0.23694 0.24012 Eigenvalues --- 0.24463 0.24743 0.24956 0.24971 0.25041 Eigenvalues --- 0.25124 0.25723 0.25762 0.25938 0.27475 Eigenvalues --- 0.28687 0.29574 0.30218 0.30437 0.30868 Eigenvalues --- 0.32633 0.33610 0.34386 0.34480 0.34540 Eigenvalues --- 0.34672 0.34713 0.35006 0.35166 0.35307 Eigenvalues --- 0.35362 0.35391 0.35400 0.35435 0.35481 Eigenvalues --- 0.35787 0.35924 0.36083 0.36613 0.37372 Eigenvalues --- 0.40337 0.41285 0.42059 0.42311 0.42594 Eigenvalues --- 0.43138 0.43838 0.45377 0.46107 0.46502 Eigenvalues --- 0.46763 0.46982 0.47114 0.47310 0.47594 Eigenvalues --- 0.48032 0.48188 0.49221 0.49815 0.52194 Eigenvalues --- 0.52959 0.54116 0.54528 0.56034 0.59412 Eigenvalues --- 0.63969 0.67563 1.26123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.67748601D-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= 2.57468731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 -0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.668604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021073 10.794847 2.824870 3 9 0 2.456005 9.486254 0.047737 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085108 11.153079 5.099840 6 7 0 2.101565 10.866820 5.939407 7 7 0 2.715599 12.471331 4.466381 8 7 0 -0.528668 7.361634 6.475024 9 7 0 3.815386 4.272241 11.916710 10 6 0 3.051860 11.684263 5.520917 11 6 0 1.469566 12.101885 4.227250 12 6 0 -0.145205 10.402450 5.142134 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387755 8.319432 4.369445 15 6 0 -1.374613 7.097052 3.444431 16 6 0 -1.518756 7.871973 5.797057 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017359 4.743804 11.213989 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089391 6.421226 10.051808 22 6 0 0.857902 5.858350 10.892276 23 6 0 2.035991 5.322357 10.351026 24 6 0 2.253839 5.357312 8.966501 25 6 0 1.297087 5.919449 8.134983 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021023 11.717454 5.999910 33 1 0 0.817802 12.487739 3.456417 34 1 0 0.858016 7.949085 5.349002 35 1 0 -2.243731 8.952910 4.122441 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985790 6.855638 10.483152 38 1 0 0.698126 5.838349 11.965390 39 1 0 3.166894 4.942135 8.552156 40 1 0 1.457177 5.942060 7.062403 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539960 11.550722 0.427233 44 1 0 -0.972775 11.058199 4.869082 45 1 0 -0.281769 10.076398 6.174460 46 1 0 -0.494567 6.482807 3.647959 47 1 0 -2.270150 6.489640 3.598488 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866805 5.493761 2.823405 0.000000 6 N 5.907171 5.167366 6.061631 3.048715 1.349074 7 N 7.601605 5.285945 5.338772 4.404494 2.190333 8 N 2.553900 5.228561 7.398128 2.731131 4.344014 9 N 9.345494 12.620229 13.034813 8.925614 10.063302 10 C 7.189293 5.813294 5.928067 3.984778 2.080283 11 C 6.561146 3.982409 5.028212 3.741048 1.345160 12 C 4.052702 3.007086 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900264 2.441154 3.831199 15 C 3.744772 3.804662 5.649730 2.944304 5.024138 16 C 1.735872 4.198739 7.173514 2.923996 4.246396 17 C 1.715255 6.298880 9.522402 4.944301 5.868537 18 C 2.542001 6.308367 8.758312 4.030752 5.284956 19 C 8.184973 11.505574 12.144593 7.892483 9.066158 20 C 3.980358 7.582251 9.429883 4.688936 5.977462 21 C 4.701046 8.665368 10.768234 6.001723 6.949235 22 C 6.075625 9.886382 11.546412 6.880399 7.850993 23 C 6.760273 10.151401 11.120801 6.682554 7.904204 24 C 6.290453 9.249934 9.830228 5.534754 7.064553 25 C 4.973134 7.935805 8.914524 4.405282 6.053752 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574695 28 C 7.601942 4.082922 1.345633 4.032274 4.575814 29 C 7.846446 3.620577 2.355305 4.944934 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980751 6.887598 6.546441 4.704042 3.122217 33 H 6.737319 3.365107 4.828221 4.230257 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857636 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787049 37 H 4.427398 8.674011 11.298848 6.505013 7.192820 38 H 6.777672 10.747559 12.586811 7.899418 8.690908 39 H 7.115920 9.693867 9.668481 5.729901 7.404603 40 H 4.910859 7.321506 7.922406 3.570903 5.580753 41 H 6.562427 4.515194 2.593464 2.246668 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113803 2.312377 6.121512 3.364315 2.072953 45 H 3.469324 3.842018 6.736498 2.721301 2.045092 46 H 4.222538 4.647730 5.539690 2.600252 5.139531 47 H 3.519101 4.381248 6.627524 3.931325 5.937970 48 H 4.645658 3.477944 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414900 6.377218 0.000000 9 N 9.063873 11.132924 7.617552 0.000000 10 C 1.321517 1.358158 5.693472 9.819736 0.000000 11 C 2.203699 1.321466 5.613859 11.222032 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270287 4.339884 2.937316 9.935288 4.233388 14 C 4.596665 5.838251 2.467564 10.020661 5.688424 15 C 5.702620 6.830600 3.157550 10.329335 6.704325 16 C 4.700649 6.391756 1.303979 8.880388 5.958216 17 C 5.980251 7.992141 2.304926 7.760409 7.300747 18 C 5.189657 7.306775 1.376115 6.856585 6.492207 19 C 8.133340 10.263330 6.471872 1.163200 8.976761 20 C 5.554460 7.784808 2.454832 5.389838 6.772985 21 C 6.440143 8.698778 3.724341 4.831488 7.622073 22 C 7.152789 9.406098 4.867705 3.508834 8.222300 23 C 7.085743 9.284327 5.075383 2.592365 8.052067 24 C 6.288177 8.430514 4.238762 3.509921 7.248393 25 C 5.472132 7.641857 2.858101 4.832864 6.568535 26 C 3.967337 4.235141 4.396091 11.257935 4.550646 27 C 4.298802 4.257276 5.160078 11.410079 4.602542 28 C 5.365820 4.786296 6.515091 12.719895 5.417913 29 C 6.066662 5.267323 7.187959 13.816412 6.113388 30 C 5.836928 5.245072 6.664132 13.699682 6.073652 31 C 4.857157 4.749567 5.331943 12.486021 5.343214 32 H 2.100370 2.150389 6.316533 9.512203 1.081578 33 H 3.231201 2.149868 6.099337 12.167845 3.146228 34 H 3.226170 4.967931 1.880403 8.087027 4.335212 35 H 5.083898 6.090364 3.317868 10.925758 6.120401 36 H 6.843271 8.883928 3.348751 7.721523 8.153145 37 H 6.801982 9.024290 4.065720 5.637403 8.015112 38 H 7.972932 10.212824 5.828339 3.488893 9.013657 39 H 6.562262 8.578229 4.881150 3.491349 7.393101 40 H 5.092114 7.138230 2.510734 5.649224 6.155655 41 H 4.081886 4.318744 4.905997 10.595724 4.390996 42 H 7.004629 5.974120 8.264397 14.814772 6.922385 43 H 6.641724 5.939026 7.426099 14.617253 6.859174 44 H 3.260949 3.970291 4.054735 10.892418 4.124868 45 H 2.521963 4.199696 2.742489 9.135007 3.758382 46 H 5.586610 6.843786 2.960709 9.583034 6.568125 47 H 6.614492 7.835277 3.473844 10.542458 7.681383 48 H 6.030950 6.810604 4.158687 11.273441 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611852 4.330136 4.227554 3.662337 4.346442 19 C 10.264090 8.881977 8.853048 8.890328 9.230018 20 C 7.309189 5.297180 5.226716 4.916640 5.465132 21 C 8.284064 6.321247 6.463221 6.130106 6.765055 22 C 9.153056 7.397243 7.524128 7.324427 7.873303 23 C 9.153331 7.595888 7.556897 7.515572 7.904608 24 C 8.280390 6.770126 6.534344 6.570258 6.832687 25 C 7.315918 5.579844 5.285416 5.210334 5.525035 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550037 3.557783 2.529089 3.631872 3.688791 28 C 4.181298 4.690719 3.804158 4.784550 4.699154 29 C 4.497783 5.047838 4.346676 5.135768 5.140034 30 C 4.211039 4.366357 3.844356 4.425841 4.668441 31 C 3.562086 3.092218 2.557153 3.118704 3.626704 32 H 3.130502 4.452244 5.157923 6.592408 7.549270 33 H 1.080677 2.849114 3.520941 4.803423 5.819478 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869867 2.746771 2.170312 1.093160 2.158534 36 H 8.078756 5.685369 5.840861 4.953359 5.698313 37 H 8.525737 6.466292 6.754298 6.299340 7.053585 38 H 9.985280 8.252215 8.484234 8.258636 8.859308 39 H 8.535090 7.239703 6.881957 7.045995 7.166437 40 H 6.780980 5.113721 4.579153 4.582310 4.737380 41 H 3.848330 3.800557 2.722160 3.875284 3.838666 42 H 5.322070 6.092904 5.430977 6.189674 6.111667 43 H 4.878643 5.049174 4.694441 5.099552 5.382007 44 H 2.732445 1.090612 2.193258 2.814727 4.228687 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717029 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716911 10.206269 6.707141 27 C 4.869414 7.215875 6.518810 10.425981 7.312501 28 C 6.129794 8.516888 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864281 8.200381 7.933934 12.645333 9.045846 31 C 4.513291 6.828552 6.574299 11.409048 7.713492 32 H 6.746704 7.906519 7.008227 8.765030 7.076472 33 H 5.678326 7.567044 7.153443 11.179736 8.001359 34 H 2.419864 4.139244 3.115771 7.023864 3.712005 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048281 9.605401 13.830650 10.570262 43 H 6.509121 8.763068 8.638179 13.544645 9.826012 44 H 3.363223 5.083675 4.955433 9.800541 6.064511 45 H 2.555790 3.869157 3.483053 8.044729 4.413087 46 H 2.756332 4.799411 4.170784 8.520714 5.052545 47 H 2.703542 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001894 8.952578 7.852909 6.652485 27 C 8.630675 9.525108 9.274491 8.063500 6.994395 28 C 10.016984 10.909595 10.633864 9.402277 8.360072 29 C 10.782018 11.775737 11.626899 10.449287 9.323772 30 C 10.267606 11.364498 11.379546 10.294637 9.076263 31 C 8.911616 10.034996 10.112535 9.078767 7.825618 32 H 7.833480 8.262547 7.985601 7.237058 6.752424 33 H 9.006928 9.962048 10.018099 9.125032 8.078436 34 H 5.034711 5.924446 5.771271 4.663894 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179264 8.957404 8.575010 7.312913 6.347466 42 H 11.860691 12.842014 12.663806 11.466464 10.364416 43 H 11.002197 12.151954 12.249965 11.210278 9.958388 44 H 7.010174 8.165089 8.485533 7.726577 6.498087 45 H 5.332084 6.430285 6.739185 6.041074 4.859698 46 H 6.416950 7.395894 7.258201 6.091581 4.864235 47 H 6.812175 7.961318 8.093341 7.110851 5.799145 48 H 7.819360 8.911868 8.890885 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518651 5.426502 6.208409 6.996515 7.068743 33 H 3.021518 3.488312 3.856536 3.849272 3.420098 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273014 9.075960 10.449134 11.099914 10.460577 38 H 9.977480 10.544067 11.929454 12.766772 12.311222 39 H 8.079425 8.103789 9.386958 10.526627 10.514708 40 H 5.843051 6.072507 7.416226 8.426717 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972484 4.902081 4.954012 4.025625 45 H 3.453068 4.465900 5.684472 6.107764 5.412155 46 H 3.330320 3.686168 4.787801 5.493335 5.259850 47 H 4.009940 4.749547 5.680973 6.004337 5.435867 48 H 2.665378 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379468 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962751 4.917608 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827502 8.709914 8.492796 5.178800 5.218629 37 H 9.080952 8.294871 9.184144 5.563698 6.814662 38 H 10.967060 9.010687 10.799598 6.946752 8.936827 39 H 9.377418 7.290298 9.403240 4.963150 8.061238 40 H 7.075579 6.407602 7.500523 2.706083 5.604045 41 H 3.371138 5.065882 4.067408 3.174848 4.530690 42 H 3.392059 7.756086 4.611534 6.933902 6.070355 43 H 2.137623 7.874456 3.951329 6.553312 4.571486 44 H 2.793326 5.162500 2.691722 3.639878 2.570028 45 H 4.094747 4.608421 3.796231 2.550677 3.053245 46 H 4.261334 7.302312 6.149651 2.621641 3.063677 47 H 4.435082 8.525006 6.747801 3.870362 2.518516 48 H 3.081860 7.766870 5.619705 3.722213 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325013 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735930 9.997389 7.251295 5.383614 42 H 11.086560 12.184451 13.837483 11.501702 9.447802 43 H 9.711802 11.111815 13.067873 11.482259 9.190506 44 H 5.969967 7.012808 8.966400 8.252765 6.073731 45 H 4.768272 5.425290 7.242660 6.626264 4.572213 46 H 5.815619 6.862956 8.427188 6.311190 3.969905 47 H 5.433516 7.012997 8.901679 7.516319 5.117765 48 H 6.732514 8.112567 9.909021 8.020437 5.636341 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540649 7.163324 6.065254 1.773537 0.000000 46 H 3.524346 6.457598 6.095055 4.759626 4.397999 47 H 4.917464 6.927969 6.017025 4.916231 4.842946 48 H 3.562378 5.190807 4.589627 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949414316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405471364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000270 -0.000003143 -0.000002005 2 9 -0.000000455 -0.000001515 -0.000000870 3 9 0.000002278 0.000002940 0.000001394 4 8 0.000000690 0.000000748 0.000000410 5 7 -0.000002087 0.000000786 0.000001045 6 7 -0.000002356 0.000001501 0.000001451 7 7 -0.000002816 0.000002325 0.000002206 8 7 0.000000409 -0.000000897 -0.000000778 9 7 0.000000020 0.000001705 0.000001128 10 6 -0.000002760 0.000002301 0.000002203 11 6 -0.000002485 0.000001112 0.000001315 12 6 -0.000001424 -0.000000295 0.000000104 13 6 0.000000058 -0.000000103 -0.000000147 14 6 0.000000838 -0.000001248 -0.000001054 15 6 0.000002389 -0.000001089 -0.000001282 16 6 0.000000459 -0.000001726 -0.000001167 17 6 -0.000000406 -0.000002721 -0.000001691 18 6 0.000000000 -0.000001566 -0.000001006 19 6 -0.000000099 0.000001220 0.000000679 20 6 -0.000000015 -0.000000848 -0.000000601 21 6 -0.000000774 -0.000001336 -0.000000648 22 6 -0.000000743 -0.000000677 -0.000000274 23 6 0.000000049 0.000000453 0.000000324 24 6 0.000000749 0.000000961 0.000000552 25 6 0.000000730 0.000000322 0.000000040 26 6 0.000000566 0.000000288 0.000000053 27 6 0.000001222 0.000001456 0.000000702 28 6 0.000001557 0.000001856 0.000000850 29 6 0.000001256 0.000001127 0.000000442 30 6 0.000000513 -0.000000007 -0.000000104 31 6 0.000000231 -0.000000420 -0.000000301 32 1 -0.000003085 0.000003109 0.000002771 33 1 -0.000002302 0.000000849 0.000001080 34 1 0.000000588 0.000000475 0.000000177 35 1 0.000000394 -0.000001963 -0.000001381 36 1 -0.000000804 -0.000003392 -0.000002049 37 1 -0.000001431 -0.000002196 -0.000001087 38 1 -0.000001389 -0.000001023 -0.000000357 39 1 0.000001340 0.000001853 0.000000884 40 1 0.000001340 0.000000651 0.000000115 41 1 0.000001544 0.000002035 0.000000965 42 1 0.000001502 0.000001471 0.000000606 43 1 0.000000242 -0.000000602 -0.000000457 44 1 -0.000001867 -0.000001007 -0.000000219 45 1 -0.000001760 -0.000000699 -0.000000052 46 1 0.000002811 -0.000000348 -0.000000888 47 1 0.000002832 -0.000001888 -0.000001901 48 1 0.000002720 -0.000000836 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001416 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 0.000000027 Search for a local minimum. Step number 110 out of a maximum of 270 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 11 12 13 14 15 16 110 DE= -7.37D-11 DEPred=-8.67D-12 R= 8.50D+00 Trust test= 8.50D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00271 0.00305 0.00317 0.00456 0.00730 Eigenvalues --- 0.00877 0.00977 0.01508 0.01605 0.01655 Eigenvalues --- 0.01826 0.01917 0.02051 0.02066 0.02125 Eigenvalues --- 0.02140 0.02157 0.02177 0.02180 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02234 Eigenvalues --- 0.02237 0.02243 0.02281 0.02324 0.02472 Eigenvalues --- 0.02497 0.02589 0.03262 0.03601 0.04592 Eigenvalues --- 0.04808 0.04868 0.05151 0.05535 0.05563 Eigenvalues --- 0.05643 0.06056 0.06664 0.06697 0.07213 Eigenvalues --- 0.07675 0.08475 0.08478 0.09445 0.12577 Eigenvalues --- 0.15212 0.15662 0.15810 0.15901 0.15984 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16037 0.16093 0.16134 0.17104 0.18077 Eigenvalues --- 0.19370 0.20234 0.20951 0.22005 0.22151 Eigenvalues --- 0.22747 0.22999 0.23483 0.23692 0.24022 Eigenvalues --- 0.24473 0.24747 0.24957 0.24977 0.25041 Eigenvalues --- 0.25123 0.25732 0.25771 0.25947 0.27476 Eigenvalues --- 0.28684 0.29602 0.30223 0.30455 0.30886 Eigenvalues --- 0.32633 0.33615 0.34390 0.34481 0.34541 Eigenvalues --- 0.34673 0.34712 0.35006 0.35165 0.35308 Eigenvalues --- 0.35362 0.35392 0.35404 0.35435 0.35483 Eigenvalues --- 0.35787 0.35924 0.36087 0.36601 0.37368 Eigenvalues --- 0.40333 0.41298 0.42092 0.42310 0.42623 Eigenvalues --- 0.43152 0.43824 0.45376 0.46159 0.46484 Eigenvalues --- 0.46758 0.46988 0.47140 0.47313 0.47611 Eigenvalues --- 0.48043 0.48208 0.49226 0.49858 0.52212 Eigenvalues --- 0.52979 0.54120 0.54526 0.56058 0.59433 Eigenvalues --- 0.64032 0.67582 1.26136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.59623810D-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= 2.71006910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.597869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021071 10.794854 2.824871 3 9 0 2.455994 9.486239 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085114 11.153080 5.099840 6 7 0 2.101563 10.866824 5.939418 7 7 0 2.715616 12.471316 4.466380 8 7 0 -0.528667 7.361641 6.475027 9 7 0 3.815388 4.272244 11.916710 10 6 0 3.051865 11.684258 5.520926 11 6 0 1.469583 12.101875 4.227243 12 6 0 -0.145203 10.402456 5.142132 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387756 8.319439 4.369447 15 6 0 -1.374619 7.097058 3.444434 16 6 0 -1.518756 7.871979 5.797059 17 6 0 -2.201515 7.295687 8.059296 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017361 4.743806 11.213989 20 6 0 0.112754 6.453841 8.663788 21 6 0 -0.089404 6.421198 10.051806 22 6 0 0.857889 5.858323 10.892274 23 6 0 2.035993 5.322360 10.351026 24 6 0 2.253854 5.357344 8.966504 25 6 0 1.297101 5.919480 8.134987 26 6 0 0.058480 9.646032 2.765252 27 6 0 1.199048 9.328121 2.028190 28 6 0 1.343967 9.807266 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929725 0.851248 31 6 0 -0.900403 10.449182 2.143916 32 1 0 4.021024 11.717448 5.999926 33 1 0 0.817826 12.487724 3.456402 34 1 0 0.858016 7.949090 5.349003 35 1 0 -2.243731 8.952918 4.122445 36 1 0 -2.739550 7.102788 8.976852 37 1 0 -0.985815 6.855585 10.483149 38 1 0 0.698102 5.838299 11.965386 39 1 0 3.166920 4.942190 8.552162 40 1 0 1.457203 5.942112 7.062409 41 1 0 1.969910 8.712417 2.474863 42 1 0 0.533510 10.963853 -0.886772 43 1 0 -1.539963 11.550721 0.427230 44 1 0 -0.972770 11.058208 4.869078 45 1 0 -0.281769 10.076405 6.174458 46 1 0 -0.494572 6.482812 3.647959 47 1 0 -2.270156 6.489647 3.598494 48 1 0 -1.344992 7.410126 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241341 4.794557 0.000000 5 N 5.411580 3.866807 5.493769 2.823402 0.000000 6 N 5.907171 5.167368 6.061653 3.048720 1.349074 7 N 7.601611 5.285952 5.338780 4.404484 2.190333 8 N 2.553900 5.228561 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034815 8.925615 10.063300 10 C 7.189294 5.813299 5.928089 3.984776 2.080283 11 C 6.561155 3.982414 5.028210 3.741037 1.345160 12 C 4.052709 3.007084 5.792980 2.422948 1.441841 13 C 4.016827 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441154 3.831198 15 C 3.744767 3.804662 5.649724 2.944306 5.024139 16 C 1.735872 4.198740 7.173511 2.923996 4.246395 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308369 8.758311 4.030754 5.284957 19 C 8.184974 11.505576 12.144594 7.892484 9.066156 20 C 3.980358 7.582253 9.429883 4.688937 5.977462 21 C 4.701046 8.665379 10.768245 6.001734 6.949256 22 C 6.075625 9.886391 11.546422 6.880408 7.851011 23 C 6.760274 10.151403 11.120802 6.682555 7.904203 24 C 6.290455 9.249927 9.830218 5.534745 7.064531 25 C 4.973135 7.935797 8.914513 4.405271 6.053728 26 C 5.253766 2.376527 3.627470 2.356603 2.962342 27 C 6.423370 3.627006 2.350987 2.645775 3.574701 28 C 7.601942 4.082922 1.345633 4.032275 4.575822 29 C 7.846446 3.620577 2.355305 4.944935 5.052142 30 C 6.923782 2.347130 3.613629 4.795718 4.636494 31 C 5.591256 1.356130 4.072672 3.683523 3.629771 32 H 7.980749 6.887603 6.546470 4.704043 3.122217 33 H 6.737332 3.365113 4.828204 4.230242 2.133918 34 H 4.084736 4.770613 5.746292 0.978242 3.221677 35 H 2.857636 2.264068 6.243008 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787056 37 H 4.427397 8.674031 11.298866 6.505032 7.192859 38 H 6.777672 10.747574 12.586826 7.899432 8.690937 39 H 7.115921 9.693853 9.668463 5.729884 7.404566 40 H 4.910863 7.321490 7.922383 3.570877 5.580709 41 H 6.562427 4.515194 2.593464 2.246669 3.691911 42 H 8.885289 4.508963 2.598573 5.989638 6.014949 43 H 7.364747 2.559586 4.513732 5.765777 5.374238 44 H 4.113814 2.312374 6.121513 3.364315 2.072954 45 H 3.469330 3.842014 6.736502 2.721302 2.045092 46 H 4.222534 4.647728 5.539682 2.600253 5.139530 47 H 3.519093 4.381249 6.627517 3.931326 5.937969 48 H 4.645653 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063868 11.132911 7.617552 0.000000 10 C 1.321517 1.358158 5.693464 9.819723 0.000000 11 C 2.203699 1.321466 5.613853 11.222024 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270291 4.339881 2.937316 9.935290 4.233389 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702624 6.830597 3.157552 10.329337 6.704326 16 C 4.700646 6.391754 1.303979 8.880389 5.958213 17 C 5.980250 7.992144 2.304925 7.760410 7.300746 18 C 5.189653 7.306773 1.376115 6.856586 6.492202 19 C 8.133335 10.263317 6.471873 1.163200 8.976749 20 C 5.554456 7.784802 2.454832 5.389839 6.772977 21 C 6.440161 8.698796 3.724344 4.831487 7.622089 22 C 7.152803 9.406112 4.867707 3.508833 8.222313 23 C 7.085738 9.284316 5.075384 2.592364 8.052056 24 C 6.288149 8.430477 4.238761 3.509921 7.248357 25 C 5.472102 7.641821 2.858099 4.832865 6.568499 26 C 3.967347 4.235143 4.396091 11.257937 4.550655 27 C 4.298819 4.257279 5.160077 11.410081 4.602556 28 C 5.365840 4.786304 6.515090 12.719897 5.417932 29 C 6.066679 5.267335 7.187958 13.816414 6.113406 30 C 5.836941 5.245083 6.664132 13.699684 6.073666 31 C 4.857166 4.749575 5.331943 12.486022 5.343224 32 H 2.100370 2.150389 6.316523 9.512186 1.081578 33 H 3.231201 2.149868 6.099333 12.167839 3.146228 34 H 3.226170 4.967920 1.880403 8.087028 4.335206 35 H 5.083897 6.090365 3.317868 10.925759 6.120401 36 H 6.843270 8.883934 3.348751 7.721526 8.153145 37 H 6.802017 9.024330 4.065725 5.637402 8.015148 38 H 7.972958 10.212853 5.828342 3.488893 9.013684 39 H 6.562219 8.578172 4.881147 3.491350 7.393045 40 H 5.092062 7.138171 2.510729 5.649224 6.155596 41 H 4.081904 4.318743 4.905996 10.595726 4.391010 42 H 7.004647 5.974134 8.264396 14.814774 6.922406 43 H 6.641734 5.939039 7.426099 14.617255 6.859188 44 H 3.260947 3.970294 4.054738 10.892423 4.124868 45 H 2.521959 4.199696 2.742489 9.135012 3.758379 46 H 5.586615 6.843779 2.960712 9.583037 6.568125 47 H 6.614494 7.835274 3.473845 10.542458 7.681383 48 H 6.030958 6.810603 4.158688 11.273444 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692565 18 C 6.611853 4.330141 4.227556 3.662338 4.346441 19 C 10.264083 8.881980 8.853050 8.890329 9.230020 20 C 7.309187 5.297185 5.226718 4.916640 5.465132 21 C 8.284085 6.321268 6.463233 6.130110 6.765053 22 C 9.153073 7.397261 7.524138 7.324431 7.873302 23 C 9.153326 7.595892 7.556899 7.515573 7.904610 24 C 8.280361 6.770115 6.534337 6.570256 6.832692 25 C 7.315888 5.579830 5.285407 5.210331 5.525040 26 C 3.187442 2.502643 1.520224 2.534737 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688786 28 C 4.181297 4.690721 3.804158 4.784548 4.699149 29 C 4.497787 5.047840 4.346676 5.135766 5.140029 30 C 4.211044 4.366357 3.844355 4.425840 4.668438 31 C 3.562089 3.092217 2.557152 3.118703 3.626701 32 H 3.130502 4.452243 5.157926 6.592408 7.549272 33 H 1.080677 2.849115 3.520934 4.803421 5.819471 34 H 4.344880 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746769 2.170312 1.093160 2.158535 36 H 8.078765 5.685377 5.840863 4.953358 5.698308 37 H 8.525778 6.466327 6.754318 6.299347 7.053580 38 H 9.985310 8.252242 8.484250 8.258640 8.859304 39 H 8.535044 7.239680 6.881942 7.045991 7.166444 40 H 6.780929 5.113691 4.579132 4.582305 4.737390 41 H 3.848322 3.800560 2.722160 3.875281 3.838662 42 H 5.322075 6.092906 5.430977 6.189672 6.111662 43 H 4.878651 5.049174 4.694440 5.099551 5.382004 44 H 2.732450 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869412 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577029 8.976719 8.525327 12.815136 9.497482 30 C 5.864280 8.200382 7.933935 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713493 32 H 6.746699 7.906515 7.008219 8.765014 7.076461 33 H 5.678327 7.567054 7.153446 11.179730 8.001359 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048281 9.605401 13.830652 10.570263 43 H 6.509121 8.763070 8.638181 13.544646 9.826014 44 H 3.363228 5.083687 4.955441 9.800546 6.064518 45 H 2.555790 3.869165 3.483059 8.044734 4.413093 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533560 4.422008 9.434063 5.597923 48 H 3.435153 5.727328 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952579 7.852900 6.652476 27 C 8.630685 9.525118 9.274492 8.063491 6.994385 28 C 10.016995 10.909605 10.633865 9.402268 8.360061 29 C 10.782029 11.775747 11.626900 10.449278 9.323763 30 C 10.267617 11.364508 11.379547 10.294629 9.076254 31 C 8.911628 10.035006 10.112537 9.078759 7.825609 32 H 7.833494 8.262557 7.985586 7.237017 6.752383 33 H 9.006951 9.962066 10.018095 9.125006 8.078409 34 H 5.034721 5.924454 5.771272 4.663886 3.474741 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179275 8.957413 8.575011 7.312903 6.347455 42 H 11.860702 12.842024 12.663808 11.466455 10.364406 43 H 11.002208 12.151964 12.249966 11.210271 9.958380 44 H 7.010197 8.165109 8.485538 7.726568 6.498077 45 H 5.332108 6.430305 6.739191 6.041064 4.859685 46 H 6.416947 7.395893 7.258204 6.091588 4.864243 47 H 6.812166 7.961310 8.093341 7.110858 5.799153 48 H 7.819359 8.911868 8.890887 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518662 5.426521 6.208434 6.996539 7.068761 33 H 3.021507 3.488296 3.856521 3.849263 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100760 36 H 7.271935 8.291475 9.588155 10.018416 9.197710 37 H 8.273034 9.075979 10.449154 11.099934 10.460597 38 H 9.977495 10.544082 11.929470 12.766788 12.311238 39 H 8.079409 8.103772 9.386940 10.526611 10.514692 40 H 5.843031 6.072484 7.416205 8.426697 8.268097 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902081 4.954012 4.025624 45 H 3.453068 4.465903 5.684475 6.107765 5.412154 46 H 3.330316 3.686161 4.787793 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435864 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379480 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962746 4.917596 0.000000 35 H 2.820978 7.100333 4.723516 3.483238 0.000000 36 H 7.827505 8.709910 8.492810 5.178802 5.218628 37 H 9.080972 8.294905 9.184187 5.563715 6.814669 38 H 10.967075 9.010712 10.799630 6.946764 8.936831 39 H 9.377404 7.290235 9.403196 4.963136 8.061233 40 H 7.075561 6.407539 7.500475 2.706058 5.604039 41 H 3.371138 5.065901 4.067389 3.174848 4.530688 42 H 3.392059 7.756112 4.611527 6.933902 6.070353 43 H 2.137623 7.874472 3.951332 6.553312 4.571485 44 H 2.793325 5.162499 2.691730 3.639878 2.570029 45 H 4.094746 4.608418 3.796235 2.550677 3.053241 46 H 4.261331 7.302314 6.149639 2.621644 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081857 7.766878 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735948 9.997404 7.251277 5.383590 42 H 11.086561 12.184471 13.837499 11.501685 9.447782 43 H 9.711804 11.111835 13.067889 11.482245 9.190489 44 H 5.969979 7.012845 8.966429 8.252746 6.073706 45 H 4.768280 5.425328 7.242689 6.626244 4.572183 46 H 5.815616 6.862951 8.427185 6.311200 3.969918 47 H 5.433507 7.012982 8.901667 7.516332 5.117783 48 H 6.732509 8.112565 9.909020 8.020443 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950429 4.504918 0.000000 45 H 4.540653 7.163325 6.065252 1.773537 0.000000 46 H 3.524340 6.457591 6.095051 4.759627 4.397999 47 H 4.917460 6.927964 6.017023 4.916232 4.842944 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947918938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403976134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1102 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000145 -0.000003184 -0.000002025 2 9 -0.000000482 -0.000001512 -0.000000906 3 9 0.000002232 0.000002966 0.000001423 4 8 0.000000660 0.000000890 0.000000282 5 7 -0.000002152 0.000000754 0.000000797 6 7 -0.000002162 0.000001350 0.000001664 7 7 -0.000003015 0.000002189 0.000002208 8 7 0.000000488 -0.000001016 -0.000000695 9 7 0.000000014 0.000001718 0.000001122 10 6 -0.000002791 0.000002417 0.000002089 11 6 -0.000002226 0.000001419 0.000001401 12 6 -0.000001545 -0.000000523 0.000000099 13 6 0.000000271 -0.000000103 -0.000000066 14 6 0.000000761 -0.000001364 -0.000000962 15 6 0.000002421 -0.000001034 -0.000001223 16 6 0.000000232 -0.000001587 -0.000001267 17 6 -0.000000457 -0.000002733 -0.000001738 18 6 -0.000000084 -0.000001517 -0.000000925 19 6 -0.000000008 0.000001160 0.000000740 20 6 -0.000000023 -0.000000857 -0.000000476 21 6 -0.000000802 -0.000001274 -0.000000687 22 6 -0.000000703 -0.000000685 -0.000000265 23 6 -0.000000069 0.000000513 0.000000348 24 6 0.000000757 0.000000939 0.000000453 25 6 0.000000771 0.000000237 0.000000018 26 6 0.000000544 0.000000331 0.000000141 27 6 0.000001376 0.000001445 0.000000561 28 6 0.000001563 0.000001851 0.000000852 29 6 0.000001232 0.000001134 0.000000472 30 6 0.000000607 -0.000000020 -0.000000196 31 6 0.000000131 -0.000000327 -0.000000320 32 1 -0.000003112 0.000003087 0.000002745 33 1 -0.000002317 0.000000796 0.000001109 34 1 0.000000516 0.000000464 0.000000245 35 1 0.000000376 -0.000001971 -0.000001391 36 1 -0.000000721 -0.000003409 -0.000002053 37 1 -0.000001417 -0.000002147 -0.000001106 38 1 -0.000001377 -0.000000994 -0.000000347 39 1 0.000001339 0.000001822 0.000000887 40 1 0.000001318 0.000000651 0.000000085 41 1 0.000001540 0.000002027 0.000000985 42 1 0.000001494 0.000001466 0.000000636 43 1 0.000000242 -0.000000611 -0.000000447 44 1 -0.000001879 -0.000001005 -0.000000274 45 1 -0.000001760 -0.000000665 0.000000021 46 1 0.000002809 -0.000000359 -0.000000896 47 1 0.000002829 -0.000001894 -0.000001911 48 1 0.000002721 -0.000000834 -0.000001207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000039 Search for a local minimum. Step number 111 out of a maximum of 270 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 12 13 14 15 16 111 DE= 4.00D-11 DEPred=-6.60D-12 R=-6.07D+00 Trust test=-6.07D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00262 0.00300 0.00361 0.00496 0.00717 Eigenvalues --- 0.00880 0.00981 0.01507 0.01607 0.01655 Eigenvalues --- 0.01826 0.01917 0.02051 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02176 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02324 0.02472 Eigenvalues --- 0.02496 0.02595 0.03263 0.03600 0.04593 Eigenvalues --- 0.04809 0.04878 0.05157 0.05530 0.05559 Eigenvalues --- 0.05644 0.06057 0.06665 0.06706 0.07150 Eigenvalues --- 0.07638 0.08460 0.08475 0.09439 0.12558 Eigenvalues --- 0.15099 0.15624 0.15812 0.15899 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16037 0.16093 0.16128 0.17053 0.18091 Eigenvalues --- 0.19355 0.20212 0.20972 0.21999 0.22139 Eigenvalues --- 0.22744 0.23000 0.23482 0.23693 0.24011 Eigenvalues --- 0.24464 0.24744 0.24956 0.24970 0.25040 Eigenvalues --- 0.25122 0.25717 0.25769 0.25950 0.27457 Eigenvalues --- 0.28701 0.29592 0.30218 0.30446 0.30866 Eigenvalues --- 0.32611 0.33600 0.34386 0.34475 0.34535 Eigenvalues --- 0.34673 0.34710 0.35005 0.35158 0.35308 Eigenvalues --- 0.35362 0.35391 0.35404 0.35435 0.35484 Eigenvalues --- 0.35782 0.35924 0.36085 0.36603 0.37372 Eigenvalues --- 0.40246 0.41277 0.42068 0.42310 0.42622 Eigenvalues --- 0.43149 0.43874 0.45375 0.46128 0.46490 Eigenvalues --- 0.46782 0.46992 0.47107 0.47327 0.47606 Eigenvalues --- 0.48041 0.48198 0.49210 0.49799 0.52202 Eigenvalues --- 0.52967 0.54114 0.54543 0.56036 0.59406 Eigenvalues --- 0.63961 0.67555 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.63970169D-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= 2.61983623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 -0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33853 -0.00000 0.00000 -0.00001 -0.00001 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00001 -0.00001 -1.81029 D66 1.33009 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.663343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021073 10.794847 2.824870 3 9 0 2.456005 9.486254 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085108 11.153080 5.099840 6 7 0 2.101565 10.866822 5.939407 7 7 0 2.715598 12.471332 4.466380 8 7 0 -0.528668 7.361635 6.475025 9 7 0 3.815386 4.272240 11.916709 10 6 0 3.051860 11.684265 5.520916 11 6 0 1.469565 12.101886 4.227249 12 6 0 -0.145206 10.402450 5.142134 13 6 0 -0.085432 9.167044 4.200852 14 6 0 -1.387755 8.319433 4.369445 15 6 0 -1.374613 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295688 8.059297 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017359 4.743803 11.213988 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089390 6.421226 10.051808 22 6 0 0.857903 5.858350 10.892276 23 6 0 2.035991 5.322357 10.351026 24 6 0 2.253838 5.357311 8.966500 25 6 0 1.297086 5.919448 8.134983 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343976 9.807276 0.734079 29 6 0 0.385404 10.606025 0.126390 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021022 11.717456 5.999909 33 1 0 0.817801 12.487738 3.456416 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122441 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985789 6.855638 10.483152 38 1 0 0.698127 5.838349 11.965390 39 1 0 3.166893 4.942133 8.552156 40 1 0 1.457176 5.942059 7.062403 41 1 0 1.969916 8.712424 2.474868 42 1 0 0.533520 10.963864 -0.886766 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972775 11.058199 4.869081 45 1 0 -0.281769 10.076399 6.174460 46 1 0 -0.494567 6.482807 3.647960 47 1 0 -2.270150 6.489640 3.598489 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866805 5.493760 2.823405 0.000000 6 N 5.907172 5.167366 6.061630 3.048716 1.349074 7 N 7.601606 5.285945 5.338771 4.404494 2.190333 8 N 2.553900 5.228561 7.398128 2.731131 4.344015 9 N 9.345494 12.620229 13.034812 8.925613 10.063304 10 C 7.189293 5.813293 5.928067 3.984778 2.080283 11 C 6.561146 3.982408 5.028211 3.741049 1.345160 12 C 4.052703 3.007086 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900265 2.441154 3.831199 15 C 3.744772 3.804662 5.649730 2.944304 5.024138 16 C 1.735872 4.198739 7.173514 2.923996 4.246396 17 C 1.715255 6.298880 9.522402 4.944301 5.868538 18 C 2.542001 6.308367 8.758312 4.030752 5.284957 19 C 8.184973 11.505574 12.144592 7.892482 9.066159 20 C 3.980358 7.582251 9.429883 4.688936 5.977463 21 C 4.701046 8.665368 10.768234 6.001723 6.949236 22 C 6.075626 9.886382 11.546412 6.880398 7.850994 23 C 6.760273 10.151401 11.120800 6.682554 7.904206 24 C 6.290453 9.249935 9.830227 5.534754 7.064555 25 C 4.973133 7.935805 8.914524 4.405282 6.053754 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574695 28 C 7.601942 4.082923 1.345633 4.032274 4.575814 29 C 7.846447 3.620577 2.355305 4.944934 5.052133 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591254 1.356130 4.072672 3.683523 3.629766 32 H 7.980752 6.887597 6.546440 4.704043 3.122217 33 H 6.737319 3.365106 4.828220 4.230257 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221682 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005774 6.787051 37 H 4.427398 8.674011 11.298848 6.505013 7.192821 38 H 6.777673 10.747559 12.586810 7.899418 8.690909 39 H 7.115919 9.693867 9.668481 5.729901 7.404605 40 H 4.910859 7.321506 7.922406 3.570904 5.580755 41 H 6.562428 4.515194 2.593464 2.246668 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014939 43 H 7.364746 2.559586 4.513732 5.765777 5.374231 44 H 4.113803 2.312376 6.121511 3.364315 2.072953 45 H 3.469325 3.842018 6.736498 2.721301 2.045092 46 H 4.222538 4.647729 5.539691 2.600252 5.139531 47 H 3.519101 4.381247 6.627524 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414901 6.377219 0.000000 9 N 9.063875 11.132926 7.617551 0.000000 10 C 1.321517 1.358158 5.693473 9.819738 0.000000 11 C 2.203700 1.321466 5.613859 11.222033 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937316 9.935287 4.233388 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830599 3.157550 10.329334 6.704325 16 C 4.700649 6.391757 1.303979 8.880388 5.958217 17 C 5.980252 7.992142 2.304926 7.760409 7.300748 18 C 5.189658 7.306776 1.376115 6.856585 6.492209 19 C 8.133342 10.263332 6.471872 1.163200 8.976763 20 C 5.554462 7.784809 2.454832 5.389838 6.772987 21 C 6.440144 8.698779 3.724341 4.831487 7.622075 22 C 7.152790 9.406099 4.867705 3.508833 8.222302 23 C 7.085745 9.284329 5.075383 2.592364 8.052070 24 C 6.288179 8.430516 4.238762 3.509920 7.248396 25 C 5.472134 7.641859 2.858101 4.832864 6.568538 26 C 3.967337 4.235140 4.396091 11.257935 4.550646 27 C 4.298802 4.257275 5.160078 11.410079 4.602541 28 C 5.365820 4.786294 6.515091 12.719894 5.417912 29 C 6.066662 5.267322 7.187959 13.816411 6.113387 30 C 5.836928 5.245071 6.664132 13.699682 6.073651 31 C 4.857157 4.749567 5.331943 12.486020 5.343213 32 H 2.100370 2.150389 6.316534 9.512206 1.081578 33 H 3.231201 2.149868 6.099337 12.167846 3.146228 34 H 3.226171 4.967932 1.880403 8.087026 4.335213 35 H 5.083898 6.090364 3.317868 10.925758 6.120401 36 H 6.843272 8.883930 3.348751 7.721523 8.153146 37 H 6.801983 9.024291 4.065720 5.637403 8.015113 38 H 7.972933 10.212826 5.828339 3.488893 9.013659 39 H 6.562265 8.578232 4.881150 3.491349 7.393104 40 H 5.092116 7.138233 2.510734 5.649224 6.155658 41 H 4.081886 4.318743 4.905997 10.595723 4.390996 42 H 7.004628 5.974118 8.264397 14.814771 6.922384 43 H 6.641723 5.939024 7.426099 14.617253 6.859173 44 H 3.260949 3.970291 4.054735 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135007 3.758382 46 H 5.586611 6.843786 2.960709 9.583032 6.568126 47 H 6.614493 7.835276 3.473845 10.542457 7.681383 48 H 6.030951 6.810603 4.158687 11.273440 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545573 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159675 4.731830 4.781984 3.914749 4.692569 18 C 6.611853 4.330136 4.227554 3.662337 4.346442 19 C 10.264092 8.881978 8.853048 8.890328 9.230017 20 C 7.309190 5.297181 5.226716 4.916640 5.465132 21 C 8.284065 6.321248 6.463221 6.130106 6.765055 22 C 9.153058 7.397244 7.524127 7.324427 7.873303 23 C 9.153333 7.595889 7.556897 7.515571 7.904607 24 C 8.280391 6.770127 6.534344 6.570258 6.832687 25 C 7.315919 5.579844 5.285416 5.210334 5.525035 26 C 3.187444 2.502642 1.520224 2.534739 3.002057 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690719 3.804158 4.784550 4.699154 29 C 4.497782 5.047838 4.346676 5.135768 5.140034 30 C 4.211038 4.366357 3.844356 4.425841 4.668441 31 C 3.562085 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592409 7.549270 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344891 2.658617 1.921397 2.477938 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685370 5.840861 4.953359 5.698313 37 H 8.525738 6.466292 6.754298 6.299340 7.053585 38 H 9.985281 8.252215 8.484234 8.258636 8.859307 39 H 8.535092 7.239704 6.881957 7.045995 7.166436 40 H 6.780982 5.113722 4.579153 4.582310 4.737379 41 H 3.848329 3.800557 2.722160 3.875284 3.838666 42 H 5.322069 6.092904 5.430977 6.189674 6.111667 43 H 4.878642 5.049174 4.694441 5.099552 5.382007 44 H 2.732446 1.090612 2.193258 2.814727 4.228686 45 H 3.310800 1.091173 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716911 10.206268 6.707141 27 C 4.869414 7.215875 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864281 8.200381 7.933934 12.645332 9.045846 31 C 4.513291 6.828552 6.574299 11.409048 7.713492 32 H 6.746705 7.906521 7.008228 8.765033 7.076474 33 H 5.678325 7.567044 7.153443 11.179737 8.001360 34 H 2.419864 4.139244 3.115771 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655015 6.844925 42 H 7.644940 10.048281 9.605401 13.830650 10.570262 43 H 6.509121 8.763068 8.638179 13.544645 9.826013 44 H 3.363223 5.083676 4.955433 9.800542 6.064512 45 H 2.555790 3.869158 3.483054 8.044729 4.413088 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533567 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001894 8.952577 7.852909 6.652485 27 C 8.630674 9.525108 9.274491 8.063500 6.994395 28 C 10.016984 10.909595 10.633864 9.402277 8.360071 29 C 10.782018 11.775737 11.626898 10.449287 9.323772 30 C 10.267606 11.364498 11.379546 10.294637 9.076263 31 C 8.911617 10.034996 10.112535 9.078767 7.825618 32 H 7.833482 8.262549 7.985604 7.237061 6.752427 33 H 9.006929 9.962049 10.018100 9.125033 8.078437 34 H 5.034711 5.924445 5.771270 4.663894 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179264 8.957403 8.575009 7.312913 6.347466 42 H 11.860691 12.842014 12.663806 11.466464 10.364416 43 H 11.002197 12.151954 12.249965 11.210278 9.958388 44 H 7.010175 8.165090 8.485534 7.726578 6.498088 45 H 5.332085 6.430286 6.739186 6.041075 4.859699 46 H 6.416949 7.395893 7.258200 6.091580 4.864234 47 H 6.812175 7.961318 8.093341 7.110850 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518651 5.426502 6.208409 6.996515 7.068743 33 H 3.021517 3.488311 3.856535 3.849270 3.420097 34 H 3.192905 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273014 9.075960 10.449134 11.099914 10.460577 38 H 9.977480 10.544066 11.929454 12.766771 12.311222 39 H 8.079425 8.103789 9.386958 10.526627 10.514708 40 H 5.843051 6.072507 7.416226 8.426716 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972484 4.902081 4.954012 4.025624 45 H 3.453068 4.465900 5.684472 6.107763 5.412155 46 H 3.330320 3.686168 4.787801 5.493335 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435867 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379468 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962752 4.917608 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827503 8.709915 8.492797 5.178800 5.218629 37 H 9.080952 8.294872 9.184144 5.563698 6.814662 38 H 10.967060 9.010688 10.799599 6.946751 8.936827 39 H 9.377418 7.290302 9.403241 4.963151 8.061238 40 H 7.075579 6.407606 7.500524 2.706084 5.604044 41 H 3.371138 5.065883 4.067407 3.174848 4.530690 42 H 3.392059 7.756085 4.611533 6.933902 6.070355 43 H 2.137623 7.874455 3.951328 6.553312 4.571486 44 H 2.793325 5.162500 2.691722 3.639878 2.570028 45 H 4.094747 4.608421 3.796232 2.550677 3.053245 46 H 4.261334 7.302313 6.149651 2.621641 3.063677 47 H 4.435082 8.525006 6.747800 3.870362 2.518516 48 H 3.081860 7.766871 5.619704 3.722213 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735930 9.997388 7.251295 5.383615 42 H 11.086561 12.184451 13.837482 11.501701 9.447802 43 H 9.711802 11.111815 13.067873 11.482259 9.190506 44 H 5.969968 7.012808 8.966401 8.252766 6.073731 45 H 4.768272 5.425290 7.242661 6.626265 4.572214 46 H 5.815619 6.862956 8.427188 6.311189 3.969903 47 H 5.433516 7.012997 8.901679 7.516318 5.117764 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950429 4.504920 0.000000 45 H 4.540649 7.163323 6.065254 1.773537 0.000000 46 H 3.524347 6.457598 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017025 4.916230 4.842947 48 H 3.562378 5.190807 4.589627 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949307543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405364577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000291 -0.000003139 -0.000001994 2 9 -0.000000446 -0.000001515 -0.000000879 3 9 0.000002291 0.000002938 0.000001384 4 8 0.000000677 0.000000773 0.000000418 5 7 -0.000002113 0.000000740 0.000001078 6 7 -0.000002375 0.000001517 0.000001421 7 7 -0.000002768 0.000002345 0.000002208 8 7 0.000000394 -0.000000904 -0.000000791 9 7 0.000000004 0.000001720 0.000001112 10 6 -0.000002776 0.000002302 0.000002194 11 6 -0.000002485 0.000001090 0.000001353 12 6 -0.000001404 -0.000000294 0.000000093 13 6 0.000000061 -0.000000085 -0.000000152 14 6 0.000000849 -0.000001231 -0.000001055 15 6 0.000002382 -0.000001089 -0.000001281 16 6 0.000000480 -0.000001756 -0.000001130 17 6 -0.000000414 -0.000002725 -0.000001706 18 6 0.000000012 -0.000001555 -0.000001031 19 6 -0.000000013 0.000001162 0.000000758 20 6 -0.000000020 -0.000000841 -0.000000602 21 6 -0.000000794 -0.000001331 -0.000000650 22 6 -0.000000790 -0.000000655 -0.000000258 23 6 0.000000043 0.000000459 0.000000321 24 6 0.000000745 0.000000967 0.000000492 25 6 0.000000734 0.000000324 0.000000010 26 6 0.000000568 0.000000284 0.000000032 27 6 0.000001202 0.000001456 0.000000721 28 6 0.000001558 0.000001849 0.000000865 29 6 0.000001256 0.000001132 0.000000427 30 6 0.000000502 -0.000000006 -0.000000088 31 6 0.000000245 -0.000000434 -0.000000288 32 1 -0.000003078 0.000003108 0.000002769 33 1 -0.000002315 0.000000861 0.000001063 34 1 0.000000584 0.000000473 0.000000166 35 1 0.000000398 -0.000001964 -0.000001382 36 1 -0.000000805 -0.000003386 -0.000002040 37 1 -0.000001427 -0.000002197 -0.000001090 38 1 -0.000001389 -0.000001023 -0.000000342 39 1 0.000001351 0.000001850 0.000000882 40 1 0.000001338 0.000000653 0.000000131 41 1 0.000001540 0.000002039 0.000000964 42 1 0.000001504 0.000001474 0.000000598 43 1 0.000000237 -0.000000599 -0.000000458 44 1 -0.000001870 -0.000001012 -0.000000211 45 1 -0.000001749 -0.000000692 -0.000000067 46 1 0.000002812 -0.000000348 -0.000000888 47 1 0.000002834 -0.000001892 -0.000001902 48 1 0.000002720 -0.000000840 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000027 Search for a local minimum. Step number 112 out of a maximum of 270 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 13 14 15 16 112 DE= -2.91D-11 DEPred=-8.66D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00272 0.00305 0.00324 0.00458 0.00732 Eigenvalues --- 0.00877 0.00977 0.01507 0.01606 0.01656 Eigenvalues --- 0.01826 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02157 0.02177 0.02180 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02234 Eigenvalues --- 0.02237 0.02243 0.02282 0.02325 0.02472 Eigenvalues --- 0.02497 0.02589 0.03262 0.03602 0.04592 Eigenvalues --- 0.04808 0.04865 0.05152 0.05537 0.05562 Eigenvalues --- 0.05644 0.06057 0.06664 0.06696 0.07217 Eigenvalues --- 0.07679 0.08476 0.08488 0.09445 0.12582 Eigenvalues --- 0.15221 0.15650 0.15812 0.15900 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16039 0.16092 0.16134 0.17120 0.18086 Eigenvalues --- 0.19378 0.20241 0.20952 0.22005 0.22151 Eigenvalues --- 0.22748 0.23002 0.23482 0.23693 0.24025 Eigenvalues --- 0.24474 0.24750 0.24959 0.24984 0.25041 Eigenvalues --- 0.25123 0.25744 0.25780 0.25956 0.27474 Eigenvalues --- 0.28691 0.29595 0.30225 0.30450 0.30881 Eigenvalues --- 0.32635 0.33609 0.34393 0.34483 0.34541 Eigenvalues --- 0.34674 0.34712 0.35007 0.35161 0.35308 Eigenvalues --- 0.35362 0.35392 0.35405 0.35435 0.35483 Eigenvalues --- 0.35785 0.35924 0.36090 0.36597 0.37374 Eigenvalues --- 0.40300 0.41294 0.42114 0.42312 0.42635 Eigenvalues --- 0.43157 0.43858 0.45376 0.46164 0.46486 Eigenvalues --- 0.46765 0.46993 0.47126 0.47318 0.47620 Eigenvalues --- 0.48053 0.48214 0.49227 0.49863 0.52230 Eigenvalues --- 0.53000 0.54125 0.54531 0.56059 0.59424 Eigenvalues --- 0.64057 0.67595 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.54672650D-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= 2.71589340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.683705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021071 10.794854 2.824871 3 9 0 2.455994 9.486239 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085114 11.153079 5.099840 6 7 0 2.101564 10.866824 5.939417 7 7 0 2.715615 12.471317 4.466379 8 7 0 -0.528667 7.361641 6.475027 9 7 0 3.815388 4.272244 11.916710 10 6 0 3.051866 11.684258 5.520925 11 6 0 1.469582 12.101875 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374619 7.097058 3.444434 16 6 0 -1.518756 7.871979 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017361 4.743807 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089404 6.421198 10.051807 22 6 0 0.857889 5.858323 10.892274 23 6 0 2.035993 5.322360 10.351027 24 6 0 2.253854 5.357343 8.966504 25 6 0 1.297101 5.919480 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328121 2.028190 28 6 0 1.343968 9.807267 0.734073 29 6 0 0.385397 10.606018 0.126385 30 6 0 -0.757885 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021025 11.717448 5.999924 33 1 0 0.817825 12.487725 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952918 4.122445 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985815 6.855585 10.483149 38 1 0 0.698101 5.838299 11.965386 39 1 0 3.166920 4.942190 8.552162 40 1 0 1.457203 5.942112 7.062409 41 1 0 1.969910 8.712417 2.474863 42 1 0 0.533511 10.963854 -0.886772 43 1 0 -1.539963 11.550722 0.427231 44 1 0 -0.972770 11.058207 4.869079 45 1 0 -0.281769 10.076405 6.174458 46 1 0 -0.494572 6.482811 3.647959 47 1 0 -2.270156 6.489647 3.598494 48 1 0 -1.344992 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866807 5.493768 2.823402 0.000000 6 N 5.907171 5.167368 6.061651 3.048719 1.349074 7 N 7.601611 5.285951 5.338779 4.404485 2.190333 8 N 2.553900 5.228561 7.398126 2.731131 4.344011 9 N 9.345495 12.620230 13.034815 8.925615 10.063300 10 C 7.189294 5.813298 5.928087 3.984776 2.080283 11 C 6.561154 3.982413 5.028210 3.741038 1.345160 12 C 4.052709 3.007084 5.792980 2.422948 1.441841 13 C 4.016827 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441155 3.831198 15 C 3.744768 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198740 7.173512 2.923996 4.246395 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308369 8.758312 4.030754 5.284958 19 C 8.184974 11.505575 12.144594 7.892484 9.066155 20 C 3.980358 7.582253 9.429883 4.688937 5.977462 21 C 4.701046 8.665379 10.768245 6.001734 6.949256 22 C 6.075625 9.886391 11.546422 6.880408 7.851011 23 C 6.760274 10.151402 11.120801 6.682555 7.904203 24 C 6.290455 9.249927 9.830218 5.534745 7.064531 25 C 4.973135 7.935797 8.914513 4.405271 6.053728 26 C 5.253766 2.376527 3.627470 2.356603 2.962342 27 C 6.423370 3.627006 2.350987 2.645775 3.574701 28 C 7.601942 4.082922 1.345633 4.032275 4.575822 29 C 7.846446 3.620577 2.355305 4.944935 5.052141 30 C 6.923782 2.347130 3.613629 4.795718 4.636493 31 C 5.591256 1.356130 4.072672 3.683523 3.629771 32 H 7.980750 6.887602 6.546467 4.704043 3.122217 33 H 6.737331 3.365112 4.828205 4.230243 2.133918 34 H 4.084736 4.770613 5.746292 0.978242 3.221678 35 H 2.857637 2.264068 6.243008 3.360719 4.108190 36 H 2.451636 7.210715 10.602063 6.005776 6.787056 37 H 4.427397 8.674031 11.298866 6.505032 7.192859 38 H 6.777672 10.747574 12.586826 7.899432 8.690937 39 H 7.115921 9.693853 9.668463 5.729884 7.404566 40 H 4.910863 7.321490 7.922383 3.570877 5.580709 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885289 4.508963 2.598573 5.989638 6.014948 43 H 7.364747 2.559586 4.513732 5.765777 5.374237 44 H 4.113813 2.312374 6.121513 3.364315 2.072954 45 H 3.469329 3.842015 6.736501 2.721301 2.045092 46 H 4.222535 4.647729 5.539682 2.600253 5.139530 47 H 3.519093 4.381249 6.627518 3.931326 5.937969 48 H 4.645653 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063868 11.132911 7.617552 0.000000 10 C 1.321517 1.358158 5.693465 9.819724 0.000000 11 C 2.203699 1.321466 5.613854 11.222024 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270291 4.339881 2.937316 9.935289 4.233389 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702624 6.830597 3.157552 10.329337 6.704326 16 C 4.700646 6.391754 1.303979 8.880389 5.958213 17 C 5.980251 7.992144 2.304925 7.760410 7.300746 18 C 5.189654 7.306773 1.376115 6.856586 6.492203 19 C 8.133335 10.263318 6.471873 1.163200 8.976750 20 C 5.554456 7.784803 2.454832 5.389838 6.772978 21 C 6.440161 8.698797 3.724344 4.831487 7.622091 22 C 7.152804 9.406113 4.867707 3.508833 8.222314 23 C 7.085738 9.284317 5.075384 2.592364 8.052057 24 C 6.288150 8.430478 4.238761 3.509921 7.248357 25 C 5.472102 7.641822 2.858099 4.832865 6.568500 26 C 3.967347 4.235142 4.396091 11.257936 4.550654 27 C 4.298817 4.257279 5.160077 11.410081 4.602555 28 C 5.365838 4.786303 6.515090 12.719897 5.417930 29 C 6.066678 5.267334 7.187958 13.816413 6.113404 30 C 5.836939 5.245082 6.664132 13.699683 6.073665 31 C 4.857165 4.749574 5.331943 12.486022 5.343222 32 H 2.100370 2.150389 6.316524 9.512187 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226170 4.967921 1.880403 8.087028 4.335207 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843270 8.883934 3.348751 7.721526 8.153146 37 H 6.802018 9.024331 4.065726 5.637402 8.015149 38 H 7.972959 10.212854 5.828342 3.488893 9.013685 39 H 6.562218 8.578173 4.881147 3.491350 7.393045 40 H 5.092063 7.138171 2.510729 5.649224 6.155596 41 H 4.081903 4.318743 4.905996 10.595726 4.391009 42 H 7.004645 5.974132 8.264396 14.814773 6.922404 43 H 6.641733 5.939037 7.426099 14.617255 6.859186 44 H 3.260947 3.970294 4.054738 10.892422 4.124868 45 H 2.521959 4.199696 2.742489 9.135011 3.758379 46 H 5.586615 6.843779 2.960712 9.583037 6.568125 47 H 6.614494 7.835274 3.473845 10.542458 7.681383 48 H 6.030957 6.810603 4.158688 11.273444 6.881580 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692566 18 C 6.611853 4.330141 4.227556 3.662338 4.346441 19 C 10.264084 8.881980 8.853050 8.890329 9.230020 20 C 7.309187 5.297185 5.226718 4.916640 5.465132 21 C 8.284085 6.321268 6.463233 6.130110 6.765053 22 C 9.153073 7.397261 7.524138 7.324431 7.873302 23 C 9.153326 7.595892 7.556899 7.515573 7.904610 24 C 8.280362 6.770115 6.534336 6.570256 6.832692 25 C 7.315889 5.579829 5.285406 5.210331 5.525040 26 C 3.187442 2.502642 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699149 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366357 3.844355 4.425840 4.668438 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157926 6.592408 7.549272 33 H 1.080677 2.849115 3.520934 4.803421 5.819471 34 H 4.344881 2.658617 1.921397 2.477938 3.055814 35 H 4.869868 2.746769 2.170312 1.093160 2.158535 36 H 8.078765 5.685377 5.840863 4.953358 5.698309 37 H 8.525778 6.466327 6.754318 6.299347 7.053581 38 H 9.985311 8.252241 8.484250 8.258640 8.859304 39 H 8.535044 7.239680 6.881942 7.045991 7.166444 40 H 6.780930 5.113691 4.579132 4.582305 4.737390 41 H 3.848323 3.800560 2.722160 3.875281 3.838662 42 H 5.322074 6.092906 5.430977 6.189672 6.111662 43 H 4.878649 5.049174 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577029 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933935 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409049 7.713493 32 H 6.746700 7.906516 7.008220 8.765015 7.076462 33 H 5.678327 7.567054 7.153446 11.179730 8.001359 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048281 9.605401 13.830651 10.570263 43 H 6.509121 8.763070 8.638181 13.544646 9.826014 44 H 3.363227 5.083686 4.955440 9.800545 6.064517 45 H 2.555790 3.869164 3.483058 8.044733 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533560 4.422008 9.434063 5.597924 48 H 3.435153 5.727328 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952579 7.852900 6.652476 27 C 8.630685 9.525118 9.274492 8.063491 6.994385 28 C 10.016995 10.909605 10.633865 9.402268 8.360061 29 C 10.782029 11.775747 11.626900 10.449278 9.323763 30 C 10.267617 11.364508 11.379547 10.294629 9.076254 31 C 8.911628 10.035006 10.112536 9.078759 7.825609 32 H 7.833495 8.262558 7.985587 7.237018 6.752384 33 H 9.006951 9.962066 10.018095 9.125006 8.078410 34 H 5.034721 5.924454 5.771272 4.663886 3.474740 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261351 5.278646 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179275 8.957413 8.575011 7.312903 6.347455 42 H 11.860702 12.842024 12.663808 11.466455 10.364406 43 H 11.002208 12.151964 12.249966 11.210271 9.958380 44 H 7.010196 8.165108 8.485538 7.726567 6.498076 45 H 5.332107 6.430305 6.739190 6.041063 4.859684 46 H 6.416948 7.395893 7.258204 6.091588 4.864243 47 H 6.812166 7.961310 8.093341 7.110858 5.799154 48 H 7.819359 8.911868 8.890887 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518661 5.426519 6.208431 6.996536 7.068759 33 H 3.021508 3.488297 3.856522 3.849263 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100760 36 H 7.271935 8.291475 9.588155 10.018416 9.197710 37 H 8.273034 9.075979 10.449154 11.099934 10.460597 38 H 9.977495 10.544082 11.929470 12.766787 12.311238 39 H 8.079409 8.103772 9.386940 10.526611 10.514692 40 H 5.843031 6.072484 7.416205 8.426697 8.268097 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954012 4.025624 45 H 3.453068 4.465902 5.684475 6.107765 5.412154 46 H 3.330316 3.686162 4.787794 5.493329 5.259845 47 H 4.009939 4.749544 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285567 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379478 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962746 4.917597 0.000000 35 H 2.820978 7.100333 4.723515 3.483238 0.000000 36 H 7.827504 8.709911 8.492809 5.178802 5.218628 37 H 9.080972 8.294906 9.184186 5.563715 6.814669 38 H 10.967075 9.010713 10.799629 6.946764 8.936831 39 H 9.377403 7.290236 9.403197 4.963136 8.061233 40 H 7.075561 6.407540 7.500476 2.706057 5.604039 41 H 3.371138 5.065900 4.067391 3.174848 4.530688 42 H 3.392059 7.756110 4.611527 6.933902 6.070353 43 H 2.137623 7.874471 3.951331 6.553312 4.571486 44 H 2.793325 5.162499 2.691729 3.639878 2.570029 45 H 4.094746 4.608418 3.796235 2.550677 3.053241 46 H 4.261331 7.302313 6.149639 2.621644 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081858 7.766877 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325000 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735948 9.997404 7.251276 5.383590 42 H 11.086561 12.184471 13.837499 11.501685 9.447782 43 H 9.711804 11.111835 13.067889 11.482245 9.190489 44 H 5.969978 7.012844 8.966428 8.252745 6.073705 45 H 4.768279 5.425327 7.242688 6.626243 4.572183 46 H 5.815616 6.862951 8.427185 6.311200 3.969918 47 H 5.433508 7.012982 8.901667 7.516332 5.117783 48 H 6.732509 8.112565 9.909020 8.020443 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950429 4.504919 0.000000 45 H 4.540652 7.163325 6.065252 1.773537 0.000000 46 H 3.524340 6.457591 6.095051 4.759627 4.397999 47 H 4.917460 6.927964 6.017024 4.916232 4.842944 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948099642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404156823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3060 749. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000205 -0.000003167 -0.000002047 2 9 -0.000000459 -0.000001515 -0.000000917 3 9 0.000002260 0.000002960 0.000001401 4 8 0.000000629 0.000000862 0.000000312 5 7 -0.000001994 0.000000771 0.000000873 6 7 -0.000002308 0.000001425 0.000001495 7 7 -0.000002905 0.000002321 0.000002131 8 7 0.000000401 -0.000000989 -0.000000656 9 7 -0.000000032 0.000001749 0.000001079 10 6 -0.000002784 0.000002283 0.000002242 11 6 -0.000002460 0.000001252 0.000001443 12 6 -0.000001489 -0.000000449 0.000000114 13 6 0.000000266 -0.000000068 -0.000000110 14 6 0.000000744 -0.000001365 -0.000000976 15 6 0.000002430 -0.000001028 -0.000001225 16 6 0.000000358 -0.000001626 -0.000001236 17 6 -0.000000433 -0.000002740 -0.000001699 18 6 0.000000011 -0.000001527 -0.000001013 19 6 0.000000239 0.000001006 0.000000961 20 6 -0.000000029 -0.000000868 -0.000000468 21 6 -0.000000817 -0.000001255 -0.000000782 22 6 -0.000000844 -0.000000618 -0.000000210 23 6 -0.000000154 0.000000566 0.000000267 24 6 0.000000761 0.000000958 0.000000280 25 6 0.000000682 0.000000279 0.000000026 26 6 0.000000549 0.000000328 0.000000112 27 6 0.000001312 0.000001460 0.000000611 28 6 0.000001564 0.000001831 0.000000893 29 6 0.000001232 0.000001149 0.000000443 30 6 0.000000572 -0.000000015 -0.000000166 31 6 0.000000169 -0.000000378 -0.000000273 32 1 -0.000003077 0.000003109 0.000002746 33 1 -0.000002296 0.000000816 0.000001100 34 1 0.000000539 0.000000467 0.000000226 35 1 0.000000376 -0.000001977 -0.000001388 36 1 -0.000000734 -0.000003412 -0.000002042 37 1 -0.000001403 -0.000002154 -0.000001096 38 1 -0.000001359 -0.000001005 -0.000000309 39 1 0.000001373 0.000001801 0.000000899 40 1 0.000001326 0.000000642 0.000000110 41 1 0.000001540 0.000002032 0.000000971 42 1 0.000001497 0.000001469 0.000000624 43 1 0.000000241 -0.000000607 -0.000000457 44 1 -0.000001867 -0.000001018 -0.000000265 45 1 -0.000001766 -0.000000661 -0.000000010 46 1 0.000002800 -0.000000357 -0.000000899 47 1 0.000002826 -0.000001899 -0.000001912 48 1 0.000002720 -0.000000839 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000037 Search for a local minimum. Step number 113 out of a maximum of 270 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 14 15 16 113 DE= 1.36D-11 DEPred=-6.68D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00268 0.00302 0.00364 0.00500 0.00721 Eigenvalues --- 0.00879 0.00981 0.01507 0.01605 0.01655 Eigenvalues --- 0.01826 0.01917 0.02051 0.02066 0.02125 Eigenvalues --- 0.02140 0.02157 0.02177 0.02181 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02282 0.02326 0.02471 Eigenvalues --- 0.02496 0.02596 0.03263 0.03602 0.04591 Eigenvalues --- 0.04810 0.04870 0.05157 0.05533 0.05554 Eigenvalues --- 0.05643 0.06058 0.06663 0.06692 0.07148 Eigenvalues --- 0.07645 0.08469 0.08474 0.09432 0.12566 Eigenvalues --- 0.15130 0.15632 0.15812 0.15899 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16036 0.16091 0.16134 0.17089 0.18053 Eigenvalues --- 0.19358 0.20227 0.20981 0.21999 0.22149 Eigenvalues --- 0.22752 0.23000 0.23484 0.23690 0.24023 Eigenvalues --- 0.24469 0.24746 0.24957 0.24975 0.25041 Eigenvalues --- 0.25122 0.25737 0.25762 0.25945 0.27459 Eigenvalues --- 0.28697 0.29561 0.30223 0.30438 0.30869 Eigenvalues --- 0.32578 0.33606 0.34380 0.34478 0.34537 Eigenvalues --- 0.34672 0.34700 0.35005 0.35145 0.35307 Eigenvalues --- 0.35362 0.35391 0.35400 0.35435 0.35482 Eigenvalues --- 0.35777 0.35924 0.36081 0.36585 0.37372 Eigenvalues --- 0.40377 0.41291 0.42073 0.42312 0.42645 Eigenvalues --- 0.43131 0.43845 0.45376 0.46082 0.46497 Eigenvalues --- 0.46764 0.46979 0.47120 0.47305 0.47604 Eigenvalues --- 0.48038 0.48197 0.49216 0.49809 0.52186 Eigenvalues --- 0.52978 0.54120 0.54529 0.56038 0.59417 Eigenvalues --- 0.63989 0.67550 1.26129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.63989580D-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= 2.67895253D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.841751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021073 10.794847 2.824870 3 9 0 2.456005 9.486255 0.047737 4 8 0 1.048790 8.394538 4.499217 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101564 10.866821 5.939409 7 7 0 2.715600 12.471329 4.466383 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272242 11.916709 10 6 0 3.051860 11.684263 5.520920 11 6 0 1.469567 12.101884 4.227250 12 6 0 -0.145206 10.402450 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319432 4.369445 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017360 4.743804 11.213988 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089390 6.421227 10.051808 22 6 0 0.857904 5.858352 10.892276 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253838 5.357311 8.966500 25 6 0 1.297086 5.919448 8.134983 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021022 11.717453 5.999914 33 1 0 0.817804 12.487737 3.456416 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122441 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985788 6.855641 10.483152 38 1 0 0.698128 5.838352 11.965390 39 1 0 3.166893 4.942133 8.552155 40 1 0 1.457176 5.942058 7.062403 41 1 0 1.969916 8.712425 2.474867 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972775 11.058200 4.869081 45 1 0 -0.281770 10.076399 6.174460 46 1 0 -0.494568 6.482806 3.647959 47 1 0 -2.270151 6.489640 3.598488 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493761 2.823405 0.000000 6 N 5.907170 5.167366 6.061633 3.048715 1.349074 7 N 7.601606 5.285947 5.338772 4.404493 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344013 9 N 9.345494 12.620229 13.034812 8.925613 10.063301 10 C 7.189292 5.813295 5.928069 3.984778 2.080283 11 C 6.561147 3.982410 5.028211 3.741047 1.345160 12 C 4.052703 3.007086 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744771 3.804662 5.649730 2.944305 5.024138 16 C 1.735872 4.198739 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308367 8.758312 4.030752 5.284955 19 C 8.184973 11.505574 12.144592 7.892482 9.066156 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665367 10.768234 6.001722 6.949233 22 C 6.075625 9.886381 11.546411 6.880398 7.850991 23 C 6.760273 10.151401 11.120800 6.682553 7.904203 24 C 6.290453 9.249934 9.830228 5.534754 7.064553 25 C 4.973133 7.935805 8.914524 4.405282 6.053752 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645774 3.574695 28 C 7.601942 4.082922 1.345633 4.032274 4.575815 29 C 7.846447 3.620577 2.355305 4.944934 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980750 6.887599 6.546444 4.704043 3.122217 33 H 6.737321 3.365108 4.828218 4.230256 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264067 6.243011 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005774 6.787050 37 H 4.427398 8.674010 11.298847 6.505012 7.192818 38 H 6.777673 10.747558 12.586809 7.899417 8.690906 39 H 7.115919 9.693867 9.668481 5.729901 7.404604 40 H 4.910859 7.321507 7.922406 3.570904 5.580755 41 H 6.562428 4.515194 2.593464 2.246668 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312376 6.121511 3.364315 2.072953 45 H 3.469324 3.842017 6.736498 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600252 5.139531 47 H 3.519100 4.381247 6.627524 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377217 0.000000 9 N 9.063871 11.132921 7.617551 0.000000 10 C 1.321517 1.358158 5.693471 9.819732 0.000000 11 C 2.203699 1.321466 5.613858 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270287 4.339884 2.937315 9.935287 4.233388 14 C 4.596665 5.838251 2.467564 10.020661 5.688424 15 C 5.702621 6.830600 3.157550 10.329335 6.704325 16 C 4.700648 6.391756 1.303979 8.880388 5.958216 17 C 5.980250 7.992140 2.304926 7.760409 7.300745 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133338 10.263327 6.471872 1.163200 8.976758 20 C 5.554458 7.784806 2.454832 5.389838 6.772982 21 C 6.440140 8.698774 3.724341 4.831488 7.622069 22 C 7.152785 9.406094 4.867705 3.508834 8.222296 23 C 7.085741 9.284324 5.075383 2.592365 8.052064 24 C 6.288176 8.430512 4.238762 3.509921 7.248392 25 C 5.472132 7.641856 2.858101 4.832864 6.568535 26 C 3.967338 4.235141 4.396091 11.257934 4.550647 27 C 4.298803 4.257276 5.160078 11.410079 4.602543 28 C 5.365822 4.786296 6.515091 12.719894 5.417915 29 C 6.066664 5.267325 7.187959 13.816411 6.113390 30 C 5.836930 5.245074 6.664132 13.699681 6.073654 31 C 4.857158 4.749569 5.331943 12.486020 5.343215 32 H 2.100370 2.150389 6.316531 9.512199 1.081578 33 H 3.231201 2.149868 6.099336 12.167843 3.146228 34 H 3.226170 4.967930 1.880402 8.087026 4.335211 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843269 8.883928 3.348751 7.721523 8.153144 37 H 6.801978 9.024286 4.065720 5.637403 8.015107 38 H 7.972927 10.212820 5.828339 3.488893 9.013652 39 H 6.562263 8.578228 4.881150 3.491349 7.393101 40 H 5.092115 7.138231 2.510734 5.649224 6.155656 41 H 4.081887 4.318743 4.905997 10.595723 4.390998 42 H 7.004631 5.974121 8.264397 14.814771 6.922387 43 H 6.641725 5.939028 7.426099 14.617253 6.859176 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742489 9.135007 3.758381 46 H 5.586611 6.843786 2.960709 9.583033 6.568126 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810604 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545573 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159675 4.731830 4.781984 3.914749 4.692569 18 C 6.611851 4.330136 4.227554 3.662337 4.346442 19 C 10.264088 8.881977 8.853048 8.890328 9.230018 20 C 7.309187 5.297181 5.226716 4.916640 5.465132 21 C 8.284062 6.321246 6.463220 6.130105 6.765055 22 C 9.153054 7.397243 7.524127 7.324427 7.873303 23 C 9.153329 7.595888 7.556897 7.515571 7.904608 24 C 8.280389 6.770127 6.534344 6.570258 6.832687 25 C 7.315917 5.579845 5.285416 5.210334 5.525035 26 C 3.187445 2.502642 1.520224 2.534739 3.002057 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181298 4.690719 3.804158 4.784550 4.699154 29 C 4.497783 5.047838 4.346676 5.135768 5.140034 30 C 4.211040 4.366357 3.844356 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549270 33 H 1.080677 2.849114 3.520941 4.803423 5.819478 34 H 4.344889 2.658617 1.921397 2.477938 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525734 6.466291 6.754297 6.299340 7.053585 38 H 9.985277 8.252214 8.484233 8.258635 8.859308 39 H 8.535090 7.239704 6.881957 7.045995 7.166436 40 H 6.780981 5.113723 4.579154 4.582310 4.737379 41 H 3.848328 3.800557 2.722160 3.875284 3.838666 42 H 5.322070 6.092904 5.430977 6.189674 6.111667 43 H 4.878644 5.049174 4.694441 5.099552 5.382007 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181881 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233952 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206268 6.707141 27 C 4.869414 7.215875 6.518810 10.425980 7.312501 28 C 6.129794 8.516888 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864281 8.200381 7.933934 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409048 7.713492 32 H 6.746703 7.906517 7.008224 8.765026 7.076469 33 H 5.678326 7.567044 7.153443 11.179734 8.001358 34 H 2.419864 4.139244 3.115771 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655015 6.844924 42 H 7.644940 10.048281 9.605401 13.830650 10.570262 43 H 6.509121 8.763068 8.638179 13.544644 9.826012 44 H 3.363224 5.083677 4.955434 9.800542 6.064512 45 H 2.555789 3.869157 3.483053 8.044729 4.413088 46 H 2.756332 4.799410 4.170783 8.520714 5.052545 47 H 2.703543 4.533567 4.422012 9.434064 5.597926 48 H 3.435154 5.727332 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001893 8.952577 7.852909 6.652485 27 C 8.630674 9.525107 9.274490 8.063500 6.994396 28 C 10.016983 10.909594 10.633864 9.402277 8.360072 29 C 10.782017 11.775736 11.626898 10.449287 9.323773 30 C 10.267605 11.364498 11.379545 10.294637 9.076263 31 C 8.911616 10.034995 10.112534 9.078767 7.825618 32 H 7.833475 8.262541 7.985597 7.237056 6.752423 33 H 9.006927 9.962046 10.018097 9.125031 8.078435 34 H 5.034710 5.924445 5.771270 4.663894 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179264 8.957403 8.575009 7.312913 6.347466 42 H 11.860690 12.842013 12.663806 11.466464 10.364416 43 H 11.002196 12.151953 12.249964 11.210278 9.958388 44 H 7.010174 8.165089 8.485534 7.726578 6.498089 45 H 5.332084 6.430285 6.739186 6.041075 4.859700 46 H 6.416950 7.395894 7.258200 6.091580 4.864235 47 H 6.812176 7.961318 8.093342 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518653 5.426504 6.208412 6.996518 7.068746 33 H 3.021517 3.488310 3.856533 3.849270 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273013 9.075959 10.449133 11.099913 10.460576 38 H 9.977479 10.544065 11.929453 12.766771 12.311221 39 H 8.079426 8.103790 9.386958 10.526628 10.514708 40 H 5.843052 6.072507 7.416227 8.426717 8.268116 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972483 4.902080 4.954011 4.025624 45 H 3.453068 4.465901 5.684472 6.107763 5.412154 46 H 3.330320 3.686168 4.787801 5.493335 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917607 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827503 8.709912 8.492797 5.178800 5.218629 37 H 9.080951 8.294865 9.184142 5.563697 6.814661 38 H 10.967059 9.010680 10.799596 6.946751 8.936826 39 H 9.377419 7.290298 9.403240 4.963151 8.061238 40 H 7.075580 6.407604 7.500523 2.706084 5.604045 41 H 3.371138 5.065884 4.067405 3.174848 4.530690 42 H 3.392059 7.756090 4.611533 6.933902 6.070355 43 H 2.137623 7.874459 3.951330 6.553312 4.571486 44 H 2.793325 5.162500 2.691723 3.639878 2.570028 45 H 4.094747 4.608421 3.796232 2.550677 3.053244 46 H 4.261334 7.302312 6.149650 2.621642 3.063677 47 H 4.435082 8.525006 6.747801 3.870363 2.518516 48 H 3.081859 7.766871 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735929 9.997388 7.251295 5.383615 42 H 11.086561 12.184450 13.837481 11.501702 9.447802 43 H 9.711802 11.111814 13.067872 11.482260 9.190507 44 H 5.969969 7.012807 8.966400 8.252767 6.073733 45 H 4.768272 5.425288 7.242659 6.626266 4.572215 46 H 5.815619 6.862956 8.427189 6.311189 3.969904 47 H 5.433516 7.012998 8.901680 7.516319 5.117765 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950428 4.504919 0.000000 45 H 4.540650 7.163323 6.065253 1.773537 0.000000 46 H 3.524347 6.457598 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017025 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949680922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405737967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1102 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000295 -0.000003134 -0.000001985 2 9 -0.000000459 -0.000001511 -0.000000880 3 9 0.000002285 0.000002939 0.000001391 4 8 0.000000677 0.000000786 0.000000415 5 7 -0.000002098 0.000000740 0.000001060 6 7 -0.000002357 0.000001500 0.000001463 7 7 -0.000002807 0.000002339 0.000002191 8 7 0.000000387 -0.000000918 -0.000000775 9 7 0.000000014 0.000001704 0.000001125 10 6 -0.000002787 0.000002301 0.000002182 11 6 -0.000002452 0.000001128 0.000001345 12 6 -0.000001416 -0.000000312 0.000000094 13 6 0.000000068 -0.000000104 -0.000000138 14 6 0.000000845 -0.000001230 -0.000001060 15 6 0.000002380 -0.000001086 -0.000001281 16 6 0.000000484 -0.000001753 -0.000001147 17 6 -0.000000409 -0.000002737 -0.000001697 18 6 -0.000000004 -0.000001538 -0.000001033 19 6 -0.000000095 0.000001226 0.000000680 20 6 -0.000000027 -0.000000838 -0.000000600 21 6 -0.000000774 -0.000001340 -0.000000630 22 6 -0.000000734 -0.000000686 -0.000000271 23 6 0.000000046 0.000000452 0.000000326 24 6 0.000000747 0.000000959 0.000000558 25 6 0.000000754 0.000000310 0.000000027 26 6 0.000000579 0.000000284 0.000000047 27 6 0.000001223 0.000001451 0.000000701 28 6 0.000001551 0.000001856 0.000000855 29 6 0.000001258 0.000001127 0.000000433 30 6 0.000000509 -0.000000006 -0.000000096 31 6 0.000000233 -0.000000414 -0.000000311 32 1 -0.000003086 0.000003107 0.000002763 33 1 -0.000002304 0.000000854 0.000001074 34 1 0.000000578 0.000000477 0.000000162 35 1 0.000000396 -0.000001965 -0.000001383 36 1 -0.000000801 -0.000003386 -0.000002048 37 1 -0.000001432 -0.000002195 -0.000001088 38 1 -0.000001389 -0.000001023 -0.000000359 39 1 0.000001339 0.000001857 0.000000887 40 1 0.000001340 0.000000656 0.000000120 41 1 0.000001543 0.000002036 0.000000966 42 1 0.000001503 0.000001471 0.000000605 43 1 0.000000240 -0.000000601 -0.000000455 44 1 -0.000001873 -0.000001014 -0.000000210 45 1 -0.000001753 -0.000000693 -0.000000053 46 1 0.000002817 -0.000000349 -0.000000887 47 1 0.000002835 -0.000001889 -0.000001901 48 1 0.000002720 -0.000000838 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000026 Search for a local minimum. Step number 114 out of a maximum of 270 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 15 16 114 DE= 1.46D-11 DEPred=-8.84D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00268 0.00303 0.00337 0.00463 0.00746 Eigenvalues --- 0.00877 0.00978 0.01508 0.01609 0.01655 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02180 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02234 Eigenvalues --- 0.02236 0.02243 0.02282 0.02329 0.02473 Eigenvalues --- 0.02497 0.02594 0.03262 0.03602 0.04594 Eigenvalues --- 0.04810 0.04877 0.05152 0.05536 0.05563 Eigenvalues --- 0.05643 0.06058 0.06663 0.06697 0.07214 Eigenvalues --- 0.07674 0.08474 0.08502 0.09437 0.12576 Eigenvalues --- 0.15142 0.15670 0.15812 0.15900 0.15984 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16090 0.16136 0.17102 0.18030 Eigenvalues --- 0.19394 0.20255 0.20947 0.22010 0.22164 Eigenvalues --- 0.22744 0.23001 0.23484 0.23691 0.24026 Eigenvalues --- 0.24469 0.24749 0.24957 0.24979 0.25041 Eigenvalues --- 0.25122 0.25745 0.25781 0.25951 0.27480 Eigenvalues --- 0.28689 0.29584 0.30228 0.30471 0.30887 Eigenvalues --- 0.32589 0.33610 0.34401 0.34478 0.34547 Eigenvalues --- 0.34674 0.34723 0.35007 0.35145 0.35310 Eigenvalues --- 0.35362 0.35392 0.35405 0.35435 0.35482 Eigenvalues --- 0.35780 0.35923 0.36096 0.36587 0.37375 Eigenvalues --- 0.40349 0.41286 0.42116 0.42312 0.42645 Eigenvalues --- 0.43155 0.43842 0.45376 0.46175 0.46485 Eigenvalues --- 0.46765 0.46981 0.47143 0.47311 0.47639 Eigenvalues --- 0.48061 0.48213 0.49224 0.49888 0.52194 Eigenvalues --- 0.52988 0.54122 0.54528 0.56065 0.59438 Eigenvalues --- 0.64110 0.67573 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.58348962D-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= 2.67903012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001663 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89269 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.348256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794853 2.824871 3 9 0 2.455995 9.486240 0.047730 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153079 5.099840 6 7 0 2.101564 10.866823 5.939416 7 7 0 2.715614 12.471318 4.466380 8 7 0 -0.528667 7.361640 6.475026 9 7 0 3.815388 4.272244 11.916710 10 6 0 3.051865 11.684258 5.520924 11 6 0 1.469581 12.101876 4.227244 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059296 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017361 4.743807 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089403 6.421200 10.051807 22 6 0 0.857890 5.858325 10.892274 23 6 0 2.035993 5.322360 10.351027 24 6 0 2.253853 5.357341 8.966504 25 6 0 1.297100 5.919477 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328121 2.028190 28 6 0 1.343968 9.807267 0.734073 29 6 0 0.385397 10.606019 0.126386 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021025 11.717448 5.999923 33 1 0 0.817823 12.487726 3.456404 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122444 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985813 6.855590 10.483149 38 1 0 0.698103 5.838303 11.965386 39 1 0 3.166918 4.942185 8.552161 40 1 0 1.457201 5.942108 7.062409 41 1 0 1.969910 8.712418 2.474863 42 1 0 0.533511 10.963855 -0.886772 43 1 0 -1.539963 11.550722 0.427231 44 1 0 -0.972771 11.058206 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647959 47 1 0 -2.270155 6.489646 3.598493 48 1 0 -1.344991 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866807 5.493768 2.823402 0.000000 6 N 5.907171 5.167368 6.061650 3.048719 1.349074 7 N 7.601611 5.285951 5.338779 4.404486 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344012 9 N 9.345495 12.620231 13.034815 8.925615 10.063300 10 C 7.189294 5.813298 5.928086 3.984776 2.080283 11 C 6.561154 3.982413 5.028210 3.741038 1.345160 12 C 4.052708 3.007084 5.792980 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198740 7.173512 2.923996 4.246395 17 C 1.715255 6.298883 9.522401 4.944302 5.868542 18 C 2.542001 6.308369 8.758312 4.030754 5.284957 19 C 8.184974 11.505575 12.144594 7.892484 9.066155 20 C 3.980358 7.582253 9.429883 4.688937 5.977462 21 C 4.701046 8.665378 10.768244 6.001734 6.949255 22 C 6.075625 9.886391 11.546421 6.880408 7.851009 23 C 6.760274 10.151402 11.120802 6.682555 7.904203 24 C 6.290455 9.249928 9.830219 5.534746 7.064533 25 C 4.973135 7.935798 8.914514 4.405272 6.053730 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846446 3.620577 2.355305 4.944934 5.052141 30 C 6.923782 2.347130 3.613629 4.795718 4.636493 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887602 6.546466 4.704043 3.122217 33 H 6.737330 3.365111 4.828207 4.230244 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221678 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210715 10.602063 6.005776 6.787055 37 H 4.427397 8.674029 11.298865 6.505031 7.192856 38 H 6.777672 10.747573 12.586825 7.899431 8.690935 39 H 7.115921 9.693854 9.668464 5.729885 7.404569 40 H 4.910862 7.321492 7.922385 3.570880 5.580712 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885289 4.508963 2.598573 5.989638 6.014947 43 H 7.364747 2.559586 4.513732 5.765777 5.374237 44 H 4.113812 2.312375 6.121513 3.364315 2.072954 45 H 3.469329 3.842015 6.736501 2.721301 2.045092 46 H 4.222535 4.647729 5.539682 2.600253 5.139530 47 H 3.519094 4.381249 6.627518 3.931325 5.937969 48 H 4.645654 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377212 0.000000 9 N 9.063869 11.132912 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819725 0.000000 11 C 2.203699 1.321466 5.613854 11.222025 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270290 4.339882 2.937316 9.935289 4.233389 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702624 6.830597 3.157552 10.329337 6.704326 16 C 4.700646 6.391754 1.303979 8.880389 5.958213 17 C 5.980251 7.992144 2.304925 7.760410 7.300746 18 C 5.189654 7.306773 1.376115 6.856586 6.492203 19 C 8.133335 10.263319 6.471873 1.163200 8.976750 20 C 5.554457 7.784803 2.454832 5.389838 6.772979 21 C 6.440160 8.698795 3.724344 4.831487 7.622089 22 C 7.152802 9.406111 4.867707 3.508833 8.222312 23 C 7.085738 9.284318 5.075384 2.592364 8.052058 24 C 6.288151 8.430481 4.238761 3.509921 7.248360 25 C 5.472105 7.641824 2.858099 4.832865 6.568502 26 C 3.967346 4.235142 4.396091 11.257936 4.550653 27 C 4.298816 4.257279 5.160077 11.410081 4.602554 28 C 5.365837 4.786303 6.515090 12.719897 5.417929 29 C 6.066677 5.267333 7.187958 13.816414 6.113403 30 C 5.836939 5.245081 6.664132 13.699684 6.073664 31 C 4.857164 4.749573 5.331944 12.486022 5.343222 32 H 2.100370 2.150389 6.316525 9.512188 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226170 4.967922 1.880403 8.087028 4.335207 35 H 5.083897 6.090365 3.317868 10.925759 6.120401 36 H 6.843270 8.883934 3.348751 7.721526 8.153146 37 H 6.802015 9.024328 4.065725 5.637402 8.015146 38 H 7.972956 10.212851 5.828342 3.488893 9.013683 39 H 6.562222 8.578177 4.881148 3.491350 7.393049 40 H 5.092067 7.138176 2.510729 5.649224 6.155601 41 H 4.081902 4.318743 4.905996 10.595726 4.391008 42 H 7.004644 5.974131 8.264396 14.814773 6.922403 43 H 6.641733 5.939036 7.426099 14.617255 6.859186 44 H 3.260947 3.970294 4.054738 10.892421 4.124868 45 H 2.521959 4.199696 2.742489 9.135010 3.758379 46 H 5.586614 6.843780 2.960711 9.583037 6.568125 47 H 6.614494 7.835274 3.473844 10.542459 7.681383 48 H 6.030957 6.810603 4.158688 11.273444 6.881579 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781986 3.914749 4.692566 18 C 6.611853 4.330141 4.227556 3.662338 4.346441 19 C 10.264084 8.881979 8.853050 8.890329 9.230020 20 C 7.309187 5.297184 5.226717 4.916640 5.465132 21 C 8.284084 6.321266 6.463232 6.130109 6.765053 22 C 9.153072 7.397259 7.524137 7.324430 7.873302 23 C 9.153326 7.595891 7.556899 7.515573 7.904610 24 C 8.280364 6.770115 6.534337 6.570256 6.832692 25 C 7.315891 5.579830 5.285407 5.210332 5.525040 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497786 5.047840 4.346676 5.135766 5.140030 30 C 4.211043 4.366358 3.844355 4.425840 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157926 6.592408 7.549272 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344881 2.658617 1.921397 2.477938 3.055814 35 H 4.869868 2.746769 2.170312 1.093160 2.158535 36 H 8.078764 5.685376 5.840863 4.953359 5.698309 37 H 8.525775 6.466324 6.754317 6.299347 7.053581 38 H 9.985308 8.252239 8.484248 8.258640 8.859305 39 H 8.535048 7.239682 6.881943 7.045992 7.166444 40 H 6.780934 5.113693 4.579133 4.582306 4.737389 41 H 3.848323 3.800560 2.722160 3.875281 3.838662 42 H 5.322074 6.092906 5.430977 6.189672 6.111662 43 H 4.878649 5.049174 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577029 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933935 12.645334 9.045847 31 C 4.513291 6.828554 6.574301 11.409049 7.713493 32 H 6.746700 7.906516 7.008220 8.765016 7.076463 33 H 5.678327 7.567053 7.153446 11.179731 8.001359 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048281 9.605401 13.830651 10.570263 43 H 6.509121 8.763070 8.638181 13.544646 9.826014 44 H 3.363227 5.083685 4.955439 9.800544 6.064517 45 H 2.555790 3.869164 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052547 47 H 2.703541 4.533561 4.422009 9.434064 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001903 8.952579 7.852901 6.652476 27 C 8.630684 9.525117 9.274492 8.063492 6.994386 28 C 10.016994 10.909604 10.633865 9.402269 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323764 30 C 10.267616 11.364508 11.379547 10.294630 9.076255 31 C 8.911627 10.035005 10.112536 9.078760 7.825610 32 H 7.833494 8.262557 7.985588 7.237020 6.752387 33 H 9.006949 9.962064 10.018095 9.125008 8.078412 34 H 5.034720 5.924454 5.771272 4.663886 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939961 4.261351 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312904 6.347456 42 H 11.860701 12.842024 12.663808 11.466456 10.364407 43 H 11.002207 12.151963 12.249966 11.210271 9.958380 44 H 7.010194 8.165106 8.485537 7.726568 6.498077 45 H 5.332105 6.430303 6.739189 6.041063 4.859685 46 H 6.416948 7.395893 7.258204 6.091588 4.864242 47 H 6.812167 7.961311 8.093341 7.110858 5.799153 48 H 7.819359 8.911868 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518661 5.426518 6.208430 6.996535 7.068758 33 H 3.021508 3.488298 3.856523 3.849264 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100760 36 H 7.271934 8.291475 9.588155 10.018416 9.197710 37 H 8.273032 9.075977 10.449152 11.099932 10.460596 38 H 9.977494 10.544081 11.929469 12.766786 12.311237 39 H 8.079411 8.103774 9.386942 10.526612 10.514694 40 H 5.843033 6.072486 7.416206 8.426698 8.268099 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684475 6.107765 5.412154 46 H 3.330316 3.686162 4.787794 5.493329 5.259845 47 H 4.009939 4.749544 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379478 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820978 7.100333 4.723515 3.483238 0.000000 36 H 7.827504 8.709911 8.492808 5.178802 5.218628 37 H 9.080970 8.294903 9.184183 5.563714 6.814669 38 H 10.967074 9.010711 10.799627 6.946763 8.936831 39 H 9.377405 7.290241 9.403200 4.963137 8.061234 40 H 7.075563 6.407545 7.500479 2.706060 5.604040 41 H 3.371138 5.065899 4.067392 3.174848 4.530688 42 H 3.392059 7.756108 4.611528 6.933902 6.070353 43 H 2.137623 7.874470 3.951331 6.553312 4.571486 44 H 2.793325 5.162499 2.691729 3.639878 2.570029 45 H 4.094746 4.608418 3.796234 2.550677 3.053242 46 H 4.261331 7.302313 6.149640 2.621643 3.063677 47 H 4.435081 8.525006 6.747797 3.870363 2.518517 48 H 3.081858 7.766877 5.619698 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735947 9.997403 7.251278 5.383592 42 H 11.086561 12.184469 13.837497 11.501686 9.447784 43 H 9.711804 11.111833 13.067888 11.482246 9.190491 44 H 5.969977 7.012841 8.966425 8.252747 6.073707 45 H 4.768279 5.425324 7.242685 6.626244 4.572185 46 H 5.815617 6.862952 8.427186 6.311199 3.969917 47 H 5.433508 7.012983 8.901669 7.516331 5.117782 48 H 6.732510 8.112565 9.909020 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504919 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524340 6.457591 6.095051 4.759627 4.397999 47 H 4.917460 6.927964 6.017024 4.916232 4.842944 48 H 3.562375 5.190802 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948005413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404062595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000138 -0.000003184 -0.000002039 2 9 -0.000000455 -0.000001521 -0.000000899 3 9 0.000002251 0.000002959 0.000001408 4 8 0.000000671 0.000000845 0.000000293 5 7 -0.000002132 0.000000828 0.000000799 6 7 -0.000002171 0.000001367 0.000001614 7 7 -0.000002987 0.000002216 0.000002184 8 7 0.000000463 -0.000000967 -0.000000732 9 7 0.000000015 0.000001723 0.000001121 10 6 -0.000002780 0.000002380 0.000002161 11 6 -0.000002302 0.000001333 0.000001409 12 6 -0.000001544 -0.000000522 0.000000087 13 6 0.000000249 -0.000000069 -0.000000089 14 6 0.000000754 -0.000001382 -0.000000947 15 6 0.000002428 -0.000001025 -0.000001217 16 6 0.000000271 -0.000001582 -0.000001283 17 6 -0.000000466 -0.000002715 -0.000001744 18 6 -0.000000053 -0.000001558 -0.000000884 19 6 -0.000000014 0.000001151 0.000000738 20 6 -0.000000013 -0.000000867 -0.000000475 21 6 -0.000000797 -0.000001276 -0.000000719 22 6 -0.000000696 -0.000000685 -0.000000275 23 6 -0.000000072 0.000000519 0.000000351 24 6 0.000000754 0.000000945 0.000000455 25 6 0.000000747 0.000000251 0.000000039 26 6 0.000000527 0.000000327 0.000000135 27 6 0.000001368 0.000001451 0.000000571 28 6 0.000001535 0.000001855 0.000000884 29 6 0.000001245 0.000001135 0.000000457 30 6 0.000000608 -0.000000023 -0.000000194 31 6 0.000000122 -0.000000341 -0.000000282 32 1 -0.000003103 0.000003098 0.000002747 33 1 -0.000002310 0.000000804 0.000001108 34 1 0.000000531 0.000000456 0.000000255 35 1 0.000000376 -0.000001964 -0.000001389 36 1 -0.000000726 -0.000003412 -0.000002047 37 1 -0.000001418 -0.000002150 -0.000001101 38 1 -0.000001378 -0.000000996 -0.000000347 39 1 0.000001339 0.000001822 0.000000886 40 1 0.000001322 0.000000649 0.000000081 41 1 0.000001539 0.000002030 0.000000977 42 1 0.000001492 0.000001466 0.000000636 43 1 0.000000241 -0.000000610 -0.000000451 44 1 -0.000001878 -0.000000993 -0.000000281 45 1 -0.000001760 -0.000000671 0.000000016 46 1 0.000002803 -0.000000359 -0.000000899 47 1 0.000002827 -0.000001899 -0.000001914 48 1 0.000002721 -0.000000838 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 Search for a local minimum. Step number 115 out of a maximum of 270 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 16 115 DE= 2.05D-11 DEPred=-6.35D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.05382490D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.080116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702272 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456006 9.486255 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085108 11.153079 5.099840 6 7 0 2.101564 10.866822 5.939409 7 7 0 2.715600 12.471330 4.466381 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815386 4.272241 11.916708 10 6 0 3.051860 11.684264 5.520919 11 6 0 1.469567 12.101885 4.227249 12 6 0 -0.145206 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387755 8.319433 4.369445 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036532 7.763088 19 6 0 3.017359 4.743803 11.213988 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089390 6.421227 10.051808 22 6 0 0.857904 5.858351 10.892276 23 6 0 2.035992 5.322357 10.351025 24 6 0 2.253838 5.357310 8.966500 25 6 0 1.297086 5.919448 8.134983 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343976 9.807276 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021021 11.717455 5.999912 33 1 0 0.817803 12.487737 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122441 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985788 6.855640 10.483152 38 1 0 0.698128 5.838351 11.965390 39 1 0 3.166892 4.942132 8.552155 40 1 0 1.457175 5.942058 7.062403 41 1 0 1.969916 8.712425 2.474868 42 1 0 0.533520 10.963865 -0.886766 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869080 45 1 0 -0.281770 10.076399 6.174460 46 1 0 -0.494568 6.482806 3.647960 47 1 0 -2.270151 6.489640 3.598488 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866805 5.493760 2.823405 0.000000 6 N 5.907171 5.167366 6.061632 3.048716 1.349074 7 N 7.601606 5.285946 5.338771 4.404494 2.190333 8 N 2.553900 5.228561 7.398128 2.731130 4.344014 9 N 9.345494 12.620229 13.034812 8.925612 10.063302 10 C 7.189292 5.813294 5.928068 3.984778 2.080283 11 C 6.561147 3.982409 5.028210 3.741048 1.345160 12 C 4.052703 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744771 3.804661 5.649731 2.944304 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868538 18 C 2.542001 6.308367 8.758312 4.030752 5.284956 19 C 8.184973 11.505574 12.144591 7.892482 9.066158 20 C 3.980358 7.582251 9.429883 4.688936 5.977462 21 C 4.701046 8.665367 10.768234 6.001722 6.949234 22 C 6.075626 9.886381 11.546411 6.880398 7.850992 23 C 6.760273 10.151401 11.120800 6.682553 7.904204 24 C 6.290453 9.249934 9.830227 5.534754 7.064554 25 C 4.973133 7.935805 8.914524 4.405282 6.053753 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980751 6.887598 6.546442 4.704043 3.122217 33 H 6.737320 3.365107 4.828217 4.230256 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005774 6.787050 37 H 4.427398 8.674010 11.298847 6.505012 7.192819 38 H 6.777673 10.747559 12.586809 7.899417 8.690907 39 H 7.115919 9.693867 9.668481 5.729901 7.404605 40 H 4.910859 7.321506 7.922406 3.570904 5.580755 41 H 6.562428 4.515194 2.593464 2.246668 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312376 6.121510 3.364315 2.072953 45 H 3.469324 3.842017 6.736498 2.721302 2.045092 46 H 4.222537 4.647729 5.539692 2.600252 5.139531 47 H 3.519100 4.381247 6.627525 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377217 0.000000 9 N 9.063873 11.132923 7.617551 0.000000 10 C 1.321517 1.358158 5.693471 9.819735 0.000000 11 C 2.203700 1.321466 5.613858 11.222031 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935287 4.233388 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830599 3.157550 10.329334 6.704325 16 C 4.700648 6.391756 1.303979 8.880388 5.958216 17 C 5.980251 7.992141 2.304926 7.760409 7.300746 18 C 5.189656 7.306775 1.376115 6.856585 6.492207 19 C 8.133340 10.263329 6.471871 1.163200 8.976760 20 C 5.554460 7.784807 2.454832 5.389838 6.772984 21 C 6.440141 8.698776 3.724341 4.831487 7.622071 22 C 7.152787 9.406096 4.867705 3.508833 8.222298 23 C 7.085743 9.284326 5.075383 2.592364 8.052067 24 C 6.288178 8.430514 4.238762 3.509920 7.248394 25 C 5.472133 7.641857 2.858101 4.832864 6.568536 26 C 3.967338 4.235141 4.396091 11.257934 4.550647 27 C 4.298803 4.257276 5.160078 11.410078 4.602542 28 C 5.365821 4.786295 6.515091 12.719894 5.417914 29 C 6.066663 5.267323 7.187959 13.816411 6.113388 30 C 5.836929 5.245072 6.664132 13.699681 6.073653 31 C 4.857158 4.749568 5.331943 12.486020 5.343214 32 H 2.100370 2.150389 6.316532 9.512201 1.081578 33 H 3.231201 2.149868 6.099336 12.167844 3.146228 34 H 3.226170 4.967931 1.880402 8.087026 4.335212 35 H 5.083898 6.090364 3.317868 10.925757 6.120401 36 H 6.843270 8.883929 3.348751 7.721523 8.153145 37 H 6.801979 9.024288 4.065720 5.637403 8.015109 38 H 7.972929 10.212822 5.828339 3.488893 9.013654 39 H 6.562264 8.578230 4.881150 3.491349 7.393103 40 H 5.092116 7.138232 2.510734 5.649224 6.155658 41 H 4.081887 4.318743 4.905997 10.595723 4.390997 42 H 7.004630 5.974120 8.264397 14.814771 6.922386 43 H 6.641724 5.939026 7.426099 14.617253 6.859175 44 H 3.260949 3.970291 4.054735 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568126 47 H 6.614493 7.835276 3.473845 10.542458 7.681383 48 H 6.030951 6.810603 4.158687 11.273439 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159675 4.731830 4.781984 3.914749 4.692569 18 C 6.611852 4.330136 4.227554 3.662337 4.346442 19 C 10.264090 8.881977 8.853047 8.890328 9.230017 20 C 7.309188 5.297181 5.226716 4.916640 5.465132 21 C 8.284063 6.321247 6.463221 6.130105 6.765055 22 C 9.153055 7.397243 7.524127 7.324427 7.873303 23 C 9.153331 7.595889 7.556897 7.515571 7.904607 24 C 8.280390 6.770128 6.534344 6.570258 6.832686 25 C 7.315918 5.579845 5.285416 5.210334 5.525034 26 C 3.187444 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497782 5.047838 4.346676 5.135768 5.140034 30 C 4.211039 4.366356 3.844356 4.425841 4.668441 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549270 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344890 2.658617 1.921397 2.477938 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685370 5.840861 4.953359 5.698313 37 H 8.525736 6.466291 6.754297 6.299340 7.053585 38 H 9.985279 8.252215 8.484234 8.258635 8.859307 39 H 8.535091 7.239704 6.881957 7.045995 7.166436 40 H 6.780982 5.113723 4.579153 4.582310 4.737379 41 H 3.848328 3.800557 2.722160 3.875284 3.838667 42 H 5.322069 6.092904 5.430977 6.189674 6.111667 43 H 4.878643 5.049174 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310800 1.091173 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206268 6.707141 27 C 4.869414 7.215875 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864281 8.200381 7.933934 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713492 32 H 6.746704 7.906519 7.008226 8.765029 7.076471 33 H 5.678325 7.567044 7.153443 11.179735 8.001359 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655015 6.844924 42 H 7.644940 10.048281 9.605401 13.830649 10.570262 43 H 6.509121 8.763068 8.638179 13.544644 9.826012 44 H 3.363223 5.083677 4.955434 9.800542 6.064513 45 H 2.555790 3.869158 3.483054 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533567 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001894 8.952577 7.852908 6.652485 27 C 8.630674 9.525107 9.274490 8.063500 6.994396 28 C 10.016983 10.909594 10.633863 9.402277 8.360072 29 C 10.782017 11.775736 11.626898 10.449287 9.323772 30 C 10.267605 11.364498 11.379545 10.294637 9.076263 31 C 8.911616 10.034996 10.112534 9.078767 7.825618 32 H 7.833478 8.262544 7.985600 7.237059 6.752425 33 H 9.006928 9.962047 10.018098 9.125032 8.078436 34 H 5.034710 5.924444 5.771270 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179264 8.957403 8.575009 7.312913 6.347466 42 H 11.860690 12.842013 12.663806 11.466464 10.364416 43 H 11.002197 12.151953 12.249964 11.210278 9.958388 44 H 7.010175 8.165090 8.485534 7.726579 6.498089 45 H 5.332085 6.430286 6.739187 6.041076 4.859700 46 H 6.416949 7.395893 7.258200 6.091580 4.864234 47 H 6.812176 7.961318 8.093341 7.110850 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518652 5.426503 6.208411 6.996517 7.068745 33 H 3.021516 3.488310 3.856533 3.849269 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273013 9.075959 10.449134 11.099913 10.460576 38 H 9.977479 10.544066 11.929453 12.766771 12.311222 39 H 8.079425 8.103789 9.386958 10.526627 10.514708 40 H 5.843052 6.072507 7.416226 8.426717 8.268116 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972483 4.902079 4.954010 4.025623 45 H 3.453067 4.465901 5.684472 6.107763 5.412154 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962751 4.917607 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827503 8.709913 8.492798 5.178800 5.218629 37 H 9.080951 8.294867 9.184143 5.563697 6.814661 38 H 10.967059 9.010683 10.799597 6.946750 8.936826 39 H 9.377418 7.290300 9.403240 4.963151 8.061238 40 H 7.075579 6.407605 7.500524 2.706084 5.604044 41 H 3.371138 5.065884 4.067405 3.174849 4.530690 42 H 3.392059 7.756088 4.611532 6.933902 6.070355 43 H 2.137623 7.874457 3.951328 6.553312 4.571486 44 H 2.793324 5.162500 2.691722 3.639878 2.570028 45 H 4.094747 4.608421 3.796232 2.550677 3.053244 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766871 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735929 9.997388 7.251295 5.383615 42 H 11.086561 12.184451 13.837481 11.501702 9.447802 43 H 9.711802 11.111814 13.067873 11.482259 9.190507 44 H 5.969969 7.012808 8.966401 8.252767 6.073733 45 H 4.768272 5.425289 7.242660 6.626266 4.572215 46 H 5.815618 6.862956 8.427188 6.311189 3.969903 47 H 5.433516 7.012998 8.901680 7.516318 5.117764 48 H 6.732513 8.112567 9.909020 8.020435 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504918 0.000000 45 H 4.540650 7.163323 6.065253 1.773538 0.000000 46 H 3.524347 6.457599 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017025 4.916230 4.842946 48 H 3.562378 5.190807 4.589627 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949856276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405913300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3512 3332. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1102 583. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000342 -0.000003122 -0.000002013 2 9 -0.000000457 -0.000001506 -0.000000894 3 9 0.000002282 0.000002939 0.000001391 4 8 0.000000662 0.000000810 0.000000414 5 7 -0.000002027 0.000000758 0.000001036 6 7 -0.000002418 0.000001556 0.000001436 7 7 -0.000002839 0.000002439 0.000002129 8 7 0.000000359 -0.000000944 -0.000000697 9 7 0.000000008 0.000001703 0.000001119 10 6 -0.000002760 0.000002170 0.000002260 11 6 -0.000002541 0.000001052 0.000001355 12 6 -0.000001388 -0.000000256 0.000000110 13 6 0.000000074 -0.000000093 -0.000000136 14 6 0.000000843 -0.000001211 -0.000001067 15 6 0.000002370 -0.000001105 -0.000001293 16 6 0.000000484 -0.000001775 -0.000001111 17 6 -0.000000325 -0.000002759 -0.000001699 18 6 0.000000050 -0.000001544 -0.000001074 19 6 0.000000078 0.000001133 0.000000833 20 6 -0.000000052 -0.000000817 -0.000000635 21 6 -0.000000790 -0.000001333 -0.000000692 22 6 -0.000000883 -0.000000618 -0.000000212 23 6 0.000000015 0.000000468 0.000000289 24 6 0.000000745 0.000000978 0.000000385 25 6 0.000000702 0.000000341 0.000000021 26 6 0.000000600 0.000000280 0.000000021 27 6 0.000001179 0.000001452 0.000000738 28 6 0.000001584 0.000001839 0.000000846 29 6 0.000001246 0.000001131 0.000000428 30 6 0.000000486 -0.000000001 -0.000000075 31 6 0.000000261 -0.000000435 -0.000000303 32 1 -0.000003051 0.000003117 0.000002774 33 1 -0.000002278 0.000000848 0.000001086 34 1 0.000000581 0.000000482 0.000000143 35 1 0.000000403 -0.000001975 -0.000001383 36 1 -0.000000817 -0.000003382 -0.000002037 37 1 -0.000001427 -0.000002211 -0.000001085 38 1 -0.000001386 -0.000001041 -0.000000330 39 1 0.000001374 0.000001855 0.000000892 40 1 0.000001350 0.000000660 0.000000153 41 1 0.000001539 0.000002038 0.000000967 42 1 0.000001506 0.000001473 0.000000594 43 1 0.000000237 -0.000000598 -0.000000456 44 1 -0.000001859 -0.000001035 -0.000000191 45 1 -0.000001752 -0.000000688 -0.000000077 46 1 0.000002818 -0.000000346 -0.000000886 47 1 0.000002838 -0.000001886 -0.000001900 48 1 0.000002719 -0.000000839 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000041 Search for a local minimum. Step number 116 out of a maximum of 270 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 116 DE= -1.00D-11 DEPred=-7.08D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.91751935D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.401772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702273 2 9 0 -2.021070 10.794857 2.824872 3 9 0 2.455992 9.486234 0.047728 4 8 0 1.048789 8.394542 4.499217 5 7 0 1.085116 11.153080 5.099839 6 7 0 2.101566 10.866824 5.939415 7 7 0 2.715618 12.471315 4.466375 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815388 4.272244 11.916711 10 6 0 3.051869 11.684257 5.520921 11 6 0 1.469584 12.101874 4.227240 12 6 0 -0.145202 10.402457 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319440 4.369449 15 6 0 -1.374620 7.097060 3.444435 16 6 0 -1.518756 7.871981 5.797060 17 6 0 -2.201516 7.295685 8.059297 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017361 4.743807 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089410 6.421187 10.051806 22 6 0 0.857884 5.858312 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253859 5.357354 8.966506 25 6 0 1.297106 5.919490 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328119 2.028190 28 6 0 1.343966 9.807263 0.734071 29 6 0 0.385396 10.606016 0.126384 30 6 0 -0.757885 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021028 11.717447 5.999920 33 1 0 0.817827 12.487724 3.456400 34 1 0 0.858015 7.949091 5.349003 35 1 0 -2.243731 8.952920 4.122447 36 1 0 -2.739551 7.102787 8.976851 37 1 0 -0.985825 6.855566 10.483149 38 1 0 0.698092 5.838280 11.965385 39 1 0 3.166929 4.942208 8.552165 40 1 0 1.457212 5.942130 7.062412 41 1 0 1.969908 8.712415 2.474862 42 1 0 0.533509 10.963851 -0.886773 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972769 11.058209 4.869080 45 1 0 -0.281766 10.076406 6.174459 46 1 0 -0.494574 6.482813 3.647960 47 1 0 -2.270158 6.489649 3.598496 48 1 0 -1.344995 7.410127 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733395 5.428545 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411583 3.866806 5.493770 2.823402 0.000000 6 N 5.907175 5.167367 6.061652 3.048720 1.349074 7 N 7.601614 5.285950 5.338779 4.404484 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344012 9 N 9.345496 12.620232 13.034816 8.925616 10.063301 10 C 7.189298 5.813297 5.928088 3.984775 2.080283 11 C 6.561157 3.982411 5.028210 3.741037 1.345160 12 C 4.052712 3.007084 5.792981 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744766 3.804663 5.649722 2.944306 5.024139 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868546 18 C 2.542001 6.308371 8.758311 4.030755 5.284960 19 C 8.184974 11.505577 12.144594 7.892485 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977465 21 C 4.701045 8.665384 10.768248 6.001739 6.949266 22 C 6.075625 9.886395 11.546425 6.880412 7.851019 23 C 6.760274 10.151404 11.120802 6.682556 7.904205 24 C 6.290456 9.249926 9.830215 5.534743 7.064525 25 C 4.973136 7.935795 8.914509 4.405267 6.053722 26 C 5.253767 2.376527 3.627470 2.356603 2.962342 27 C 6.423370 3.627006 2.350987 2.645774 3.574702 28 C 7.601942 4.082922 1.345633 4.032274 4.575823 29 C 7.846447 3.620577 2.355306 4.944934 5.052142 30 C 6.923784 2.347130 3.613629 4.795718 4.636493 31 C 5.591257 1.356130 4.072672 3.683523 3.629771 32 H 7.980754 6.887602 6.546468 4.704042 3.122217 33 H 6.737334 3.365110 4.828206 4.230243 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243008 3.360719 4.108190 36 H 2.451636 7.210718 10.602063 6.005777 6.787060 37 H 4.427397 8.674038 11.298873 6.505039 7.192875 38 H 6.777671 10.747580 12.586832 7.899438 8.690950 39 H 7.115922 9.693849 9.668456 5.729878 7.404555 40 H 4.910864 7.321486 7.922376 3.570869 5.580695 41 H 6.562426 4.515194 2.593464 2.246668 3.691912 42 H 8.885290 4.508963 2.598573 5.989637 6.014949 43 H 7.364749 2.559586 4.513732 5.765777 5.374237 44 H 4.113815 2.312375 6.121515 3.364315 2.072954 45 H 3.469333 3.842016 6.736502 2.721301 2.045092 46 H 4.222533 4.647729 5.539679 2.600253 5.139530 47 H 3.519090 4.381250 6.627516 3.931326 5.937969 48 H 4.645652 3.477943 4.927404 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377212 0.000000 9 N 9.063870 11.132913 7.617553 0.000000 10 C 1.321517 1.358158 5.693466 9.819726 0.000000 11 C 2.203700 1.321466 5.613854 11.222026 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270291 4.339881 2.937316 9.935290 4.233389 14 C 4.596665 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157552 10.329339 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992148 2.304925 7.760411 7.300751 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133337 10.263320 6.471873 1.163200 8.976752 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440173 8.698808 3.724345 4.831487 7.622103 22 C 7.152814 9.406123 4.867708 3.508834 8.222325 23 C 7.085740 9.284319 5.075385 2.592364 8.052059 24 C 6.288143 8.430471 4.238760 3.509921 7.248350 25 C 5.472095 7.641814 2.858098 4.832865 6.568492 26 C 3.967347 4.235142 4.396091 11.257938 4.550653 27 C 4.298818 4.257279 5.160077 11.410082 4.602555 28 C 5.365839 4.786303 6.515090 12.719898 5.417930 29 C 6.066678 5.267333 7.187958 13.816415 6.113404 30 C 5.836940 5.245081 6.664132 13.699685 6.073664 31 C 4.857165 4.749572 5.331944 12.486023 5.343222 32 H 2.100370 2.150389 6.316525 9.512190 1.081578 33 H 3.231202 2.149867 6.099334 12.167840 3.146228 34 H 3.226170 4.967921 1.880403 8.087029 4.335206 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843275 8.883939 3.348751 7.721527 8.153151 37 H 6.802036 9.024349 4.065727 5.637402 8.015169 38 H 7.972974 10.212870 5.828344 3.488893 9.013702 39 H 6.562205 8.578159 4.881147 3.491350 7.393030 40 H 5.092046 7.138155 2.510727 5.649224 6.155579 41 H 4.081904 4.318743 4.905995 10.595727 4.391009 42 H 7.004646 5.974132 8.264396 14.814774 6.922403 43 H 6.641733 5.939036 7.426100 14.617256 6.859186 44 H 3.260947 3.970294 4.054737 10.892422 4.124868 45 H 2.521959 4.199696 2.742489 9.135011 3.758379 46 H 5.586615 6.843778 2.960712 9.583039 6.568124 47 H 6.614494 7.835273 3.473845 10.542459 7.681382 48 H 6.030958 6.810602 4.158689 11.273446 6.881579 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731840 4.781988 3.914749 4.692564 18 C 6.611855 4.330143 4.227557 3.662338 4.346441 19 C 10.264085 8.881981 8.853051 8.890330 9.230021 20 C 7.309189 5.297186 5.226719 4.916641 5.465132 21 C 8.284095 6.321275 6.463237 6.130111 6.765052 22 C 9.153082 7.397267 7.524142 7.324432 7.873301 23 C 9.153328 7.595893 7.556900 7.515573 7.904611 24 C 8.280355 6.770110 6.534334 6.570256 6.832694 25 C 7.315882 5.579824 5.285403 5.210331 5.525042 26 C 3.187441 2.502643 1.520224 2.534737 3.002054 27 C 3.550033 3.557786 2.529089 3.631869 3.688785 28 C 4.181297 4.690722 3.804158 4.784547 4.699147 29 C 4.497786 5.047841 4.346676 5.135766 5.140028 30 C 4.211043 4.366358 3.844355 4.425840 4.668437 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157926 6.592408 7.549272 33 H 1.080677 2.849115 3.520933 4.803420 5.819470 34 H 4.344880 2.658617 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078769 5.685380 5.840865 4.953358 5.698307 37 H 8.525795 6.466339 6.754326 6.299350 7.053579 38 H 9.985324 8.252250 8.484255 8.258642 8.859303 39 H 8.535032 7.239672 6.881937 7.045990 7.166447 40 H 6.780915 5.113680 4.579124 4.582303 4.737394 41 H 3.848323 3.800560 2.722160 3.875280 3.838660 42 H 5.322074 6.092907 5.430977 6.189672 6.111661 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751037 4.186152 46 H 5.980580 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707143 27 C 4.869412 7.215876 6.518811 10.425983 7.312502 28 C 6.129792 8.516888 7.878090 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513291 6.828556 6.574302 11.409051 7.713494 32 H 6.746701 7.906521 7.008223 8.765018 7.076465 33 H 5.678327 7.567057 7.153448 11.179732 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890205 7.112932 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509121 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083688 4.955441 9.800545 6.064518 45 H 2.555791 3.869168 3.483060 8.044733 4.413093 46 H 2.756332 4.799407 4.170784 8.520719 5.052547 47 H 2.703540 4.533558 4.422007 9.434064 5.597923 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952580 7.852898 6.652473 27 C 8.630689 9.525121 9.274493 8.063488 6.994381 28 C 10.016998 10.909609 10.633866 9.402265 8.360058 29 C 10.782033 11.775751 11.626901 10.449276 9.323760 30 C 10.267621 11.364512 11.379548 10.294627 9.076251 31 C 8.911632 10.035010 10.112538 9.078757 7.825607 32 H 7.833508 8.262570 7.985590 7.237009 6.752376 33 H 9.006960 9.962074 10.018096 9.125000 8.078403 34 H 5.034725 5.924458 5.771273 4.663883 3.474737 35 H 6.797652 8.063943 8.384046 7.524714 6.151400 36 H 2.939959 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957417 8.575011 7.312900 6.347451 42 H 11.860706 12.842028 12.663809 11.466452 10.364403 43 H 11.002213 12.151968 12.249967 11.210268 9.958377 44 H 7.010202 8.165113 8.485538 7.726563 6.498071 45 H 5.332115 6.430310 6.739190 6.041057 4.859678 46 H 6.416947 7.395892 7.258205 6.091591 4.864245 47 H 6.812162 7.961307 8.093341 7.110861 5.799157 48 H 7.819359 8.911868 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518661 5.426519 6.208431 6.996536 7.068758 33 H 3.021507 3.488297 3.856523 3.849263 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047147 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197712 37 H 8.273041 9.075986 10.449160 11.099941 10.460605 38 H 9.977501 10.544088 11.929475 12.766794 12.311244 39 H 8.079404 8.103766 9.386934 10.526605 10.514687 40 H 5.843024 6.072476 7.416197 8.426690 8.268091 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902083 4.954014 4.025626 45 H 3.453068 4.465903 5.684475 6.107765 5.412155 46 H 3.330315 3.686159 4.787791 5.493327 5.259844 47 H 4.009939 4.749542 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379478 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962746 4.917596 0.000000 35 H 2.820978 7.100333 4.723515 3.483238 0.000000 36 H 7.827506 8.709917 8.492813 5.178803 5.218628 37 H 9.080979 8.294927 9.184201 5.563721 6.814672 38 H 10.967081 9.010732 10.799642 6.946769 8.936833 39 H 9.377399 7.290219 9.403186 4.963131 8.061232 40 H 7.075555 6.407522 7.500463 2.706049 5.604037 41 H 3.371138 5.065900 4.067391 3.174847 4.530688 42 H 3.392059 7.756110 4.611527 6.933902 6.070353 43 H 2.137623 7.874470 3.951330 6.553311 4.571486 44 H 2.793326 5.162500 2.691730 3.639878 2.570029 45 H 4.094747 4.608418 3.796235 2.550676 3.053241 46 H 4.261330 7.302313 6.149638 2.621644 3.063677 47 H 4.435081 8.525006 6.747795 3.870363 2.518517 48 H 3.081857 7.766877 5.619696 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324996 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735954 9.997409 7.251270 5.383582 42 H 11.086561 12.184478 13.837505 11.501679 9.447775 43 H 9.711805 11.111843 13.067895 11.482240 9.190484 44 H 5.969981 7.012855 8.966436 8.252737 6.073695 45 H 4.768283 5.425340 7.242697 6.626233 4.572171 46 H 5.815615 6.862950 8.427184 6.311204 3.969923 47 H 5.433504 7.012977 8.901663 7.516337 5.117790 48 H 6.732507 8.112564 9.909019 8.020446 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524337 6.457589 6.095050 4.759627 4.397999 47 H 4.917458 6.927963 6.017024 4.916232 4.842944 48 H 3.562374 5.190800 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946907757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402964987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000028 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3498 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1353 711. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000128 -0.000003197 -0.000002017 2 9 -0.000000475 -0.000001529 -0.000000874 3 9 0.000002225 0.000002973 0.000001424 4 8 0.000000636 0.000000823 0.000000338 5 7 -0.000002123 0.000000617 0.000000916 6 7 -0.000002229 0.000001342 0.000001459 7 7 -0.000002828 0.000002118 0.000002171 8 7 0.000000507 -0.000000970 -0.000000775 9 7 -0.000000003 0.000001736 0.000001105 10 6 -0.000002859 0.000002544 0.000002186 11 6 -0.000002279 0.000001453 0.000001484 12 6 -0.000001533 -0.000000473 0.000000121 13 6 0.000000317 -0.000000093 -0.000000095 14 6 0.000000728 -0.000001374 -0.000000982 15 6 0.000002443 -0.000001034 -0.000001234 16 6 0.000000301 -0.000001589 -0.000001244 17 6 -0.000000587 -0.000002709 -0.000001668 18 6 -0.000000096 -0.000001483 -0.000001050 19 6 -0.000000144 0.000001224 0.000000622 20 6 0.000000004 -0.000000901 -0.000000420 21 6 -0.000000800 -0.000001277 -0.000000591 22 6 -0.000000565 -0.000000747 -0.000000312 23 6 -0.000000037 0.000000502 0.000000369 24 6 0.000000755 0.000000926 0.000000611 25 6 0.000000843 0.000000198 0.000000001 26 6 0.000000497 0.000000365 0.000000128 27 6 0.000001331 0.000001467 0.000000581 28 6 0.000001619 0.000001822 0.000000849 29 6 0.000001201 0.000001156 0.000000472 30 6 0.000000590 -0.000000020 -0.000000196 31 6 0.000000194 -0.000000379 -0.000000282 32 1 -0.000003129 0.000003090 0.000002731 33 1 -0.000002359 0.000000814 0.000001054 34 1 0.000000548 0.000000472 0.000000241 35 1 0.000000367 -0.000001968 -0.000001391 36 1 -0.000000716 -0.000003417 -0.000002048 37 1 -0.000001419 -0.000002121 -0.000001113 38 1 -0.000001380 -0.000000972 -0.000000367 39 1 0.000001308 0.000001819 0.000000881 40 1 0.000001300 0.000000647 0.000000062 41 1 0.000001544 0.000002031 0.000000975 42 1 0.000001501 0.000001468 0.000000624 43 1 0.000000244 -0.000000609 -0.000000455 44 1 -0.000001880 -0.000000992 -0.000000289 45 1 -0.000001774 -0.000000665 0.000000006 46 1 0.000002795 -0.000000356 -0.000000900 47 1 0.000002824 -0.000001895 -0.000001911 48 1 0.000002720 -0.000000836 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000053 Search for a local minimum. Step number 117 out of a maximum of 270 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 117 DE= -1.59D-11 DEPred=-1.40D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.30791089D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 -0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00001 -0.00001 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53275 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47102 D18 -0.66868 0.00000 0.00000 0.00002 0.00002 -0.66866 D19 -2.71804 0.00000 0.00000 0.00002 0.00002 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00001 -0.00001 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 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0.00000 -1.06305 D48 -0.03595 -0.00000 0.00000 -0.00001 -0.00001 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00001 -0.00001 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11436 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 -0.00000 0.00000 -0.00001 -0.00001 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00001 -0.00001 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0.00775 D84 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.221242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980905 6.702270 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456009 9.486261 0.047740 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085106 11.153078 5.099842 6 7 0 2.101562 10.866819 5.939410 7 7 0 2.715598 12.471331 4.466386 8 7 0 -0.528668 7.361633 6.475023 9 7 0 3.815387 4.272243 11.916707 10 6 0 3.051857 11.684263 5.520922 11 6 0 1.469565 12.101885 4.227253 12 6 0 -0.145208 10.402449 5.142133 13 6 0 -0.085432 9.167042 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097050 3.444429 16 6 0 -1.518757 7.871972 5.797055 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036532 7.763086 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089384 6.421238 10.051808 22 6 0 0.857909 5.858363 10.892276 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253833 5.357301 8.966498 25 6 0 1.297081 5.919438 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199055 9.328129 2.028195 28 6 0 1.343978 9.807280 0.734080 29 6 0 0.385405 10.606029 0.126392 30 6 0 -0.757881 10.929728 0.851251 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717454 5.999916 33 1 0 0.817801 12.487738 3.456420 34 1 0 0.858015 7.949084 5.349003 35 1 0 -2.243731 8.952908 4.122439 36 1 0 -2.739546 7.102791 8.976853 37 1 0 -0.985778 6.855660 10.483153 38 1 0 0.698138 5.838372 11.965391 39 1 0 3.166884 4.942114 8.552153 40 1 0 1.457166 5.942040 7.062400 41 1 0 1.969918 8.712427 2.474869 42 1 0 0.533521 10.963869 -0.886764 43 1 0 -1.539960 11.550721 0.427233 44 1 0 -0.972776 11.058198 4.869079 45 1 0 -0.281773 10.076398 6.174460 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489639 3.598485 48 1 0 -1.344981 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493758 2.823405 0.000000 6 N 5.907169 5.167367 6.061629 3.048715 1.349074 7 N 7.601604 5.285948 5.338770 4.404495 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345493 12.620227 13.034810 8.925611 10.063299 10 C 7.189290 5.813296 5.928066 3.984778 2.080283 11 C 6.561145 3.982411 5.028210 3.741049 1.345160 12 C 4.052701 3.007085 5.792975 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900266 2.441154 3.831199 15 C 3.744772 3.804661 5.649733 2.944304 5.024138 16 C 1.735872 4.198737 7.173515 2.923996 4.246395 17 C 1.715255 6.298879 9.522403 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184972 11.505572 12.144590 7.892480 9.066154 20 C 3.980358 7.582250 9.429882 4.688935 5.977459 21 C 4.701046 8.665363 10.768230 6.001718 6.949224 22 C 6.075626 9.886377 11.546407 6.880393 7.850982 23 C 6.760272 10.151399 11.120799 6.682552 7.904201 24 C 6.290452 9.249936 9.830230 5.534757 7.064558 25 C 4.973133 7.935807 8.914528 4.405286 6.053759 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574694 28 C 7.601943 4.082922 1.345633 4.032275 4.575813 29 C 7.846447 3.620577 2.355305 4.944935 5.052133 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546440 4.704043 3.122217 33 H 6.737319 3.365110 4.828218 4.230258 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243012 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005773 6.787047 37 H 4.427399 8.674002 11.298840 6.505005 7.192802 38 H 6.777673 10.747552 12.586803 7.899411 8.690893 39 H 7.115918 9.693871 9.668487 5.729907 7.404614 40 H 4.910857 7.321512 7.922414 3.570913 5.580769 41 H 6.562428 4.515194 2.593464 2.246669 3.691903 42 H 8.885290 4.508963 2.598573 5.989638 6.014939 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312375 6.121508 3.364315 2.072953 45 H 3.469322 3.842017 6.736498 2.721303 2.045092 46 H 4.222538 4.647729 5.539695 2.600252 5.139532 47 H 3.519102 4.381245 6.627527 3.931325 5.937970 48 H 4.645659 3.477942 4.927413 3.334113 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063868 11.132918 7.617550 0.000000 10 C 1.321517 1.358158 5.693470 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270286 4.339885 2.937315 9.935285 4.233388 14 C 4.596664 5.838252 2.467564 10.020659 5.688424 15 C 5.702620 6.830601 3.157550 10.329334 6.704325 16 C 4.700647 6.391756 1.303979 8.880387 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300743 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133335 10.263324 6.471871 1.163200 8.976755 20 C 5.554456 7.784804 2.454832 5.389837 6.772980 21 C 6.440129 8.698763 3.724340 4.831487 7.622057 22 C 7.152775 9.406084 4.867704 3.508833 8.222285 23 C 7.085738 9.284322 5.075383 2.592364 8.052062 24 C 6.288183 8.430519 4.238763 3.509920 7.248399 25 C 5.472139 7.641864 2.858102 4.832864 6.568543 26 C 3.967337 4.235142 4.396090 11.257932 4.550647 27 C 4.298801 4.257276 5.160078 11.410077 4.602541 28 C 5.365819 4.786295 6.515091 12.719892 5.417913 29 C 6.066662 5.267324 7.187959 13.816409 6.113388 30 C 5.836929 5.245074 6.664132 13.699679 6.073653 31 C 4.857157 4.749569 5.331943 12.486018 5.343215 32 H 2.100370 2.150388 6.316530 9.512195 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967931 1.880402 8.087024 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883925 3.348751 7.721522 8.153141 37 H 6.801960 9.024268 4.065718 5.637403 8.015088 38 H 7.972912 10.212804 5.828338 3.488892 9.013635 39 H 6.562275 8.578243 4.881151 3.491348 7.393115 40 H 5.092131 7.138247 2.510736 5.649224 6.155674 41 H 4.081884 4.318742 4.905997 10.595721 4.390995 42 H 7.004628 5.974120 8.264397 14.814769 6.922386 43 H 6.641724 5.939028 7.426099 14.617251 6.859176 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521964 4.199696 2.742488 9.135007 3.758382 46 H 5.586611 6.843787 2.960709 9.583032 6.568127 47 H 6.614492 7.835277 3.473846 10.542458 7.681383 48 H 6.030949 6.810604 4.158686 11.273438 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809521 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159672 4.731828 4.781983 3.914749 4.692570 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264086 8.881975 8.853046 8.890327 9.230017 20 C 7.309186 5.297179 5.226715 4.916640 5.465132 21 C 8.284052 6.321239 6.463216 6.130104 6.765057 22 C 9.153045 7.397236 7.524123 7.324426 7.873304 23 C 9.153328 7.595887 7.556896 7.515571 7.904607 24 C 8.280395 6.770132 6.534347 6.570258 6.832685 25 C 7.315924 5.579850 5.285419 5.210335 5.525033 26 C 3.187446 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557782 2.529089 3.631873 3.688793 28 C 4.181297 4.690717 3.804158 4.784551 4.699156 29 C 4.497783 5.047837 4.346676 5.135769 5.140036 30 C 4.211040 4.366356 3.844355 4.425842 4.668442 31 C 3.562087 3.092217 2.557153 3.118704 3.626704 32 H 3.130502 4.452244 5.157924 6.592408 7.549270 33 H 1.080677 2.849114 3.520942 4.803424 5.819479 34 H 4.344890 2.658617 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170313 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525718 6.466279 6.754289 6.299337 7.053587 38 H 9.985264 8.252205 8.484227 8.258633 8.859309 39 H 8.535102 7.239712 6.881962 7.045996 7.166434 40 H 6.780996 5.113734 4.579161 4.582312 4.737376 41 H 3.848328 3.800556 2.722160 3.875285 3.838669 42 H 5.322070 6.092903 5.430977 6.189675 6.111669 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980591 4.209301 2.770959 2.165992 1.092338 47 H 6.773340 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717060 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451318 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797474 24 C 5.531851 4.942720 3.759941 2.451643 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206266 6.707140 27 C 4.869415 7.215875 6.518810 10.425978 7.312501 28 C 6.129795 8.516889 7.878090 11.758717 8.697225 29 C 6.577030 8.976719 8.525325 12.815132 9.497480 30 C 5.864281 8.200380 7.933933 12.645330 9.045845 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746703 7.906515 7.008222 8.765024 7.076467 33 H 5.678326 7.567042 7.153441 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781905 5.694050 36 H 3.491859 1.081017 2.215177 6.611471 2.941899 37 H 4.824569 2.747129 2.727837 4.584666 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765880 4.026426 2.680896 4.594088 2.152631 41 H 4.890209 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830647 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826011 44 H 3.363224 5.083676 4.955433 9.800541 6.064512 45 H 2.555789 3.869155 3.483052 8.044729 4.413087 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533570 4.422014 9.434064 5.597928 48 H 3.435154 5.727333 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402901 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969632 9.001889 8.952576 7.852911 6.652488 27 C 8.630670 9.525103 9.274489 8.063503 6.994399 28 C 10.016979 10.909590 10.633862 9.402279 8.360075 29 C 10.782013 11.775732 11.626897 10.449289 9.323775 30 C 10.267601 11.364493 11.379544 10.294640 9.076266 31 C 8.911611 10.034991 10.112533 9.078769 7.825621 32 H 7.833463 8.262530 7.985595 7.237064 6.752431 33 H 9.006918 9.962038 10.018096 9.125037 8.078442 34 H 5.034706 5.924440 5.771268 4.663896 3.474754 35 H 6.797645 8.063937 8.384044 7.524718 6.151405 36 H 2.939967 4.261354 5.278642 5.289677 4.289922 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179260 8.957399 8.575008 7.312915 6.347470 42 H 11.860686 12.842009 12.663804 11.466466 10.364419 43 H 11.002192 12.151949 12.249963 11.210280 9.958391 44 H 7.010169 8.165084 8.485533 7.726583 6.498094 45 H 5.332077 6.430279 6.739186 6.041081 4.859706 46 H 6.416951 7.395894 7.258199 6.091578 4.864232 47 H 6.812180 7.961322 8.093342 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518652 5.426502 6.208409 6.996516 7.068745 33 H 3.021518 3.488311 3.856534 3.849271 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008252 5.060985 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273005 9.075952 10.449126 11.099906 10.460569 38 H 9.977473 10.544059 11.929446 12.766764 12.311215 39 H 8.079430 8.103795 9.386963 10.526633 10.514713 40 H 5.843059 6.072515 7.416234 8.426724 8.268122 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465900 5.684472 6.107762 5.412153 46 H 3.330321 3.686171 4.787804 5.493338 5.259851 47 H 4.009941 4.749549 5.680975 6.004338 5.435867 48 H 2.665378 3.207380 3.967864 4.285574 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962750 4.917608 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709909 8.492795 5.178799 5.218630 37 H 9.080943 8.294846 9.184127 5.563690 6.814658 38 H 10.967053 9.010662 10.799583 6.946745 8.936824 39 H 9.377423 7.290314 9.403251 4.963155 8.061239 40 H 7.075585 6.407622 7.500537 2.706093 5.604047 41 H 3.371138 5.065882 4.067406 3.174849 4.530691 42 H 3.392059 7.756087 4.611533 6.933903 6.070355 43 H 2.137623 7.874458 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691721 3.639878 2.570028 45 H 4.094746 4.608422 3.796231 2.550678 3.053244 46 H 4.261335 7.302313 6.149653 2.621642 3.063677 47 H 4.435081 8.525006 6.747802 3.870363 2.518515 48 H 3.081860 7.766871 5.619706 3.722213 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325020 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303555 4.963367 4.306760 0.000000 40 H 4.756561 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735922 9.997381 7.251301 5.383623 42 H 11.086561 12.184443 13.837475 11.501707 9.447809 43 H 9.711802 11.111807 13.067866 11.482264 9.190512 44 H 5.969969 7.012797 8.966392 8.252775 6.073743 45 H 4.768270 5.425275 7.242650 6.626275 4.572227 46 H 5.815619 6.862957 8.427189 6.311186 3.969899 47 H 5.433518 7.013004 8.901685 7.516315 5.117759 48 H 6.732515 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460306 5.950425 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524350 6.457601 6.095056 4.759626 4.398000 47 H 4.917467 6.927970 6.017024 4.916230 4.842946 48 H 3.562379 5.190809 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9951173504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9407230490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000036 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1610 1393. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000354 -0.000003110 -0.000001995 2 9 -0.000000487 -0.000001487 -0.000000893 3 9 0.000002296 0.000002932 0.000001391 4 8 0.000000677 0.000000811 0.000000436 5 7 -0.000002025 0.000000792 0.000001084 6 7 -0.000002444 0.000001567 0.000001491 7 7 -0.000002863 0.000002456 0.000002227 8 7 0.000000349 -0.000000943 -0.000000714 9 7 0.000000047 0.000001672 0.000001155 10 6 -0.000002697 0.000002157 0.000002165 11 6 -0.000002585 0.000001001 0.000001249 12 6 -0.000001351 -0.000000197 0.000000109 13 6 -0.000000024 -0.000000149 -0.000000127 14 6 0.000000892 -0.000001162 -0.000001088 15 6 0.000002336 -0.000001114 -0.000001304 16 6 0.000000481 -0.000001794 -0.000001133 17 6 -0.000000284 -0.000002761 -0.000001717 18 6 0.000000062 -0.000001585 -0.000000964 19 6 0.000000044 0.000001165 0.000000808 20 6 -0.000000053 -0.000000800 -0.000000667 21 6 -0.000000809 -0.000001331 -0.000000728 22 6 -0.000000964 -0.000000579 -0.000000199 23 6 0.000000106 0.000000412 0.000000321 24 6 0.000000748 0.000000979 0.000000357 25 6 0.000000646 0.000000388 0.000000004 26 6 0.000000640 0.000000244 0.000000007 27 6 0.000001180 0.000001442 0.000000743 28 6 0.000001531 0.000001875 0.000000833 29 6 0.000001276 0.000001111 0.000000438 30 6 0.000000481 0.000000000 -0.000000057 31 6 0.000000269 -0.000000428 -0.000000370 32 1 -0.000003057 0.000003105 0.000002785 33 1 -0.000002265 0.000000860 0.000001102 34 1 0.000000582 0.000000492 0.000000104 35 1 0.000000419 -0.000001980 -0.000001378 36 1 -0.000000828 -0.000003370 -0.000002051 37 1 -0.000001408 -0.000002225 -0.000001084 38 1 -0.000001386 -0.000001036 -0.000000317 39 1 0.000001380 0.000001845 0.000000881 40 1 0.000001354 0.000000644 0.000000169 41 1 0.000001542 0.000002036 0.000000971 42 1 0.000001506 0.000001472 0.000000600 43 1 0.000000237 -0.000000599 -0.000000452 44 1 -0.000001857 -0.000001047 -0.000000159 45 1 -0.000001746 -0.000000695 -0.000000084 46 1 0.000002836 -0.000000348 -0.000000880 47 1 0.000002849 -0.000001880 -0.000001898 48 1 0.000002720 -0.000000839 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000046 Search for a local minimum. Step number 118 out of a maximum of 270 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 118 DE= 2.64D-11 DEPred=-2.22D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.25903725D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002375 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.448100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794854 2.824871 3 9 0 2.455996 9.486240 0.047731 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939414 7 7 0 2.715613 12.471319 4.466378 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815388 4.272244 11.916710 10 6 0 3.051866 11.684258 5.520921 11 6 0 1.469580 12.101877 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374619 7.097058 3.444434 16 6 0 -1.518756 7.871979 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017361 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089404 6.421197 10.051807 22 6 0 0.857889 5.858322 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253854 5.357343 8.966505 25 6 0 1.297101 5.919479 8.134988 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328121 2.028191 28 6 0 1.343968 9.807267 0.734073 29 6 0 0.385398 10.606018 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021026 11.717448 5.999919 33 1 0 0.817821 12.487727 3.456404 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985816 6.855585 10.483150 38 1 0 0.698101 5.838298 11.965386 39 1 0 3.166920 4.942189 8.552162 40 1 0 1.457203 5.942112 7.062410 41 1 0 1.969910 8.712418 2.474864 42 1 0 0.533512 10.963854 -0.886772 43 1 0 -1.539962 11.550722 0.427230 44 1 0 -0.972771 11.058207 4.869080 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270156 6.489646 3.598494 48 1 0 -1.344992 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866807 5.493767 2.823403 0.000000 6 N 5.907172 5.167368 6.061647 3.048718 1.349074 7 N 7.601611 5.285950 5.338777 4.404486 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344012 9 N 9.345495 12.620232 13.034814 8.925615 10.063301 10 C 7.189295 5.813297 5.928082 3.984775 2.080283 11 C 6.561154 3.982412 5.028210 3.741039 1.345160 12 C 4.052709 3.007085 5.792980 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505576 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701045 8.665380 10.768244 6.001735 6.949257 22 C 6.075625 9.886392 11.546422 6.880409 7.851012 23 C 6.760274 10.151404 11.120801 6.682556 7.904204 24 C 6.290455 9.249928 9.830218 5.534746 7.064532 25 C 4.973135 7.935798 8.914513 4.405271 6.053729 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887602 6.546461 4.704042 3.122217 33 H 6.737330 3.365110 4.828209 4.230246 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787056 37 H 4.427397 8.674032 11.298866 6.505033 7.192860 38 H 6.777671 10.747575 12.586826 7.899433 8.690938 39 H 7.115921 9.693854 9.668462 5.729884 7.404567 40 H 4.910863 7.321491 7.922383 3.570878 5.580710 41 H 6.562426 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113812 2.312376 6.121514 3.364315 2.072954 45 H 3.469330 3.842016 6.736501 2.721301 2.045092 46 H 4.222535 4.647729 5.539682 2.600253 5.139530 47 H 3.519093 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927406 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377213 0.000000 9 N 9.063870 11.132915 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819727 0.000000 11 C 2.203699 1.321466 5.613855 11.222026 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329337 6.704325 16 C 4.700647 6.391754 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133337 10.263321 6.471873 1.163200 8.976752 20 C 5.554458 7.784805 2.454832 5.389839 6.772980 21 C 6.440164 8.698799 3.724344 4.831487 7.622093 22 C 7.152806 9.406115 4.867707 3.508833 8.222317 23 C 7.085740 9.284320 5.075384 2.592364 8.052060 24 C 6.288151 8.430481 4.238761 3.509921 7.248360 25 C 5.472104 7.641824 2.858099 4.832865 6.568502 26 C 3.967345 4.235142 4.396091 11.257937 4.550652 27 C 4.298815 4.257278 5.160077 11.410081 4.602552 28 C 5.365835 4.786301 6.515090 12.719897 5.417926 29 C 6.066675 5.267331 7.187959 13.816414 6.113401 30 C 5.836938 5.245080 6.664133 13.699684 6.073662 31 C 4.857164 4.749572 5.331944 12.486023 5.343221 32 H 2.100370 2.150389 6.316526 9.512191 1.081578 33 H 3.231202 2.149868 6.099334 12.167841 3.146228 34 H 3.226170 4.967923 1.880403 8.087028 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883935 3.348751 7.721526 8.153147 37 H 6.802021 9.024333 4.065725 5.637402 8.015152 38 H 7.972961 10.212857 5.828342 3.488893 9.013688 39 H 6.562219 8.578176 4.881147 3.491350 7.393047 40 H 5.092063 7.138174 2.510729 5.649224 6.155598 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004642 5.974129 8.264396 14.814773 6.922400 43 H 6.641732 5.939035 7.426100 14.617255 6.859184 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586614 6.843780 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030956 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692566 18 C 6.611854 4.330141 4.227557 3.662338 4.346441 19 C 10.264086 8.881980 8.853050 8.890329 9.230020 20 C 7.309188 5.297185 5.226718 4.916641 5.465132 21 C 8.284087 6.321268 6.463233 6.130110 6.765053 22 C 9.153075 7.397261 7.524138 7.324431 7.873302 23 C 9.153328 7.595892 7.556900 7.515573 7.904610 24 C 8.280363 6.770115 6.534337 6.570256 6.832692 25 C 7.315890 5.579829 5.285407 5.210332 5.525040 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699149 29 C 4.497785 5.047840 4.346676 5.135767 5.140030 30 C 4.211042 4.366358 3.844355 4.425841 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344882 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170312 1.093160 2.158535 36 H 8.078765 5.685377 5.840863 4.953358 5.698309 37 H 8.525779 6.466327 6.754319 6.299347 7.053580 38 H 9.985312 8.252241 8.484250 8.258640 8.859304 39 H 8.535046 7.239680 6.881942 7.045991 7.166444 40 H 6.780931 5.113691 4.579132 4.582305 4.737390 41 H 3.848324 3.800559 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577029 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906518 7.008222 8.765019 7.076465 33 H 5.678327 7.567053 7.153446 11.179732 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830651 10.570263 43 H 6.509121 8.763071 8.638181 13.544647 9.826014 44 H 3.363227 5.083685 4.955439 9.800545 6.064517 45 H 2.555790 3.869165 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533560 4.422008 9.434063 5.597923 48 H 3.435153 5.727328 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952580 7.852901 6.652476 27 C 8.630685 9.525118 9.274492 8.063491 6.994385 28 C 10.016995 10.909605 10.633865 9.402268 8.360061 29 C 10.782029 11.775747 11.626900 10.449278 9.323763 30 C 10.267618 11.364509 11.379548 10.294630 9.076254 31 C 8.911628 10.035007 10.112537 9.078760 7.825610 32 H 7.833499 8.262562 7.985591 7.237020 6.752387 33 H 9.006951 9.962067 10.018097 9.125008 8.078411 34 H 5.034722 5.924455 5.771273 4.663886 3.474741 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312903 6.347454 42 H 11.860702 12.842025 12.663808 11.466455 10.364407 43 H 11.002209 12.151964 12.249967 11.210271 9.958380 44 H 7.010196 8.165107 8.485537 7.726567 6.498075 45 H 5.332107 6.430304 6.739190 6.041062 4.859683 46 H 6.416947 7.395893 7.258204 6.091588 4.864243 47 H 6.812166 7.961310 8.093341 7.110858 5.799153 48 H 7.819359 8.911868 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208426 6.996532 7.068756 33 H 3.021509 3.488300 3.856525 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273034 9.075979 10.449153 11.099934 10.460598 38 H 9.977495 10.544082 11.929470 12.766788 12.311239 39 H 8.079410 8.103772 9.386940 10.526611 10.514692 40 H 5.843031 6.072484 7.416205 8.426697 8.268097 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686162 4.787794 5.493329 5.259845 47 H 4.009939 4.749544 5.680969 6.004334 5.435865 48 H 2.665377 3.207376 3.967858 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917599 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492808 5.178802 5.218628 37 H 9.080972 8.294910 9.184186 5.563715 6.814669 38 H 10.967076 9.010718 10.799630 6.946765 8.936831 39 H 9.377404 7.290238 9.403199 4.963136 8.061233 40 H 7.075561 6.407542 7.500478 2.706058 5.604039 41 H 3.371138 5.065896 4.067394 3.174847 4.530689 42 H 3.392059 7.756105 4.611529 6.933902 6.070354 43 H 2.137623 7.874468 3.951331 6.553311 4.571486 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550677 3.053242 46 H 4.261331 7.302312 6.149641 2.621643 3.063677 47 H 4.435081 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766876 5.619698 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325000 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735948 9.997403 7.251276 5.383590 42 H 11.086561 12.184471 13.837499 11.501685 9.447782 43 H 9.711805 11.111836 13.067890 11.482245 9.190490 44 H 5.969977 7.012843 8.966427 8.252745 6.073705 45 H 4.768280 5.425327 7.242688 6.626242 4.572182 46 H 5.815616 6.862951 8.427185 6.311200 3.969918 47 H 5.433508 7.012982 8.901667 7.516331 5.117783 48 H 6.732509 8.112565 9.909020 8.020443 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524340 6.457592 6.095051 4.759627 4.397999 47 H 4.917460 6.927965 6.017024 4.916232 4.842945 48 H 3.562376 5.190802 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947786783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403843971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000029 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000122 -0.000003194 -0.000002017 2 9 -0.000000467 -0.000001533 -0.000000861 3 9 0.000002221 0.000002968 0.000001430 4 8 0.000000675 0.000000818 0.000000345 5 7 -0.000002194 0.000000695 0.000000855 6 7 -0.000002155 0.000001302 0.000001554 7 7 -0.000002915 0.000002076 0.000002167 8 7 0.000000525 -0.000000973 -0.000000760 9 7 -0.000000051 0.000001764 0.000001063 10 6 -0.000002845 0.000002578 0.000002155 11 6 -0.000002194 0.000001482 0.000001439 12 6 -0.000001556 -0.000000495 0.000000096 13 6 0.000000273 -0.000000108 -0.000000083 14 6 0.000000742 -0.000001354 -0.000000979 15 6 0.000002432 -0.000001047 -0.000001239 16 6 0.000000248 -0.000001581 -0.000001269 17 6 -0.000000509 -0.000002717 -0.000001708 18 6 -0.000000120 -0.000001511 -0.000000954 19 6 0.000000191 0.000001026 0.000000920 20 6 -0.000000014 -0.000000880 -0.000000467 21 6 -0.000000794 -0.000001277 -0.000000660 22 6 -0.000000781 -0.000000642 -0.000000238 23 6 -0.000000165 0.000000576 0.000000253 24 6 0.000000770 0.000000938 0.000000378 25 6 0.000000773 0.000000236 0.000000019 26 6 0.000000498 0.000000360 0.000000135 27 6 0.000001354 0.000001456 0.000000572 28 6 0.000001606 0.000001837 0.000000831 29 6 0.000001213 0.000001143 0.000000476 30 6 0.000000597 -0.000000019 -0.000000202 31 6 0.000000159 -0.000000353 -0.000000290 32 1 -0.000003131 0.000003086 0.000002741 33 1 -0.000002341 0.000000802 0.000001087 34 1 0.000000551 0.000000465 0.000000244 35 1 0.000000367 -0.000001961 -0.000001392 36 1 -0.000000723 -0.000003411 -0.000002058 37 1 -0.000001410 -0.000002139 -0.000001100 38 1 -0.000001358 -0.000000996 -0.000000332 39 1 0.000001355 0.000001804 0.000000895 40 1 0.000001320 0.000000644 0.000000072 41 1 0.000001545 0.000002028 0.000000979 42 1 0.000001499 0.000001467 0.000000629 43 1 0.000000244 -0.000000611 -0.000000450 44 1 -0.000001888 -0.000000987 -0.000000287 45 1 -0.000001773 -0.000000684 0.000000017 46 1 0.000002801 -0.000000358 -0.000000898 47 1 0.000002827 -0.000001890 -0.000001908 48 1 0.000002720 -0.000000832 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000046 Search for a local minimum. Step number 119 out of a maximum of 270 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 119 DE= -4.09D-11 DEPred=-1.45D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.27629565D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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-1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03922 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11436 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33853 -0.00000 0.00000 -0.00001 -0.00001 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00001 -0.00001 -1.81030 D66 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.436460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456009 9.486260 0.047740 4 8 0 1.048790 8.394537 4.499218 5 7 0 1.085106 11.153079 5.099841 6 7 0 2.101562 10.866821 5.939410 7 7 0 2.715597 12.471332 4.466385 8 7 0 -0.528668 7.361633 6.475023 9 7 0 3.815387 4.272241 11.916707 10 6 0 3.051857 11.684265 5.520922 11 6 0 1.469564 12.101885 4.227252 12 6 0 -0.145208 10.402449 5.142133 13 6 0 -0.085432 9.167042 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374612 7.097050 3.444430 16 6 0 -1.518757 7.871972 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089384 6.421238 10.051808 22 6 0 0.857909 5.858362 10.892276 23 6 0 2.035992 5.322357 10.351024 24 6 0 2.253833 5.357300 8.966498 25 6 0 1.297081 5.919437 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199055 9.328129 2.028195 28 6 0 1.343978 9.807279 0.734080 29 6 0 0.385406 10.606028 0.126392 30 6 0 -0.757881 10.929727 0.851251 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717456 5.999916 33 1 0 0.817801 12.487738 3.456418 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952908 4.122439 36 1 0 -2.739546 7.102792 8.976853 37 1 0 -0.985778 6.855660 10.483153 38 1 0 0.698138 5.838371 11.965391 39 1 0 3.166883 4.942113 8.552152 40 1 0 1.457166 5.942039 7.062400 41 1 0 1.969918 8.712427 2.474869 42 1 0 0.533522 10.963868 -0.886764 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972777 11.058198 4.869079 45 1 0 -0.281773 10.076398 6.174460 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489638 3.598486 48 1 0 -1.344981 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493759 2.823405 0.000000 6 N 5.907168 5.167366 6.061630 3.048715 1.349074 7 N 7.601603 5.285948 5.338770 4.404495 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034810 8.925611 10.063300 10 C 7.189290 5.813295 5.928067 3.984779 2.080283 11 C 6.561144 3.982411 5.028209 3.741049 1.345160 12 C 4.052700 3.007085 5.792976 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900266 2.441154 3.831199 15 C 3.744773 3.804661 5.649733 2.944304 5.024138 16 C 1.735872 4.198737 7.173515 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892480 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665363 10.768229 6.001717 6.949224 22 C 6.075626 9.886377 11.546407 6.880393 7.850983 23 C 6.760272 10.151399 11.120799 6.682552 7.904202 24 C 6.290452 9.249936 9.830230 5.534757 7.064560 25 C 4.973133 7.935807 8.914527 4.405286 6.053760 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574694 28 C 7.601943 4.082922 1.345633 4.032275 4.575813 29 C 7.846447 3.620577 2.355305 4.944935 5.052133 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887599 6.546441 4.704043 3.122217 33 H 6.737318 3.365109 4.828217 4.230257 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674002 11.298840 6.505005 7.192802 38 H 6.777673 10.747553 12.586803 7.899411 8.690894 39 H 7.115918 9.693871 9.668487 5.729907 7.404616 40 H 4.910857 7.321512 7.922414 3.570913 5.580770 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014939 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113802 2.312375 6.121508 3.364315 2.072953 45 H 3.469321 3.842017 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539695 2.600252 5.139532 47 H 3.519103 4.381246 6.627527 3.931325 5.937970 48 H 4.645659 3.477942 4.927413 3.334113 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377217 0.000000 9 N 9.063871 11.132920 7.617551 0.000000 10 C 1.321517 1.358158 5.693471 9.819732 0.000000 11 C 2.203699 1.321466 5.613858 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233388 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702620 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300743 18 C 5.189653 7.306773 1.376115 6.856585 6.492204 19 C 8.133338 10.263327 6.471871 1.163200 8.976758 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440129 8.698764 3.724340 4.831488 7.622058 22 C 7.152776 9.406085 4.867704 3.508834 8.222286 23 C 7.085740 9.284324 5.075383 2.592365 8.052064 24 C 6.288185 8.430521 4.238762 3.509920 7.248401 25 C 5.472141 7.641865 2.858102 4.832864 6.568545 26 C 3.967337 4.235141 4.396091 11.257933 4.550647 27 C 4.298801 4.257276 5.160078 11.410077 4.602542 28 C 5.365820 4.786295 6.515091 12.719892 5.417913 29 C 6.066662 5.267323 7.187959 13.816409 6.113388 30 C 5.836929 5.245073 6.664132 13.699680 6.073653 31 C 4.857157 4.749569 5.331943 12.486019 5.343215 32 H 2.100370 2.150388 6.316531 9.512198 1.081578 33 H 3.231201 2.149868 6.099336 12.167843 3.146228 34 H 3.226170 4.967931 1.880402 8.087024 4.335212 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801961 9.024269 4.065718 5.637403 8.015089 38 H 7.972913 10.212805 5.828338 3.488893 9.013637 39 H 6.562278 8.578245 4.881151 3.491349 7.393118 40 H 5.092133 7.138249 2.510735 5.649224 6.155676 41 H 4.081885 4.318742 4.905997 10.595722 4.390996 42 H 7.004628 5.974119 8.264397 14.814769 6.922385 43 H 6.641724 5.939027 7.426099 14.617252 6.859175 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758382 46 H 5.586611 6.843787 2.960708 9.583031 6.568127 47 H 6.614492 7.835277 3.473845 10.542458 7.681384 48 H 6.030950 6.810604 4.158686 11.273438 6.881575 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159672 4.731828 4.781983 3.914749 4.692570 18 C 6.611850 4.330135 4.227553 3.662337 4.346442 19 C 10.264088 8.881977 8.853046 8.890327 9.230017 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284053 6.321240 6.463216 6.130104 6.765056 22 C 9.153046 7.397237 7.524123 7.324426 7.873304 23 C 9.153329 7.595888 7.556896 7.515571 7.904607 24 C 8.280396 6.770132 6.534347 6.570258 6.832685 25 C 7.315925 5.579850 5.285419 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557782 2.529089 3.631873 3.688793 28 C 4.181296 4.690717 3.804158 4.784551 4.699156 29 C 4.497782 5.047837 4.346676 5.135769 5.140036 30 C 4.211039 4.366356 3.844355 4.425842 4.668442 31 C 3.562087 3.092217 2.557153 3.118704 3.626704 32 H 3.130502 4.452244 5.157924 6.592409 7.549271 33 H 1.080677 2.849114 3.520942 4.803424 5.819479 34 H 4.344890 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078753 5.685367 5.840860 4.953359 5.698314 37 H 8.525719 6.466279 6.754289 6.299337 7.053587 38 H 9.985265 8.252205 8.484228 8.258634 8.859309 39 H 8.535104 7.239713 6.881962 7.045996 7.166433 40 H 6.780997 5.113734 4.579161 4.582312 4.737375 41 H 3.848328 3.800556 2.722160 3.875285 3.838668 42 H 5.322069 6.092903 5.430977 6.189675 6.111669 43 H 4.878644 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814727 4.228686 45 H 3.310800 1.091173 2.181882 2.751039 4.186153 46 H 5.980590 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717060 3.032468 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707140 27 C 4.869415 7.215875 6.518809 10.425979 7.312500 28 C 6.129795 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864281 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828551 6.574298 11.409046 7.713491 32 H 6.746703 7.906515 7.008223 8.765026 7.076468 33 H 5.678325 7.567042 7.153441 11.179734 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584667 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765880 4.026426 2.680896 4.594089 2.152631 41 H 4.890209 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763067 8.638178 13.544643 9.826011 44 H 3.363223 5.083675 4.955433 9.800542 6.064512 45 H 2.555789 3.869155 3.483052 8.044730 4.413087 46 H 2.756332 4.799411 4.170783 8.520712 5.052544 47 H 2.703543 4.533570 4.422013 9.434063 5.597927 48 H 3.435154 5.727333 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969632 9.001889 8.952576 7.852911 6.652488 27 C 8.630669 9.525103 9.274489 8.063503 6.994399 28 C 10.016979 10.909590 10.633862 9.402279 8.360075 29 C 10.782013 11.775732 11.626897 10.449289 9.323775 30 C 10.267601 11.364493 11.379544 10.294640 9.076266 31 C 8.911611 10.034991 10.112533 9.078769 7.825621 32 H 7.833464 8.262531 7.985597 7.237067 6.752434 33 H 9.006918 9.962038 10.018097 9.125038 8.078442 34 H 5.034705 5.924440 5.771269 4.663896 3.474755 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939967 4.261354 5.278642 5.289677 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179259 8.957399 8.575008 7.312915 6.347469 42 H 11.860686 12.842009 12.663805 11.466466 10.364419 43 H 11.002192 12.151949 12.249963 11.210280 9.958391 44 H 7.010169 8.165085 8.485534 7.726583 6.498094 45 H 5.332077 6.430279 6.739186 6.041081 4.859707 46 H 6.416950 7.395894 7.258199 6.091577 4.864231 47 H 6.812180 7.961321 8.093342 7.110848 5.799142 48 H 7.819360 8.911868 8.890883 7.766393 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518652 5.426502 6.208410 6.996516 7.068745 33 H 3.021517 3.488310 3.856533 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008252 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273005 9.075952 10.449126 11.099906 10.460569 38 H 9.977473 10.544059 11.929446 12.766764 12.311215 39 H 8.079430 8.103795 9.386963 10.526633 10.514713 40 H 5.843059 6.072515 7.416234 8.426724 8.268122 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025622 45 H 3.453067 4.465900 5.684472 6.107762 5.412153 46 H 3.330321 3.686171 4.787804 5.493338 5.259851 47 H 4.009941 4.749549 5.680975 6.004338 5.435867 48 H 2.665378 3.207380 3.967864 4.285574 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379469 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962751 4.917608 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827502 8.709908 8.492794 5.178799 5.218630 37 H 9.080943 8.294846 9.184127 5.563690 6.814659 38 H 10.967053 9.010664 10.799584 6.946745 8.936825 39 H 9.377423 7.290317 9.403252 4.963155 8.061239 40 H 7.075585 6.407624 7.500537 2.706093 5.604046 41 H 3.371138 5.065883 4.067405 3.174849 4.530691 42 H 3.392059 7.756087 4.611532 6.933903 6.070355 43 H 2.137623 7.874457 3.951329 6.553312 4.571486 44 H 2.793323 5.162500 2.691721 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550678 3.053244 46 H 4.261335 7.302313 6.149652 2.621642 3.063677 47 H 4.435081 8.525007 6.747801 3.870363 2.518515 48 H 3.081860 7.766871 5.619705 3.722213 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325020 0.000000 38 H 4.727346 2.463226 0.000000 39 H 6.303555 4.963368 4.306760 0.000000 40 H 4.756561 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735922 9.997381 7.251301 5.383623 42 H 11.086560 12.184443 13.837475 11.501707 9.447809 43 H 9.711802 11.111807 13.067866 11.482264 9.190512 44 H 5.969968 7.012797 8.966393 8.252776 6.073743 45 H 4.768269 5.425275 7.242651 6.626276 4.572228 46 H 5.815619 6.862957 8.427189 6.311185 3.969898 47 H 5.433519 7.013004 8.901685 7.516314 5.117758 48 H 6.732515 8.112567 9.909021 8.020433 5.636337 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524350 6.457601 6.095056 4.759626 4.398000 47 H 4.917467 6.927970 6.017024 4.916230 4.842946 48 H 3.562379 5.190809 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950803620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406860594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000029 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000364 -0.000003105 -0.000002000 2 9 -0.000000480 -0.000001490 -0.000000903 3 9 0.000002295 0.000002935 0.000001388 4 8 0.000000660 0.000000825 0.000000430 5 7 -0.000002016 0.000000781 0.000001070 6 7 -0.000002446 0.000001561 0.000001459 7 7 -0.000002840 0.000002455 0.000002176 8 7 0.000000341 -0.000000949 -0.000000699 9 7 0.000000055 0.000001671 0.000001161 10 6 -0.000002727 0.000002155 0.000002216 11 6 -0.000002597 0.000001008 0.000001300 12 6 -0.000001346 -0.000000216 0.000000111 13 6 0.000000018 -0.000000115 -0.000000131 14 6 0.000000872 -0.000001185 -0.000001080 15 6 0.000002346 -0.000001114 -0.000001303 16 6 0.000000498 -0.000001796 -0.000001117 17 6 -0.000000292 -0.000002768 -0.000001710 18 6 0.000000068 -0.000001565 -0.000001020 19 6 -0.000000073 0.000001228 0.000000703 20 6 -0.000000043 -0.000000807 -0.000000646 21 6 -0.000000781 -0.000001341 -0.000000722 22 6 -0.000000855 -0.000000631 -0.000000224 23 6 0.000000088 0.000000424 0.000000324 24 6 0.000000742 0.000000971 0.000000452 25 6 0.000000669 0.000000365 0.000000034 26 6 0.000000637 0.000000253 0.000000003 27 6 0.000001170 0.000001447 0.000000746 28 6 0.000001546 0.000001863 0.000000841 29 6 0.000001264 0.000001117 0.000000436 30 6 0.000000481 -0.000000000 -0.000000061 31 6 0.000000276 -0.000000437 -0.000000350 32 1 -0.000003049 0.000003108 0.000002782 33 1 -0.000002271 0.000000862 0.000001094 34 1 0.000000573 0.000000492 0.000000111 35 1 0.000000418 -0.000001983 -0.000001379 36 1 -0.000000829 -0.000003374 -0.000002039 37 1 -0.000001419 -0.000002216 -0.000001083 38 1 -0.000001385 -0.000001035 -0.000000336 39 1 0.000001362 0.000001854 0.000000890 40 1 0.000001352 0.000000648 0.000000165 41 1 0.000001539 0.000002039 0.000000969 42 1 0.000001506 0.000001474 0.000000597 43 1 0.000000237 -0.000000598 -0.000000454 44 1 -0.000001850 -0.000001050 -0.000000163 45 1 -0.000001743 -0.000000688 -0.000000087 46 1 0.000002829 -0.000000347 -0.000000882 47 1 0.000002846 -0.000001882 -0.000001899 48 1 0.000002719 -0.000000840 -0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000042 Search for a local minimum. Step number 120 out of a maximum of 270 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 120 DE= 1.77D-11 DEPred=-1.44D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.73417957D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 -0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 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 0.000022 0.000004 NO Predicted change in Energy=-1.276527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455996 9.486241 0.047731 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939414 7 7 0 2.715612 12.471320 4.466378 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469579 12.101877 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421200 10.051807 22 6 0 0.857890 5.858324 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357340 8.966504 25 6 0 1.297100 5.919476 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717449 5.999919 33 1 0 0.817820 12.487728 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985813 6.855589 10.483150 38 1 0 0.698103 5.838303 11.965387 39 1 0 3.166918 4.942184 8.552161 40 1 0 1.457200 5.942107 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963855 -0.886771 43 1 0 -1.539962 11.550721 0.427230 44 1 0 -0.972771 11.058206 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493767 2.823403 0.000000 6 N 5.907172 5.167368 6.061646 3.048718 1.349074 7 N 7.601610 5.285950 5.338776 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925616 10.063302 10 C 7.189294 5.813297 5.928082 3.984775 2.080283 11 C 6.561153 3.982412 5.028210 3.741039 1.345160 12 C 4.052708 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649725 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701045 8.665379 10.768243 6.001734 6.949256 22 C 6.075625 9.886392 11.546421 6.880408 7.851010 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249929 9.830218 5.534747 7.064535 25 C 4.973135 7.935799 8.914514 4.405272 6.053731 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546460 4.704042 3.122217 33 H 6.737329 3.365110 4.828209 4.230246 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674030 11.298865 6.505031 7.192857 38 H 6.777671 10.747574 12.586825 7.899432 8.690936 39 H 7.115921 9.693855 9.668464 5.729886 7.404571 40 H 4.910863 7.321493 7.922385 3.570880 5.580714 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312376 6.121514 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539683 2.600253 5.139530 47 H 3.519094 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203699 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391754 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554458 7.784805 2.454832 5.389839 6.772981 21 C 6.440162 8.698797 3.724344 4.831487 7.622092 22 C 7.152805 9.406114 4.867707 3.508834 8.222315 23 C 7.085741 9.284321 5.075384 2.592364 8.052061 24 C 6.288154 8.430484 4.238761 3.509921 7.248363 25 C 5.472107 7.641827 2.858099 4.832865 6.568505 26 C 3.967345 4.235142 4.396091 11.257937 4.550652 27 C 4.298814 4.257278 5.160077 11.410081 4.602551 28 C 5.365834 4.786301 6.515091 12.719897 5.417925 29 C 6.066674 5.267331 7.187959 13.816414 6.113400 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749572 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721526 8.153146 37 H 6.802017 9.024329 4.065725 5.637402 8.015149 38 H 7.972959 10.212854 5.828342 3.488893 9.013686 39 H 6.562224 8.578181 4.881148 3.491350 7.393053 40 H 5.092068 7.138179 2.510729 5.649224 6.155603 41 H 4.081899 4.318743 4.905996 10.595726 4.391005 42 H 7.004642 5.974129 8.264397 14.814774 6.922399 43 H 6.641731 5.939034 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892422 4.124868 45 H 2.521960 4.199696 2.742489 9.135011 3.758380 46 H 5.586613 6.843780 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030956 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611853 4.330141 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890330 9.230020 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284085 6.321266 6.463232 6.130109 6.765053 22 C 9.153073 7.397260 7.524137 7.324430 7.873302 23 C 9.153328 7.595892 7.556900 7.515573 7.904609 24 C 8.280366 6.770116 6.534338 6.570256 6.832692 25 C 7.315893 5.579831 5.285408 5.210332 5.525040 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140030 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344882 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158535 36 H 8.078763 5.685376 5.840863 4.953358 5.698309 37 H 8.525776 6.466324 6.754317 6.299347 7.053581 38 H 9.985309 8.252239 8.484249 8.258640 8.859304 39 H 8.535050 7.239682 6.881944 7.045992 7.166443 40 H 6.780936 5.113694 4.579134 4.582306 4.737389 41 H 3.848324 3.800559 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008222 8.765021 7.076466 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605401 13.830652 10.570263 43 H 6.509121 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955439 9.800545 6.064516 45 H 2.555790 3.869164 3.483058 8.044733 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422008 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001904 8.952580 7.852902 6.652477 27 C 8.630684 9.525117 9.274492 8.063492 6.994386 28 C 10.016994 10.909604 10.633865 9.402269 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323764 30 C 10.267617 11.364508 11.379548 10.294631 9.076255 31 C 8.911627 10.035006 10.112537 9.078760 7.825611 32 H 7.833497 8.262561 7.985592 7.237024 6.752390 33 H 9.006950 9.962065 10.018097 9.125010 8.078414 34 H 5.034721 5.924454 5.771273 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575011 7.312904 6.347455 42 H 11.860701 12.842024 12.663808 11.466456 10.364408 43 H 11.002208 12.151964 12.249967 11.210272 9.958381 44 H 7.010194 8.165106 8.485537 7.726568 6.498077 45 H 5.332105 6.430303 6.739190 6.041064 4.859685 46 H 6.416947 7.395893 7.258203 6.091587 4.864242 47 H 6.812166 7.961310 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426514 6.208425 6.996531 7.068755 33 H 3.021510 3.488301 3.856525 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018416 9.197711 37 H 8.273032 9.075977 10.449152 11.099932 10.460596 38 H 9.977494 10.544081 11.929468 12.766787 12.311237 39 H 8.079411 8.103774 9.386942 10.526612 10.514694 40 H 5.843033 6.072486 7.416207 8.426699 8.268099 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686162 4.787794 5.493330 5.259846 47 H 4.009939 4.749544 5.680969 6.004334 5.435865 48 H 2.665377 3.207376 3.967858 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917599 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492807 5.178802 5.218628 37 H 9.080971 8.294907 9.184183 5.563714 6.814669 38 H 10.967074 9.010715 10.799628 6.946764 8.936831 39 H 9.377405 7.290244 9.403203 4.963138 8.061234 40 H 7.075563 6.407547 7.500482 2.706060 5.604040 41 H 3.371138 5.065895 4.067395 3.174847 4.530689 42 H 3.392059 7.756104 4.611529 6.933902 6.070354 43 H 2.137623 7.874467 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550677 3.053242 46 H 4.261331 7.302312 6.149641 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735946 9.997402 7.251278 5.383592 42 H 11.086561 12.184470 13.837498 11.501686 9.447784 43 H 9.711804 11.111834 13.067889 11.482247 9.190492 44 H 5.969976 7.012840 8.966425 8.252747 6.073707 45 H 4.768278 5.425324 7.242685 6.626244 4.572185 46 H 5.815617 6.862952 8.427185 6.311199 3.969917 47 H 5.433509 7.012983 8.901668 7.516330 5.117781 48 H 6.732510 8.112565 9.909020 8.020442 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457592 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947801177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403858355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000027 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2389 2222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000159 -0.000003179 -0.000002050 2 9 -0.000000434 -0.000001540 -0.000000873 3 9 0.000002229 0.000002964 0.000001419 4 8 0.000000662 0.000000813 0.000000349 5 7 -0.000002085 0.000000737 0.000000864 6 7 -0.000002227 0.000001349 0.000001474 7 7 -0.000002900 0.000002174 0.000002077 8 7 0.000000459 -0.000000966 -0.000000709 9 7 -0.000000004 0.000001735 0.000001104 10 6 -0.000002847 0.000002453 0.000002282 11 6 -0.000002326 0.000001374 0.000001468 12 6 -0.000001532 -0.000000453 0.000000100 13 6 0.000000284 -0.000000075 -0.000000100 14 6 0.000000726 -0.000001355 -0.000000978 15 6 0.000002438 -0.000001051 -0.000001244 16 6 0.000000301 -0.000001597 -0.000001247 17 6 -0.000000460 -0.000002731 -0.000001691 18 6 -0.000000064 -0.000001510 -0.000001019 19 6 0.000000009 0.000001136 0.000000759 20 6 -0.000000032 -0.000000873 -0.000000493 21 6 -0.000000772 -0.000001294 -0.000000637 22 6 -0.000000694 -0.000000689 -0.000000262 23 6 -0.000000102 0.000000539 0.000000312 24 6 0.000000755 0.000000944 0.000000464 25 6 0.000000796 0.000000226 0.000000041 26 6 0.000000504 0.000000359 0.000000115 27 6 0.000001320 0.000001459 0.000000602 28 6 0.000001622 0.000001818 0.000000850 29 6 0.000001211 0.000001152 0.000000454 30 6 0.000000575 -0.000000014 -0.000000183 31 6 0.000000153 -0.000000372 -0.000000245 32 1 -0.000003102 0.000003103 0.000002742 33 1 -0.000002311 0.000000803 0.000001094 34 1 0.000000561 0.000000461 0.000000242 35 1 0.000000369 -0.000001962 -0.000001394 36 1 -0.000000739 -0.000003415 -0.000002042 37 1 -0.000001433 -0.000002148 -0.000001100 38 1 -0.000001379 -0.000001005 -0.000000362 39 1 0.000001338 0.000001834 0.000000893 40 1 0.000001323 0.000000662 0.000000074 41 1 0.000001542 0.000002032 0.000000971 42 1 0.000001500 0.000001467 0.000000620 43 1 0.000000244 -0.000000608 -0.000000454 44 1 -0.000001882 -0.000000999 -0.000000281 45 1 -0.000001776 -0.000000681 0.000000002 46 1 0.000002796 -0.000000354 -0.000000899 47 1 0.000002826 -0.000001891 -0.000001908 48 1 0.000002720 -0.000000834 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000026 Search for a local minimum. Step number 121 out of a maximum of 270 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 121 DE= -1.23D-11 DEPred=-1.28D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.14458644D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001100 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.375571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980906 6.702272 2 9 0 -2.021072 10.794849 2.824871 3 9 0 2.456002 9.486250 0.047735 4 8 0 1.048790 8.394539 4.499218 5 7 0 1.085110 11.153079 5.099840 6 7 0 2.101564 10.866822 5.939411 7 7 0 2.715605 12.471326 4.466381 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815387 4.272243 11.916709 10 6 0 3.051862 11.684262 5.520921 11 6 0 1.469572 12.101882 4.227248 12 6 0 -0.145205 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319434 4.369445 15 6 0 -1.374615 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295687 8.059296 18 6 0 -0.887686 7.036533 7.763088 19 6 0 3.017360 4.743805 11.213988 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089394 6.421219 10.051808 22 6 0 0.857899 5.858343 10.892275 23 6 0 2.035992 5.322358 10.351026 24 6 0 2.253843 5.357320 8.966501 25 6 0 1.297090 5.919457 8.134984 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807273 0.734077 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143916 32 1 0 4.021022 11.717453 5.999917 33 1 0 0.817810 12.487733 3.456412 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243731 8.952912 4.122442 36 1 0 -2.739548 7.102790 8.976852 37 1 0 -0.985796 6.855625 10.483151 38 1 0 0.698120 5.838337 11.965389 39 1 0 3.166901 4.942149 8.552157 40 1 0 1.457183 5.942074 7.062405 41 1 0 1.969914 8.712422 2.474866 42 1 0 0.533517 10.963862 -0.886768 43 1 0 -1.539961 11.550722 0.427232 44 1 0 -0.972774 11.058202 4.869080 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494569 6.482808 3.647959 47 1 0 -2.270152 6.489642 3.598490 48 1 0 -1.344986 7.410122 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411577 3.866806 5.493763 2.823404 0.000000 6 N 5.907171 5.167366 6.061638 3.048717 1.349074 7 N 7.601608 5.285948 5.338774 4.404491 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344013 9 N 9.345494 12.620229 13.034813 8.925613 10.063301 10 C 7.189293 5.813295 5.928075 3.984777 2.080283 11 C 6.561149 3.982410 5.028210 3.741044 1.345160 12 C 4.052705 3.007084 5.792978 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744770 3.804662 5.649729 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298881 9.522402 4.944301 5.868539 18 C 2.542001 6.308367 8.758312 4.030752 5.284956 19 C 8.184973 11.505574 12.144592 7.892482 9.066157 20 C 3.980358 7.582251 9.429883 4.688936 5.977462 21 C 4.701046 8.665370 10.768237 6.001726 6.949240 22 C 6.075625 9.886384 11.546415 6.880401 7.850997 23 C 6.760273 10.151401 11.120800 6.682554 7.904203 24 C 6.290454 9.249932 9.830225 5.534751 7.064547 25 C 4.973134 7.935802 8.914521 4.405279 6.053746 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574697 28 C 7.601942 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052136 30 C 6.923782 2.347130 3.613629 4.795718 4.636489 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980751 6.887600 6.546451 4.704043 3.122217 33 H 6.737324 3.365109 4.828214 4.230252 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005775 6.787052 37 H 4.427398 8.674016 11.298853 6.505018 7.192830 38 H 6.777672 10.747562 12.586814 7.899421 8.690915 39 H 7.115920 9.693862 9.668476 5.729896 7.404593 40 H 4.910860 7.321502 7.922400 3.570896 5.580742 41 H 6.562427 4.515194 2.593464 2.246669 3.691907 42 H 8.885289 4.508963 2.598573 5.989638 6.014942 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113807 2.312375 6.121511 3.364315 2.072953 45 H 3.469326 3.842016 6.736499 2.721302 2.045092 46 H 4.222536 4.647729 5.539689 2.600253 5.139531 47 H 3.519098 4.381247 6.627522 3.931325 5.937969 48 H 4.645656 3.477943 4.927409 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377215 0.000000 9 N 9.063871 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270288 4.339883 2.937315 9.935288 4.233389 14 C 4.596665 5.838250 2.467564 10.020661 5.688423 15 C 5.702622 6.830599 3.157551 10.329335 6.704326 16 C 4.700648 6.391755 1.303979 8.880388 5.958215 17 C 5.980251 7.992142 2.304925 7.760410 7.300746 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133338 10.263325 6.471872 1.163200 8.976756 20 C 5.554458 7.784805 2.454832 5.389838 6.772982 21 C 6.440146 8.698781 3.724342 4.831487 7.622076 22 C 7.152791 9.406100 4.867706 3.508834 8.222301 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288169 8.430503 4.238762 3.509920 7.248382 25 C 5.472124 7.641846 2.858100 4.832864 6.568525 26 C 3.967341 4.235141 4.396091 11.257935 4.550649 27 C 4.298808 4.257277 5.160078 11.410079 4.602547 28 C 5.365827 4.786298 6.515091 12.719895 5.417919 29 C 6.066668 5.267327 7.187959 13.816412 6.113394 30 C 5.836932 5.245076 6.664132 13.699682 6.073657 31 C 4.857160 4.749570 5.331943 12.486020 5.343217 32 H 2.100370 2.150389 6.316529 9.512196 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967927 1.880402 8.087026 4.335210 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843270 8.883931 3.348751 7.721524 8.153145 37 H 6.801990 9.024300 4.065721 5.637403 8.015120 38 H 7.972937 10.212830 5.828340 3.488893 9.013662 39 H 6.562250 8.578213 4.881150 3.491349 7.393085 40 H 5.092100 7.138214 2.510732 5.649224 6.155639 41 H 4.081893 4.318743 4.905997 10.595724 4.391001 42 H 7.004635 5.974124 8.264396 14.814771 6.922392 43 H 6.641727 5.939030 7.426099 14.617253 6.859179 44 H 3.260949 3.970292 4.054736 10.892420 4.124868 45 H 2.521962 4.199696 2.742488 9.135009 3.758381 46 H 5.586612 6.843784 2.960710 9.583034 6.568126 47 H 6.614493 7.835276 3.473845 10.542458 7.681383 48 H 6.030953 6.810603 4.158687 11.273441 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731832 4.781985 3.914749 4.692568 18 C 6.611852 4.330138 4.227555 3.662337 4.346442 19 C 10.264087 8.881978 8.853048 8.890328 9.230018 20 C 7.309188 5.297182 5.226716 4.916640 5.465132 21 C 8.284069 6.321253 6.463224 6.130107 6.765055 22 C 9.153060 7.397248 7.524130 7.324428 7.873303 23 C 9.153329 7.595890 7.556897 7.515572 7.904608 24 C 8.280381 6.770124 6.534342 6.570257 6.832688 25 C 7.315909 5.579840 5.285413 5.210333 5.525036 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688790 28 C 4.181297 4.690719 3.804158 4.784549 4.699153 29 C 4.497784 5.047838 4.346676 5.135767 5.140033 30 C 4.211040 4.366356 3.844355 4.425841 4.668440 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803422 5.819476 34 H 4.344887 2.658617 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078759 5.685372 5.840862 4.953359 5.698311 37 H 8.525748 6.466302 6.754303 6.299342 7.053584 38 H 9.985287 8.252222 8.484238 8.258637 8.859307 39 H 8.535077 7.239697 6.881953 7.045994 7.166439 40 H 6.780966 5.113714 4.579147 4.582309 4.737382 41 H 3.848327 3.800558 2.722160 3.875283 3.838665 42 H 5.322071 6.092904 5.430977 6.189673 6.111665 43 H 4.878645 5.049174 4.694441 5.099552 5.382006 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707142 27 C 4.869414 7.215875 6.518810 10.425981 7.312501 28 C 6.129794 8.516888 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815135 9.497481 30 C 5.864280 8.200381 7.933934 12.645333 9.045846 31 C 4.513290 6.828553 6.574299 11.409048 7.713492 32 H 6.746703 7.906518 7.008223 8.765024 7.076468 33 H 5.678326 7.567048 7.153444 11.179733 8.001359 34 H 2.419864 4.139244 3.115771 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747126 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048281 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544645 9.826013 44 H 3.363225 5.083680 4.955436 9.800543 6.064514 45 H 2.555790 3.869160 3.483055 8.044731 4.413089 46 H 2.756332 4.799409 4.170783 8.520714 5.052545 47 H 2.703542 4.533565 4.422011 9.434064 5.597925 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001896 8.952578 7.852906 6.652482 27 C 8.630677 9.525110 9.274491 8.063498 6.994392 28 C 10.016986 10.909597 10.633864 9.402274 8.360069 29 C 10.782020 11.775739 11.626898 10.449284 9.323770 30 C 10.267609 11.364501 11.379546 10.294635 9.076260 31 C 8.911619 10.034998 10.112535 9.078764 7.825616 32 H 7.833482 8.262547 7.985595 7.237046 6.752412 33 H 9.006934 9.962052 10.018097 9.125024 8.078428 34 H 5.034713 5.924447 5.771270 4.663891 3.474748 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939964 4.261352 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179267 8.957406 8.575010 7.312910 6.347463 42 H 11.860693 12.842017 12.663806 11.466461 10.364413 43 H 11.002200 12.151956 12.249965 11.210276 9.958385 44 H 7.010181 8.165095 8.485535 7.726575 6.498085 45 H 5.332091 6.430291 6.739188 6.041072 4.859695 46 H 6.416949 7.395893 7.258201 6.091582 4.864237 47 H 6.812173 7.961316 8.093342 7.110853 5.799148 48 H 7.819359 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426509 6.208418 6.996524 7.068749 33 H 3.021514 3.488306 3.856530 3.849268 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197710 37 H 8.273019 9.075965 10.449139 11.099919 10.460582 38 H 9.977484 10.544070 11.929458 12.766775 12.311226 39 H 8.079421 8.103784 9.386953 10.526623 10.514703 40 H 5.843046 6.072500 7.416220 8.426711 8.268110 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954011 4.025623 45 H 3.453067 4.465901 5.684473 6.107763 5.412154 46 H 3.330319 3.686166 4.787799 5.493334 5.259848 47 H 4.009940 4.749546 5.680972 6.004335 5.435866 48 H 2.665377 3.207378 3.967860 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962749 4.917604 0.000000 35 H 2.820978 7.100333 4.723514 3.483238 0.000000 36 H 7.827503 8.709912 8.492802 5.178800 5.218629 37 H 9.080957 8.294878 9.184155 5.563702 6.814664 38 H 10.967063 9.010691 10.799606 6.946754 8.936828 39 H 9.377414 7.290281 9.403227 4.963146 8.061237 40 H 7.075574 6.407586 7.500509 2.706076 5.604043 41 H 3.371138 5.065890 4.067401 3.174849 4.530690 42 H 3.392059 7.756096 4.611531 6.933902 6.070354 43 H 2.137623 7.874462 3.951330 6.553312 4.571486 44 H 2.793324 5.162500 2.691724 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053243 46 H 4.261333 7.302313 6.149647 2.621643 3.063677 47 H 4.435081 8.525006 6.747799 3.870363 2.518516 48 H 3.081859 7.766873 5.619702 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325010 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735935 9.997392 7.251290 5.383608 42 H 11.086560 12.184456 13.837486 11.501697 9.447796 43 H 9.711803 11.111820 13.067877 11.482255 9.190502 44 H 5.969973 7.012819 8.966409 8.252761 6.073725 45 H 4.768275 5.425300 7.242668 6.626260 4.572206 46 H 5.815618 6.862954 8.427187 6.311192 3.969908 47 H 5.433513 7.012993 8.901676 7.516323 5.117770 48 H 6.732512 8.112566 9.909020 8.020438 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950427 4.504918 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524345 6.457596 6.095054 4.759627 4.397999 47 H 4.917463 6.927967 6.017024 4.916231 4.842946 48 H 3.562377 5.190805 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949381228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405438298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000014 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1353 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000268 -0.000003144 -0.000002008 2 9 -0.000000479 -0.000001499 -0.000000903 3 9 0.000002258 0.000002950 0.000001406 4 8 0.000000652 0.000000830 0.000000375 5 7 -0.000002066 0.000000716 0.000000989 6 7 -0.000002354 0.000001500 0.000001499 7 7 -0.000002868 0.000002335 0.000002178 8 7 0.000000421 -0.000000961 -0.000000730 9 7 0.000000037 0.000001690 0.000001145 10 6 -0.000002770 0.000002273 0.000002188 11 6 -0.000002450 0.000001183 0.000001363 12 6 -0.000001423 -0.000000316 0.000000123 13 6 0.000000133 -0.000000101 -0.000000107 14 6 0.000000823 -0.000001263 -0.000001035 15 6 0.000002380 -0.000001089 -0.000001279 16 6 0.000000403 -0.000001714 -0.000001163 17 6 -0.000000402 -0.000002746 -0.000001697 18 6 -0.000000002 -0.000001538 -0.000001020 19 6 -0.000000124 0.000001246 0.000000650 20 6 -0.000000033 -0.000000832 -0.000000581 21 6 -0.000000792 -0.000001328 -0.000000648 22 6 -0.000000736 -0.000000688 -0.000000270 23 6 0.000000067 0.000000439 0.000000359 24 6 0.000000746 0.000000962 0.000000536 25 6 0.000000756 0.000000302 0.000000016 26 6 0.000000598 0.000000290 0.000000048 27 6 0.000001230 0.000001451 0.000000687 28 6 0.000001583 0.000001845 0.000000833 29 6 0.000001237 0.000001130 0.000000454 30 6 0.000000524 -0.000000008 -0.000000112 31 6 0.000000234 -0.000000405 -0.000000326 32 1 -0.000003081 0.000003102 0.000002764 33 1 -0.000002303 0.000000837 0.000001077 34 1 0.000000554 0.000000489 0.000000161 35 1 0.000000403 -0.000001978 -0.000001382 36 1 -0.000000790 -0.000003389 -0.000002042 37 1 -0.000001431 -0.000002192 -0.000001098 38 1 -0.000001397 -0.000001022 -0.000000353 39 1 0.000001344 0.000001857 0.000000882 40 1 0.000001335 0.000000660 0.000000124 41 1 0.000001540 0.000002035 0.000000974 42 1 0.000001504 0.000001470 0.000000607 43 1 0.000000240 -0.000000602 -0.000000454 44 1 -0.000001856 -0.000001027 -0.000000207 45 1 -0.000001752 -0.000000678 -0.000000048 46 1 0.000002817 -0.000000348 -0.000000887 47 1 0.000002837 -0.000001887 -0.000001903 48 1 0.000002719 -0.000000838 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000026 Search for a local minimum. Step number 122 out of a maximum of 270 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 122 DE= 3.87D-11 DEPred=-3.38D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.55271440D-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= 2.67625263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001464 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.275771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702273 2 9 0 -2.021071 10.794855 2.824871 3 9 0 2.455994 9.486238 0.047730 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085114 11.153080 5.099839 6 7 0 2.101566 10.866824 5.939413 7 7 0 2.715614 12.471318 4.466376 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815387 4.272244 11.916711 10 6 0 3.051867 11.684258 5.520919 11 6 0 1.469581 12.101877 4.227242 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387756 8.319439 4.369448 15 6 0 -1.374619 7.097058 3.444434 16 6 0 -1.518756 7.871979 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089406 6.421194 10.051807 22 6 0 0.857887 5.858318 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253855 5.357347 8.966505 25 6 0 1.297103 5.919483 8.134988 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328120 2.028191 28 6 0 1.343968 9.807266 0.734073 29 6 0 0.385398 10.606018 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021028 11.717448 5.999916 33 1 0 0.817822 12.487727 3.456404 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952918 4.122446 36 1 0 -2.739551 7.102788 8.976852 37 1 0 -0.985819 6.855578 10.483149 38 1 0 0.698097 5.838291 11.965386 39 1 0 3.166923 4.942196 8.552163 40 1 0 1.457206 5.942118 7.062411 41 1 0 1.969910 8.712417 2.474863 42 1 0 0.533512 10.963853 -0.886772 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972770 11.058207 4.869081 45 1 0 -0.281766 10.076405 6.174459 46 1 0 -0.494573 6.482812 3.647960 47 1 0 -2.270156 6.489647 3.598495 48 1 0 -1.344993 7.410126 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866806 5.493768 2.823403 0.000000 6 N 5.907175 5.167367 6.061647 3.048718 1.349074 7 N 7.601613 5.285949 5.338777 4.404486 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034815 8.925615 10.063302 10 C 7.189297 5.813297 5.928083 3.984775 2.080283 11 C 6.561155 3.982411 5.028210 3.741039 1.345160 12 C 4.052710 3.007085 5.792980 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744767 3.804663 5.649724 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944303 5.868545 18 C 2.542001 6.308370 8.758312 4.030754 5.284960 19 C 8.184974 11.505576 12.144594 7.892484 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977465 21 C 4.701045 8.665381 10.768246 6.001736 6.949261 22 C 6.075625 9.886394 11.546423 6.880410 7.851015 23 C 6.760274 10.151404 11.120802 6.682556 7.904205 24 C 6.290455 9.249927 9.830217 5.534745 7.064531 25 C 4.973136 7.935797 8.914512 4.405270 6.053727 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980754 6.887601 6.546461 4.704042 3.122217 33 H 6.737331 3.365109 4.828209 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787058 37 H 4.427397 8.674034 11.298869 6.505035 7.192866 38 H 6.777671 10.747577 12.586828 7.899435 8.690943 39 H 7.115922 9.693852 9.668460 5.729882 7.404563 40 H 4.910863 7.321489 7.922381 3.570874 5.580705 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113813 2.312376 6.121514 3.364315 2.072954 45 H 3.469332 3.842016 6.736501 2.721301 2.045092 46 H 4.222534 4.647729 5.539682 2.600253 5.139530 47 H 3.519092 4.381250 6.627518 3.931325 5.937969 48 H 4.645653 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203700 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830596 3.157552 10.329337 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992147 2.304925 7.760410 7.300751 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554460 7.784806 2.454832 5.389838 6.772982 21 C 6.440168 8.698804 3.724344 4.831487 7.622099 22 C 7.152810 9.406120 4.867708 3.508833 8.222322 23 C 7.085741 9.284321 5.075384 2.592364 8.052062 24 C 6.288149 8.430479 4.238760 3.509920 7.248358 25 C 5.472101 7.641822 2.858098 4.832864 6.568500 26 C 3.967345 4.235141 4.396091 11.257937 4.550651 27 C 4.298815 4.257278 5.160077 11.410081 4.602551 28 C 5.365835 4.786301 6.515090 12.719897 5.417926 29 C 6.066675 5.267331 7.187959 13.816414 6.113400 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149867 6.099334 12.167842 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843275 8.883937 3.348751 7.721526 8.153151 37 H 6.802028 9.024340 4.065726 5.637402 8.015160 38 H 7.972968 10.212863 5.828343 3.488893 9.013695 39 H 6.562215 8.578171 4.881147 3.491350 7.393043 40 H 5.092058 7.138168 2.510728 5.649224 6.155592 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004642 5.974129 8.264396 14.814774 6.922399 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586614 6.843779 2.960712 9.583038 6.568124 47 H 6.614494 7.835274 3.473845 10.542458 7.681382 48 H 6.030956 6.810602 4.158689 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159683 4.731838 4.781987 3.914749 4.692565 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230020 20 C 7.309189 5.297185 5.226718 4.916641 5.465132 21 C 8.284091 6.321270 6.463235 6.130110 6.765052 22 C 9.153078 7.397263 7.524139 7.324431 7.873301 23 C 9.153329 7.595892 7.556900 7.515573 7.904610 24 C 8.280362 6.770113 6.534336 6.570256 6.832693 25 C 7.315889 5.579827 5.285406 5.210331 5.525041 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699149 29 C 4.497785 5.047840 4.346676 5.135766 5.140030 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344882 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170312 1.093160 2.158535 36 H 8.078767 5.685378 5.840864 4.953358 5.698308 37 H 8.525785 6.466331 6.754321 6.299348 7.053580 38 H 9.985317 8.252244 8.484252 8.258641 8.859304 39 H 8.535042 7.239677 6.881940 7.045991 7.166445 40 H 6.780926 5.113687 4.579129 4.582304 4.737391 41 H 3.848324 3.800560 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189672 6.111662 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716913 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697227 29 C 6.577029 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513291 6.828555 6.574302 11.409050 7.713494 32 H 6.746702 7.906521 7.008224 8.765021 7.076467 33 H 5.678327 7.567055 7.153447 11.179733 8.001361 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673396 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509121 8.763071 8.638182 13.544647 9.826015 44 H 3.363226 5.083686 4.955440 9.800544 6.064517 45 H 2.555791 3.869166 3.483059 8.044732 4.413092 46 H 2.756332 4.799407 4.170784 8.520717 5.052546 47 H 2.703541 4.533559 4.422008 9.434063 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969650 9.001906 8.952580 7.852900 6.652475 27 C 8.630687 9.525119 9.274492 8.063490 6.994384 28 C 10.016996 10.909606 10.633866 9.402267 8.360060 29 C 10.782030 11.775748 11.626900 10.449278 9.323762 30 C 10.267619 11.364510 11.379548 10.294629 9.076253 31 C 8.911630 10.035008 10.112537 9.078759 7.825609 32 H 7.833505 8.262568 7.985593 7.237019 6.752385 33 H 9.006955 9.962070 10.018097 9.125006 8.078409 34 H 5.034723 5.924456 5.771273 4.663885 3.474740 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957414 8.575011 7.312902 6.347453 42 H 11.860703 12.842026 12.663808 11.466454 10.364406 43 H 11.002210 12.151966 12.249967 11.210270 9.958379 44 H 7.010198 8.165109 8.485537 7.726565 6.498074 45 H 5.332110 6.430306 6.739190 6.041060 4.859681 46 H 6.416947 7.395892 7.258204 6.091589 4.864243 47 H 6.812165 7.961309 8.093341 7.110859 5.799155 48 H 7.819359 8.911868 8.890888 7.766402 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208426 6.996531 7.068755 33 H 3.021509 3.488300 3.856525 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273036 9.075981 10.449156 11.099937 10.460600 38 H 9.977498 10.544084 11.929472 12.766790 12.311241 39 H 8.079408 8.103770 9.386938 10.526609 10.514691 40 H 5.843029 6.072482 7.416202 8.426695 8.268095 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493329 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917599 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827506 8.709917 8.492810 5.178802 5.218628 37 H 9.080975 8.294919 9.184192 5.563717 6.814670 38 H 10.967078 9.010726 10.799635 6.946766 8.936832 39 H 9.377402 7.290233 9.403196 4.963134 8.061233 40 H 7.075559 6.407536 7.500473 2.706055 5.604038 41 H 3.371138 5.065896 4.067394 3.174848 4.530688 42 H 3.392059 7.756104 4.611529 6.933902 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571486 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149641 2.621643 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081858 7.766875 5.619698 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324999 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735950 9.997406 7.251274 5.383587 42 H 11.086561 12.184474 13.837501 11.501683 9.447780 43 H 9.711805 11.111838 13.067892 11.482243 9.190488 44 H 5.969978 7.012847 8.966430 8.252742 6.073701 45 H 4.768282 5.425332 7.242691 6.626239 4.572178 46 H 5.815615 6.862951 8.427185 6.311201 3.969920 47 H 5.433506 7.012980 8.901666 7.516333 5.117785 48 H 6.732509 8.112564 9.909019 8.020444 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457591 6.095051 4.759627 4.397999 47 H 4.917460 6.927965 6.017024 4.916232 4.842945 48 H 3.562375 5.190802 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947376474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403433671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3117 1519. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000193 -0.000003181 -0.000002029 2 9 -0.000000465 -0.000001529 -0.000000861 3 9 0.000002237 0.000002962 0.000001414 4 8 0.000000645 0.000000806 0.000000360 5 7 -0.000002074 0.000000664 0.000000952 6 7 -0.000002299 0.000001408 0.000001420 7 7 -0.000002820 0.000002219 0.000002155 8 7 0.000000465 -0.000000963 -0.000000728 9 7 -0.000000026 0.000001744 0.000001085 10 6 -0.000002824 0.000002430 0.000002234 11 6 -0.000002385 0.000001320 0.000001450 12 6 -0.000001498 -0.000000404 0.000000117 13 6 0.000000259 -0.000000086 -0.000000112 14 6 0.000000755 -0.000001330 -0.000001008 15 6 0.000002432 -0.000001049 -0.000001246 16 6 0.000000347 -0.000001631 -0.000001201 17 6 -0.000000499 -0.000002722 -0.000001683 18 6 -0.000000031 -0.000001511 -0.000001063 19 6 0.000000098 0.000001091 0.000000841 20 6 -0.000000007 -0.000000886 -0.000000463 21 6 -0.000000820 -0.000001273 -0.000000684 22 6 -0.000000778 -0.000000652 -0.000000247 23 6 -0.000000063 0.000000516 0.000000313 24 6 0.000000758 0.000000954 0.000000399 25 6 0.000000749 0.000000263 -0.000000001 26 6 0.000000506 0.000000351 0.000000105 27 6 0.000001287 0.000001466 0.000000623 28 6 0.000001615 0.000001822 0.000000853 29 6 0.000001211 0.000001152 0.000000458 30 6 0.000000565 -0.000000014 -0.000000168 31 6 0.000000225 -0.000000405 -0.000000276 32 1 -0.000003100 0.000003103 0.000002746 33 1 -0.000002332 0.000000819 0.000001063 34 1 0.000000569 0.000000467 0.000000227 35 1 0.000000370 -0.000001965 -0.000001391 36 1 -0.000000741 -0.000003410 -0.000002046 37 1 -0.000001413 -0.000002158 -0.000001104 38 1 -0.000001377 -0.000001005 -0.000000326 39 1 0.000001357 0.000001822 0.000000887 40 1 0.000001321 0.000000654 0.000000101 41 1 0.000001540 0.000002034 0.000000970 42 1 0.000001501 0.000001469 0.000000615 43 1 0.000000242 -0.000000606 -0.000000456 44 1 -0.000001878 -0.000001002 -0.000000272 45 1 -0.000001771 -0.000000670 -0.000000023 46 1 0.000002796 -0.000000352 -0.000000898 47 1 0.000002825 -0.000001895 -0.000001909 48 1 0.000002720 -0.000000837 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000022 Search for a local minimum. Step number 123 out of a maximum of 270 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 123 DE= -1.00D-11 DEPred=-5.28D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.22028454D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001085 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05278 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00000 0.00000 2.58211 D16 0.53274 0.00000 0.00000 0.00000 0.00000 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 -0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 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=-3.115531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702271 2 9 0 -2.021072 10.794851 2.824871 3 9 0 2.455999 9.486247 0.047733 4 8 0 1.048789 8.394539 4.499217 5 7 0 1.085112 11.153078 5.099841 6 7 0 2.101564 10.866820 5.939413 7 7 0 2.715609 12.471322 4.466382 8 7 0 -0.528668 7.361638 6.475025 9 7 0 3.815388 4.272246 11.916710 10 6 0 3.051864 11.684258 5.520922 11 6 0 1.469575 12.101879 4.227247 12 6 0 -0.145204 10.402452 5.142132 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319436 4.369446 15 6 0 -1.374617 7.097055 3.444432 16 6 0 -1.518757 7.871976 5.797058 17 6 0 -2.201516 7.295685 8.059295 18 6 0 -0.887686 7.036533 7.763088 19 6 0 3.017361 4.743808 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089397 6.421213 10.051807 22 6 0 0.857897 5.858338 10.892275 23 6 0 2.035993 5.322360 10.351026 24 6 0 2.253846 5.357329 8.966502 25 6 0 1.297094 5.919464 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807272 0.734075 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021024 11.717448 5.999919 33 1 0 0.817815 12.487731 3.456411 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952914 4.122443 36 1 0 -2.739550 7.102786 8.976851 37 1 0 -0.985802 6.855613 10.483150 38 1 0 0.698115 5.838327 11.965388 39 1 0 3.166907 4.942163 8.552159 40 1 0 1.457189 5.942085 7.062406 41 1 0 1.969913 8.712420 2.474865 42 1 0 0.533515 10.963860 -0.886768 43 1 0 -1.539961 11.550723 0.427232 44 1 0 -0.972772 11.058203 4.869079 45 1 0 -0.281770 10.076402 6.174459 46 1 0 -0.494571 6.482809 3.647959 47 1 0 -2.270155 6.489644 3.598490 48 1 0 -1.344988 7.410124 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866806 5.493764 2.823404 0.000000 6 N 5.907173 5.167367 6.061641 3.048717 1.349074 7 N 7.601610 5.285949 5.338775 4.404489 2.190333 8 N 2.553900 5.228561 7.398127 2.731130 4.344011 9 N 9.345495 12.620229 13.034813 8.925613 10.063298 10 C 7.189295 5.813297 5.928078 3.984777 2.080283 11 C 6.561153 3.982412 5.028210 3.741043 1.345160 12 C 4.052708 3.007084 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985713 5.900263 2.441154 3.831199 15 C 3.744768 3.804662 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944302 5.868541 18 C 2.542001 6.308368 8.758312 4.030753 5.284956 19 C 8.184973 11.505573 12.144592 7.892482 9.066154 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665372 10.768239 6.001728 6.949244 22 C 6.075625 9.886385 11.546417 6.880403 7.850999 23 C 6.760273 10.151401 11.120801 6.682554 7.904201 24 C 6.290454 9.249930 9.830223 5.534749 7.064540 25 C 4.973134 7.935800 8.914519 4.405276 6.053739 26 C 5.253766 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591255 1.356130 4.072672 3.683523 3.629769 32 H 7.980752 6.887601 6.546455 4.704042 3.122217 33 H 6.737328 3.365110 4.828212 4.230250 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427398 8.674019 11.298857 6.505022 7.192838 38 H 6.777672 10.747565 12.586818 7.899424 8.690920 39 H 7.115920 9.693859 9.668472 5.729892 7.404583 40 H 4.910861 7.321498 7.922395 3.570890 5.580730 41 H 6.562428 4.515194 2.593464 2.246669 3.691908 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113811 2.312374 6.121511 3.364315 2.072954 45 H 3.469329 3.842015 6.736500 2.721302 2.045092 46 H 4.222534 4.647729 5.539687 2.600253 5.139531 47 H 3.519095 4.381248 6.627521 3.931325 5.937969 48 H 4.645655 3.477943 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063867 11.132913 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819724 0.000000 11 C 2.203699 1.321466 5.613855 11.222024 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465220 13 C 3.270288 4.339883 2.937315 9.935287 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980252 7.992144 2.304926 7.760410 7.300747 18 C 5.189654 7.306774 1.376115 6.856585 6.492204 19 C 8.133334 10.263320 6.471872 1.163200 8.976750 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440149 8.698785 3.724342 4.831487 7.622078 22 C 7.152793 9.406102 4.867706 3.508833 8.222303 23 C 7.085737 9.284318 5.075384 2.592364 8.052058 24 C 6.288160 8.430493 4.238761 3.509920 7.248372 25 C 5.472115 7.641837 2.858100 4.832864 6.568515 26 C 3.967342 4.235142 4.396091 11.257934 4.550650 27 C 4.298810 4.257278 5.160078 11.410079 4.602548 28 C 5.365829 4.786299 6.515091 12.719895 5.417922 29 C 6.066670 5.267329 7.187958 13.816412 6.113397 30 C 5.836934 5.245078 6.664132 13.699681 6.073659 31 C 4.857161 4.749571 5.331943 12.486020 5.343219 32 H 2.100370 2.150389 6.316526 9.512189 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226169 4.967925 1.880402 8.087026 4.335208 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843272 8.883933 3.348751 7.721524 8.153147 37 H 6.801997 9.024308 4.065722 5.637403 8.015127 38 H 7.972941 10.212835 5.828341 3.488893 9.013667 39 H 6.562237 8.578198 4.881149 3.491349 7.393070 40 H 5.092087 7.138199 2.510732 5.649224 6.155624 41 H 4.081894 4.318743 4.905996 10.595724 4.391003 42 H 7.004637 5.974127 8.264396 14.814771 6.922395 43 H 6.641729 5.939032 7.426099 14.617253 6.859181 44 H 3.260948 3.970292 4.054736 10.892419 4.124868 45 H 2.521961 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843783 2.960711 9.583036 6.568126 47 H 6.614493 7.835275 3.473846 10.542460 7.681383 48 H 6.030953 6.810603 4.158688 11.273443 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159679 4.731835 4.781986 3.914749 4.692567 18 C 6.611852 4.330139 4.227555 3.662337 4.346442 19 C 10.264084 8.881977 8.853048 8.890329 9.230020 20 C 7.309186 5.297182 5.226716 4.916640 5.465133 21 C 8.284073 6.321257 6.463226 6.130107 6.765055 22 C 9.153062 7.397251 7.524132 7.324429 7.873303 23 C 9.153326 7.595889 7.556897 7.515572 7.904609 24 C 8.280373 6.770120 6.534340 6.570257 6.832691 25 C 7.315902 5.579836 5.285411 5.210333 5.525038 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690720 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366357 3.844355 4.425841 4.668439 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803422 5.819475 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685375 5.840863 4.953359 5.698310 37 H 8.525756 6.466308 6.754307 6.299343 7.053583 38 H 9.985292 8.252227 8.484241 8.258638 8.859307 39 H 8.535065 7.239691 6.881949 7.045993 7.166441 40 H 6.780954 5.113706 4.579142 4.582308 4.737386 41 H 3.848326 3.800558 2.722160 3.875283 3.838664 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878647 5.049174 4.694441 5.099552 5.382006 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980585 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148158 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707142 27 C 4.869413 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864281 8.200382 7.933935 12.645332 9.045846 31 C 4.513291 6.828554 6.574300 11.409048 7.713492 32 H 6.746702 7.906518 7.008222 8.765017 7.076464 33 H 5.678327 7.567050 7.153444 11.179730 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509121 8.763070 8.638180 13.544644 9.826013 44 H 3.363226 5.083683 4.955437 9.800542 6.064515 45 H 2.555790 3.869163 3.483056 8.044730 4.413090 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703542 4.533563 4.422011 9.434065 5.597926 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952578 7.852904 6.652480 27 C 8.630679 9.525112 9.274491 8.063495 6.994390 28 C 10.016989 10.909599 10.633864 9.402272 8.360066 29 C 10.782022 11.775741 11.626898 10.449282 9.323767 30 C 10.267611 11.364502 11.379546 10.294633 9.076258 31 C 8.911621 10.035000 10.112535 9.078762 7.825613 32 H 7.833484 8.262548 7.985589 7.237034 6.752401 33 H 9.006938 9.962054 10.018094 9.125017 8.078421 34 H 5.034715 5.924449 5.771270 4.663889 3.474745 35 H 6.797649 8.063940 8.384045 7.524716 6.151403 36 H 2.939963 4.261352 5.278644 5.289682 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312908 6.347460 42 H 11.860696 12.842018 12.663806 11.466459 10.364411 43 H 11.002202 12.151958 12.249964 11.210274 9.958384 44 H 7.010185 8.165098 8.485535 7.726572 6.498082 45 H 5.332095 6.430294 6.739187 6.041068 4.859691 46 H 6.416949 7.395894 7.258203 6.091585 4.864240 47 H 6.812172 7.961315 8.093343 7.110856 5.799151 48 H 7.819360 8.911868 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208421 6.996527 7.068752 33 H 3.021513 3.488304 3.856528 3.849267 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273023 9.075969 10.449143 11.099923 10.460586 38 H 9.977486 10.544073 11.929461 12.766778 12.311229 39 H 8.079417 8.103780 9.386949 10.526619 10.514700 40 H 5.843041 6.072495 7.416215 8.426707 8.268106 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954010 4.025623 45 H 3.453068 4.465902 5.684473 6.107764 5.412154 46 H 3.330318 3.686165 4.787798 5.493333 5.259848 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967859 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962747 4.917602 0.000000 35 H 2.820978 7.100333 4.723515 3.483238 0.000000 36 H 7.827504 8.709914 8.492805 5.178801 5.218629 37 H 9.080961 8.294885 9.184163 5.563705 6.814665 38 H 10.967066 9.010695 10.799611 6.946757 8.936828 39 H 9.377410 7.290263 9.403216 4.963143 8.061236 40 H 7.075570 6.407569 7.500499 2.706070 5.604042 41 H 3.371138 5.065891 4.067399 3.174849 4.530689 42 H 3.392059 7.756099 4.611531 6.933902 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571486 44 H 2.793324 5.162500 2.691725 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261332 7.302313 6.149646 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766874 5.619701 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735938 9.997396 7.251286 5.383603 42 H 11.086561 12.184460 13.837489 11.501693 9.447792 43 H 9.711804 11.111824 13.067880 11.482252 9.190498 44 H 5.969976 7.012826 8.966413 8.252755 6.073718 45 H 4.768278 5.425307 7.242673 6.626253 4.572198 46 H 5.815616 6.862954 8.427188 6.311196 3.969912 47 H 5.433511 7.012991 8.901675 7.516327 5.117776 48 H 6.732511 8.112566 9.909021 8.020441 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950427 4.504918 0.000000 45 H 4.540651 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.397999 47 H 4.917463 6.927966 6.017024 4.916231 4.842945 48 H 3.562376 5.190804 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949285829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405342932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000015 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1102 583. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000144 -0.000003181 -0.000001995 2 9 -0.000000476 -0.000001501 -0.000000898 3 9 0.000002237 0.000002954 0.000001425 4 8 0.000000695 0.000000833 0.000000332 5 7 -0.000002203 0.000000740 0.000000902 6 7 -0.000002206 0.000001410 0.000001679 7 7 -0.000002985 0.000002179 0.000002285 8 7 0.000000530 -0.000000982 -0.000000763 9 7 0.000000033 0.000001693 0.000001142 10 6 -0.000002764 0.000002430 0.000002020 11 6 -0.000002245 0.000001347 0.000001287 12 6 -0.000001485 -0.000000371 0.000000103 13 6 0.000000135 -0.000000139 -0.000000069 14 6 0.000000834 -0.000001283 -0.000001013 15 6 0.000002370 -0.000001090 -0.000001279 16 6 0.000000201 -0.000001625 -0.000001253 17 6 -0.000000386 -0.000002726 -0.000001764 18 6 -0.000000128 -0.000001569 -0.000000800 19 6 -0.000000034 0.000001194 0.000000726 20 6 -0.000000027 -0.000000826 -0.000000595 21 6 -0.000000766 -0.000001337 -0.000000644 22 6 -0.000000809 -0.000000652 -0.000000260 23 6 0.000000001 0.000000473 0.000000320 24 6 0.000000758 0.000000963 0.000000467 25 6 0.000000762 0.000000295 0.000000043 26 6 0.000000587 0.000000300 0.000000070 27 6 0.000001304 0.000001435 0.000000634 28 6 0.000001580 0.000001857 0.000000804 29 6 0.000001243 0.000001121 0.000000472 30 6 0.000000552 -0.000000010 -0.000000141 31 6 0.000000153 -0.000000354 -0.000000348 32 1 -0.000003122 0.000003080 0.000002769 33 1 -0.000002316 0.000000813 0.000001098 34 1 0.000000535 0.000000480 0.000000194 35 1 0.000000408 -0.000001968 -0.000001384 36 1 -0.000000768 -0.000003389 -0.000002065 37 1 -0.000001430 -0.000002197 -0.000001096 38 1 -0.000001386 -0.000001031 -0.000000358 39 1 0.000001353 0.000001856 0.000000889 40 1 0.000001345 0.000000662 0.000000097 41 1 0.000001543 0.000002029 0.000000986 42 1 0.000001501 0.000001466 0.000000619 43 1 0.000000243 -0.000000607 -0.000000446 44 1 -0.000001867 -0.000001016 -0.000000219 45 1 -0.000001755 -0.000000691 0.000000001 46 1 0.000002832 -0.000000354 -0.000000883 47 1 0.000002843 -0.000001879 -0.000001900 48 1 0.000002722 -0.000000831 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000034 Search for a local minimum. Step number 124 out of a maximum of 270 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 124 DE= -4.18D-11 DEPred=-3.12D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.00583064D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001597 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.367209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702274 2 9 0 -2.021070 10.794857 2.824872 3 9 0 2.455992 9.486233 0.047728 4 8 0 1.048789 8.394541 4.499218 5 7 0 1.085116 11.153081 5.099838 6 7 0 2.101569 10.866825 5.939411 7 7 0 2.715616 12.471318 4.466371 8 7 0 -0.528667 7.361643 6.475029 9 7 0 3.815387 4.272242 11.916711 10 6 0 3.051870 11.684259 5.520916 11 6 0 1.469582 12.101877 4.227239 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387756 8.319441 4.369449 15 6 0 -1.374620 7.097060 3.444436 16 6 0 -1.518756 7.871981 5.797061 17 6 0 -2.201517 7.295685 8.059297 18 6 0 -0.887687 7.036534 7.763091 19 6 0 3.017360 4.743805 11.213990 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089411 6.421185 10.051807 22 6 0 0.857882 5.858309 10.892274 23 6 0 2.035992 5.322359 10.351028 24 6 0 2.253859 5.357355 8.966507 25 6 0 1.297106 5.919492 8.134990 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199047 9.328119 2.028190 28 6 0 1.343967 9.807263 0.734072 29 6 0 0.385397 10.606015 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021030 11.717449 5.999912 33 1 0 0.817823 12.487726 3.456401 34 1 0 0.858015 7.949091 5.349004 35 1 0 -2.243731 8.952921 4.122447 36 1 0 -2.739552 7.102786 8.976852 37 1 0 -0.985828 6.855562 10.483149 38 1 0 0.698089 5.838275 11.965385 39 1 0 3.166931 4.942212 8.552165 40 1 0 1.457213 5.942134 7.062413 41 1 0 1.969908 8.712414 2.474863 42 1 0 0.533510 10.963850 -0.886773 43 1 0 -1.539961 11.550722 0.427231 44 1 0 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6.298886 9.522401 4.944304 5.868548 18 C 2.542001 6.308371 8.758312 4.030755 5.284962 19 C 8.184974 11.505577 12.144594 7.892485 9.066159 20 C 3.980358 7.582255 9.429883 4.688939 5.977467 21 C 4.701046 8.665385 10.768249 6.001740 6.949270 22 C 6.075625 9.886397 11.546426 6.880413 7.851023 23 C 6.760274 10.151404 11.120802 6.682556 7.904207 24 C 6.290456 9.249925 9.830214 5.534742 7.064526 25 C 4.973136 7.935794 8.914509 4.405266 6.053722 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923784 2.347130 3.613629 4.795718 4.636491 31 C 5.591258 1.356130 4.072672 3.683523 3.629769 32 H 7.980757 6.887600 6.546461 4.704042 3.122217 33 H 6.737333 3.365107 4.828210 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221679 35 H 2.857637 2.264069 6.243008 3.360719 4.108189 36 H 2.451636 7.210718 10.602063 6.005778 6.787062 37 H 4.427397 8.674041 11.298875 6.505041 7.192880 38 H 6.777671 10.747582 12.586833 7.899440 8.690955 39 H 7.115922 9.693848 9.668455 5.729877 7.404554 40 H 4.910864 7.321484 7.922374 3.570866 5.580693 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374235 44 H 4.113815 2.312376 6.121515 3.364315 2.072954 45 H 3.469335 3.842017 6.736501 2.721301 2.045092 46 H 4.222533 4.647729 5.539680 2.600253 5.139530 47 H 3.519090 4.381250 6.627516 3.931325 5.937969 48 H 4.645652 3.477943 4.927404 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377214 0.000000 9 N 9.063874 11.132919 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819732 0.000000 11 C 2.203700 1.321466 5.613856 11.222030 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596666 5.838248 2.467565 10.020662 5.688423 15 C 5.702624 6.830596 3.157552 10.329338 6.704325 16 C 4.700649 6.391756 1.303979 8.880389 5.958216 17 C 5.980259 7.992151 2.304925 7.760411 7.300755 18 C 5.189661 7.306779 1.376115 6.856586 6.492210 19 C 8.133341 10.263326 6.471873 1.163200 8.976758 20 C 5.554463 7.784809 2.454832 5.389839 6.772986 21 C 6.440179 8.698815 3.724345 4.831487 7.622110 22 C 7.152821 9.406130 4.867708 3.508833 8.222333 23 C 7.085744 9.284325 5.075384 2.592364 8.052066 24 C 6.288144 8.430474 4.238760 3.509921 7.248353 25 C 5.472096 7.641816 2.858097 4.832865 6.568494 26 C 3.967345 4.235140 4.396091 11.257937 4.550651 27 C 4.298815 4.257277 5.160077 11.410082 4.602551 28 C 5.365835 4.786300 6.515090 12.719897 5.417926 29 C 6.066675 5.267329 7.187959 13.816414 6.113399 30 C 5.836937 5.245077 6.664133 13.699685 6.073660 31 C 4.857163 4.749570 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316528 9.512197 1.081578 33 H 3.231202 2.149867 6.099334 12.167843 3.146228 34 H 3.226171 4.967923 1.880403 8.087029 4.335208 35 H 5.083898 6.090363 3.317868 10.925759 6.120401 36 H 6.843280 8.883942 3.348751 7.721527 8.153156 37 H 6.802044 9.024357 4.065728 5.637402 8.015178 38 H 7.972982 10.212878 5.828344 3.488893 9.013712 39 H 6.562204 8.578160 4.881146 3.491350 7.393031 40 H 5.092044 7.138155 2.510726 5.649224 6.155578 41 H 4.081901 4.318743 4.905996 10.595726 4.391007 42 H 7.004642 5.974128 8.264396 14.814774 6.922398 43 H 6.641731 5.939031 7.426100 14.617256 6.859182 44 H 3.260948 3.970294 4.054736 10.892422 4.124868 45 H 2.521960 4.199697 2.742488 9.135010 3.758380 46 H 5.586615 6.843779 2.960712 9.583038 6.568125 47 H 6.614494 7.835273 3.473845 10.542458 7.681382 48 H 6.030956 6.810601 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159686 4.731840 4.781988 3.914749 4.692564 18 C 6.611857 4.330143 4.227558 3.662338 4.346441 19 C 10.264089 8.881981 8.853051 8.890330 9.230020 20 C 7.309192 5.297186 5.226719 4.916641 5.465132 21 C 8.284100 6.321277 6.463239 6.130111 6.765052 22 C 9.153087 7.397268 7.524143 7.324432 7.873301 23 C 9.153331 7.595893 7.556900 7.515573 7.904610 24 C 8.280357 6.770109 6.534333 6.570255 6.832694 25 C 7.315883 5.579823 5.285402 5.210330 5.525042 26 C 3.187441 2.502643 1.520225 2.534738 3.002054 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784547 4.699148 29 C 4.497784 5.047841 4.346676 5.135766 5.140029 30 C 4.211041 4.366358 3.844356 4.425841 4.668438 31 C 3.562085 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819470 34 H 4.344882 2.658617 1.921397 2.477938 3.055814 35 H 4.869866 2.746769 2.170311 1.093160 2.158535 36 H 8.078771 5.685381 5.840865 4.953358 5.698307 37 H 8.525800 6.466342 6.754328 6.299351 7.053579 38 H 9.985330 8.252252 8.484257 8.258643 8.859303 39 H 8.535033 7.239669 6.881935 7.045989 7.166446 40 H 6.780914 5.113676 4.579122 4.582302 4.737393 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322072 6.092907 5.430977 6.189672 6.111661 43 H 4.878646 5.049175 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091173 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525328 12.815137 9.497483 30 C 5.864281 8.200384 7.933937 12.645335 9.045848 31 C 4.513292 6.828556 6.574303 11.409051 7.713495 32 H 6.746703 7.906526 7.008228 8.765026 7.076472 33 H 5.678327 7.567057 7.153449 11.179735 8.001363 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363226 5.083687 4.955440 9.800545 6.064518 45 H 2.555791 3.869170 3.483061 8.044733 4.413094 46 H 2.756332 4.799406 4.170783 8.520718 5.052546 47 H 2.703540 4.533557 4.422007 9.434063 5.597923 48 H 3.435153 5.727327 5.397952 10.191628 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001909 8.952580 7.852897 6.652472 27 C 8.630690 9.525122 9.274493 8.063487 6.994381 28 C 10.017000 10.909610 10.633866 9.402264 8.360057 29 C 10.782034 11.775752 11.626901 10.449275 9.323759 30 C 10.267623 11.364514 11.379549 10.294626 9.076251 31 C 8.911634 10.035011 10.112538 9.078756 7.825606 32 H 7.833518 8.262580 7.985597 7.237014 6.752379 33 H 9.006963 9.962078 10.018099 9.125002 8.078404 34 H 5.034726 5.924459 5.771273 4.663883 3.474736 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939959 4.261350 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179280 8.957418 8.575011 7.312899 6.347450 42 H 11.860707 12.842029 12.663809 11.466451 10.364403 43 H 11.002214 12.151969 12.249968 11.210268 9.958377 44 H 7.010203 8.165114 8.485538 7.726561 6.498069 45 H 5.332117 6.430312 6.739190 6.041056 4.859676 46 H 6.416946 7.395892 7.258204 6.091590 4.864245 47 H 6.812162 7.961307 8.093341 7.110861 5.799157 48 H 7.819358 8.911868 8.890888 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426515 6.208426 6.996530 7.068754 33 H 3.021508 3.488300 3.856525 3.849264 3.420094 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271936 8.291476 9.588156 10.018417 9.197712 37 H 8.273043 9.075988 10.449162 11.099943 10.460607 38 H 9.977503 10.544089 11.929477 12.766795 12.311246 39 H 8.079403 8.103764 9.386933 10.526603 10.514686 40 H 5.843022 6.072474 7.416195 8.426688 8.268089 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259844 47 H 4.009939 4.749542 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971627 4.162129 0.000000 34 H 4.428891 4.962748 4.917599 0.000000 35 H 2.820978 7.100333 4.723513 3.483238 0.000000 36 H 7.827506 8.709923 8.492813 5.178803 5.218628 37 H 9.080981 8.294938 9.184205 5.563723 6.814673 38 H 10.967083 9.010743 10.799646 6.946771 8.936834 39 H 9.377397 7.290221 9.403186 4.963129 8.061231 40 H 7.075553 6.407522 7.500462 2.706046 5.604036 41 H 3.371138 5.065896 4.067395 3.174848 4.530688 42 H 3.392059 7.756103 4.611528 6.933902 6.070353 43 H 2.137623 7.874465 3.951328 6.553311 4.571486 44 H 2.793327 5.162500 2.691729 3.639877 2.570028 45 H 4.094747 4.608419 3.796235 2.550675 3.053243 46 H 4.261331 7.302313 6.149639 2.621643 3.063677 47 H 4.435081 8.525006 6.747795 3.870363 2.518517 48 H 3.081857 7.766875 5.619696 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735956 9.997411 7.251268 5.383580 42 H 11.086562 12.184480 13.837506 11.501678 9.447774 43 H 9.711806 11.111845 13.067897 11.482238 9.190482 44 H 5.969980 7.012857 8.966437 8.252735 6.073692 45 H 4.768285 5.425344 7.242699 6.626231 4.572167 46 H 5.815614 6.862949 8.427183 6.311203 3.969923 47 H 5.433504 7.012976 8.901662 7.516337 5.117790 48 H 6.732507 8.112564 9.909019 8.020445 5.636351 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504921 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095050 4.759627 4.397999 47 H 4.917459 6.927963 6.017024 4.916231 4.842945 48 H 3.562374 5.190800 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946265842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402323068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000021 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000003143 -0.000002045 2 9 -0.000000465 -0.000001530 -0.000000864 3 9 0.000002257 0.000002961 0.000001397 4 8 0.000000602 0.000000814 0.000000394 5 7 -0.000001930 0.000000658 0.000001013 6 7 -0.000002451 0.000001473 0.000001262 7 7 -0.000002730 0.000002354 0.000002049 8 7 0.000000368 -0.000000948 -0.000000683 9 7 -0.000000035 0.000001750 0.000001077 10 6 -0.000002829 0.000002297 0.000002387 11 6 -0.000002590 0.000001180 0.000001519 12 6 -0.000001435 -0.000000357 0.000000136 13 6 0.000000261 -0.000000051 -0.000000152 14 6 0.000000751 -0.000001313 -0.000001031 15 6 0.000002441 -0.000001057 -0.000001248 16 6 0.000000538 -0.000001730 -0.000001080 17 6 -0.000000499 -0.000002740 -0.000001642 18 6 0.000000090 -0.000001473 -0.000001300 19 6 0.000000025 0.000001132 0.000000779 20 6 -0.000000015 -0.000000885 -0.000000469 21 6 -0.000000832 -0.000001271 -0.000000685 22 6 -0.000000677 -0.000000698 -0.000000257 23 6 -0.000000041 0.000000506 0.000000322 24 6 0.000000743 0.000000948 0.000000488 25 6 0.000000748 0.000000265 -0.000000021 26 6 0.000000508 0.000000351 0.000000085 27 6 0.000001212 0.000001486 0.000000678 28 6 0.000001628 0.000001808 0.000000879 29 6 0.000001202 0.000001162 0.000000442 30 6 0.000000537 -0.000000012 -0.000000142 31 6 0.000000315 -0.000000463 -0.000000247 32 1 -0.000003046 0.000003121 0.000002754 33 1 -0.000002317 0.000000834 0.000001056 34 1 0.000000583 0.000000475 0.000000205 35 1 0.000000363 -0.000001972 -0.000001390 36 1 -0.000000769 -0.000003413 -0.000002010 37 1 -0.000001421 -0.000002147 -0.000001101 38 1 -0.000001381 -0.000000995 -0.000000327 39 1 0.000001344 0.000001821 0.000000884 40 1 0.000001310 0.000000648 0.000000131 41 1 0.000001536 0.000002041 0.000000959 42 1 0.000001505 0.000001475 0.000000601 43 1 0.000000239 -0.000000600 -0.000000464 44 1 -0.000001866 -0.000001015 -0.000000263 45 1 -0.000001767 -0.000000656 -0.000000077 46 1 0.000002778 -0.000000344 -0.000000902 47 1 0.000002818 -0.000001904 -0.000001912 48 1 0.000002718 -0.000000844 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000038 Search for a local minimum. Step number 125 out of a maximum of 270 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 125 DE= -2.41D-11 DEPred=-6.37D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.09954110D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.474532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980901 6.702270 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455999 9.486248 0.047733 4 8 0 1.048789 8.394538 4.499216 5 7 0 1.085112 11.153077 5.099841 6 7 0 2.101565 10.866818 5.939413 7 7 0 2.715611 12.471320 4.466383 8 7 0 -0.528668 7.361638 6.475025 9 7 0 3.815389 4.272250 11.916711 10 6 0 3.051865 11.684255 5.520923 11 6 0 1.469577 12.101878 4.227248 12 6 0 -0.145204 10.402452 5.142132 13 6 0 -0.085433 9.167045 4.200851 14 6 0 -1.387757 8.319436 4.369446 15 6 0 -1.374618 7.097056 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201516 7.295682 8.059294 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017362 4.743811 11.213989 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089397 6.421213 10.051807 22 6 0 0.857897 5.858339 10.892275 23 6 0 2.035993 5.322362 10.351026 24 6 0 2.253847 5.357331 8.966503 25 6 0 1.297094 5.919465 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807272 0.734075 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757883 10.929728 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021025 11.717444 5.999920 33 1 0 0.817817 12.487731 3.456412 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243732 8.952915 4.122443 36 1 0 -2.739550 7.102783 8.976850 37 1 0 -0.985803 6.855613 10.483150 38 1 0 0.698114 5.838328 11.965388 39 1 0 3.166909 4.942166 8.552160 40 1 0 1.457190 5.942087 7.062406 41 1 0 1.969912 8.712420 2.474864 42 1 0 0.533514 10.963861 -0.886768 43 1 0 -1.539961 11.550724 0.427233 44 1 0 -0.972771 11.058204 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494573 6.482809 3.647958 47 1 0 -2.270156 6.489645 3.598490 48 1 0 -1.344990 7.410124 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411581 3.866807 5.493764 2.823403 0.000000 6 N 5.907174 5.167367 6.061641 3.048716 1.349074 7 N 7.601612 5.285950 5.338775 4.404489 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344010 9 N 9.345494 12.620227 13.034813 8.925612 10.063295 10 C 7.189296 5.813297 5.928078 3.984776 2.080283 11 C 6.561154 3.982413 5.028210 3.741043 1.345160 12 C 4.052710 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744767 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298883 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284956 19 C 8.184973 11.505573 12.144592 7.892482 9.066151 20 C 3.980358 7.582251 9.429883 4.688936 5.977460 21 C 4.701046 8.665372 10.768239 6.001728 6.949243 22 C 6.075625 9.886385 11.546417 6.880402 7.850997 23 C 6.760273 10.151400 11.120800 6.682553 7.904199 24 C 6.290454 9.249930 9.830223 5.534749 7.064537 25 C 4.973134 7.935800 8.914519 4.405276 6.053736 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980753 6.887601 6.546455 4.704042 3.122217 33 H 6.737330 3.365112 4.828212 4.230250 2.133918 34 H 4.084737 4.770613 5.746292 0.978242 3.221678 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427397 8.674019 11.298857 6.505022 7.192837 38 H 6.777672 10.747564 12.586818 7.899424 8.690918 39 H 7.115920 9.693859 9.668472 5.729891 7.404579 40 H 4.910861 7.321498 7.922395 3.570889 5.580728 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113814 2.312374 6.121510 3.364315 2.072953 45 H 3.469331 3.842015 6.736500 2.721302 2.045092 46 H 4.222533 4.647729 5.539687 2.600253 5.139531 47 H 3.519093 4.381247 6.627521 3.931326 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414894 6.377212 0.000000 9 N 9.063862 11.132908 7.617551 0.000000 10 C 1.321517 1.358158 5.693465 9.819719 0.000000 11 C 2.203699 1.321466 5.613854 11.222020 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465220 13 C 3.270288 4.339883 2.937315 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329338 6.704325 16 C 4.700646 6.391755 1.303979 8.880388 5.958214 17 C 5.980252 7.992144 2.304926 7.760409 7.300748 18 C 5.189653 7.306773 1.376115 6.856585 6.492203 19 C 8.133330 10.263315 6.471872 1.163200 8.976746 20 C 5.554454 7.784801 2.454832 5.389838 6.772977 21 C 6.440147 8.698783 3.724342 4.831487 7.622076 22 C 7.152790 9.406099 4.867706 3.508833 8.222300 23 C 7.085733 9.284315 5.075384 2.592364 8.052054 24 C 6.288156 8.430489 4.238762 3.509920 7.248367 25 C 5.472111 7.641834 2.858100 4.832864 6.568511 26 C 3.967342 4.235142 4.396090 11.257934 4.550651 27 C 4.298810 4.257278 5.160077 11.410079 4.602549 28 C 5.365830 4.786300 6.515090 12.719894 5.417923 29 C 6.066671 5.267330 7.187958 13.816411 6.113398 30 C 5.836935 5.245079 6.664132 13.699681 6.073660 31 C 4.857161 4.749572 5.331943 12.486019 5.343219 32 H 2.100370 2.150389 6.316524 9.512183 1.081578 33 H 3.231201 2.149868 6.099334 12.167835 3.146228 34 H 3.226167 4.967924 1.880402 8.087025 4.335207 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843272 8.883934 3.348751 7.721524 8.153147 37 H 6.801996 9.024307 4.065722 5.637402 8.015126 38 H 7.972939 10.212833 5.828340 3.488893 9.013664 39 H 6.562233 8.578193 4.881149 3.491349 7.393064 40 H 5.092083 7.138196 2.510732 5.649224 6.155620 41 H 4.081894 4.318743 4.905996 10.595724 4.391003 42 H 7.004638 5.974128 8.264396 14.814771 6.922396 43 H 6.641730 5.939034 7.426099 14.617252 6.859182 44 H 3.260948 3.970292 4.054736 10.892417 4.124868 45 H 2.521961 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843783 2.960712 9.583038 6.568125 47 H 6.614492 7.835276 3.473847 10.542462 7.681383 48 H 6.030953 6.810604 4.158688 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611851 4.330139 4.227555 3.662337 4.346442 19 C 10.264080 8.881975 8.853047 8.890329 9.230021 20 C 7.309185 5.297181 5.226716 4.916640 5.465133 21 C 8.284071 6.321256 6.463226 6.130107 6.765055 22 C 9.153060 7.397250 7.524131 7.324429 7.873304 23 C 9.153323 7.595888 7.556897 7.515572 7.904611 24 C 8.280370 6.770118 6.534339 6.570257 6.832692 25 C 7.315899 5.579835 5.285410 5.210333 5.525040 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211043 4.366356 3.844355 4.425841 4.668439 31 C 3.562089 3.092217 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344884 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685377 5.840863 4.953359 5.698309 37 H 8.525755 6.466308 6.754307 6.299343 7.053583 38 H 9.985290 8.252226 8.484241 8.258638 8.859307 39 H 8.535061 7.239689 6.881948 7.045994 7.166443 40 H 6.780952 5.113705 4.579142 4.582308 4.737387 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322073 6.092904 5.430977 6.189673 6.111665 43 H 4.878648 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707141 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864281 8.200382 7.933934 12.645332 9.045846 31 C 4.513291 6.828554 6.574300 11.409047 7.713492 32 H 6.746701 7.906518 7.008220 8.765012 7.076462 33 H 5.678327 7.567052 7.153444 11.179727 8.001357 34 H 2.419864 4.139245 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655015 6.844924 42 H 7.644939 10.048282 9.605401 13.830649 10.570262 43 H 6.509121 8.763070 8.638180 13.544644 9.826012 44 H 3.363227 5.083685 4.955438 9.800541 6.064515 45 H 2.555790 3.869164 3.483056 8.044728 4.413089 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703542 4.533562 4.422011 9.434067 5.597927 48 H 3.435153 5.727329 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952577 7.852904 6.652480 27 C 8.630679 9.525112 9.274491 8.063495 6.994390 28 C 10.016989 10.909599 10.633864 9.402272 8.360066 29 C 10.782022 11.775741 11.626898 10.449282 9.323767 30 C 10.267610 11.364502 11.379545 10.294633 9.076258 31 C 8.911621 10.035000 10.112534 9.078762 7.825613 32 H 7.833481 8.262544 7.985584 7.237028 6.752397 33 H 9.006937 9.962053 10.018092 9.125014 8.078420 34 H 5.034715 5.924449 5.771270 4.663889 3.474745 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312907 6.347460 42 H 11.860695 12.842018 12.663806 11.466459 10.364411 43 H 11.002201 12.151957 12.249964 11.210273 9.958383 44 H 7.010185 8.165098 8.485534 7.726571 6.498081 45 H 5.332095 6.430293 6.739186 6.041067 4.859690 46 H 6.416950 7.395895 7.258204 6.091587 4.864241 47 H 6.812173 7.961317 8.093345 7.110859 5.799153 48 H 7.819360 8.911869 8.890888 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208422 6.996528 7.068753 33 H 3.021513 3.488304 3.856528 3.849268 3.420099 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273022 9.075968 10.449143 11.099923 10.460586 38 H 9.977486 10.544073 11.929461 12.766778 12.311228 39 H 8.079416 8.103780 9.386949 10.526618 10.514699 40 H 5.843041 6.072495 7.416215 8.426707 8.268106 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330318 3.686166 4.787798 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962746 4.917601 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827505 8.709914 8.492807 5.178801 5.218629 37 H 9.080960 8.294883 9.184163 5.563705 6.814664 38 H 10.967066 9.010691 10.799609 6.946757 8.936828 39 H 9.377410 7.290257 9.403214 4.963142 8.061236 40 H 7.075570 6.407565 7.500497 2.706070 5.604042 41 H 3.371138 5.065891 4.067398 3.174849 4.530690 42 H 3.392059 7.756100 4.611531 6.933902 6.070354 43 H 2.137623 7.874466 3.951332 6.553312 4.571486 44 H 2.793323 5.162500 2.691725 3.639878 2.570029 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261332 7.302312 6.149646 2.621645 3.063677 47 H 4.435081 8.525006 6.747799 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735938 9.997395 7.251285 5.383602 42 H 11.086561 12.184460 13.837489 11.501693 9.447792 43 H 9.711804 11.111823 13.067879 11.482251 9.190498 44 H 5.969979 7.012826 8.966413 8.252754 6.073718 45 H 4.768279 5.425307 7.242672 6.626252 4.572197 46 H 5.815615 6.862954 8.427188 6.311198 3.969914 47 H 5.433510 7.012991 8.901676 7.516330 5.117778 48 H 6.732510 8.112566 9.909021 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540652 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916232 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949723971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405781080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000023 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2723 2577. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2065 1010. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000236 -0.000003152 -0.000002004 2 9 -0.000000499 -0.000001487 -0.000000896 3 9 0.000002260 0.000002949 0.000001412 4 8 0.000000670 0.000000817 0.000000375 5 7 -0.000002066 0.000000733 0.000000999 6 7 -0.000002341 0.000001474 0.000001549 7 7 -0.000002897 0.000002319 0.000002218 8 7 0.000000389 -0.000000966 -0.000000703 9 7 0.000000008 0.000001704 0.000001119 10 6 -0.000002754 0.000002308 0.000002127 11 6 -0.000002424 0.000001199 0.000001313 12 6 -0.000001434 -0.000000294 0.000000121 13 6 0.000000092 -0.000000150 -0.000000096 14 6 0.000000839 -0.000001243 -0.000001047 15 6 0.000002368 -0.000001083 -0.000001284 16 6 0.000000383 -0.000001686 -0.000001239 17 6 -0.000000343 -0.000002756 -0.000001687 18 6 -0.000000016 -0.000001565 -0.000000909 19 6 0.000000157 0.000001085 0.000000899 20 6 -0.000000052 -0.000000830 -0.000000591 21 6 -0.000000789 -0.000001315 -0.000000720 22 6 -0.000000958 -0.000000584 -0.000000205 23 6 -0.000000018 0.000000483 0.000000271 24 6 0.000000766 0.000000976 0.000000319 25 6 0.000000670 0.000000345 0.000000030 26 6 0.000000609 0.000000279 0.000000058 27 6 0.000001262 0.000001441 0.000000665 28 6 0.000001559 0.000001859 0.000000822 29 6 0.000001257 0.000001122 0.000000456 30 6 0.000000518 -0.000000001 -0.000000112 31 6 0.000000211 -0.000000388 -0.000000371 32 1 -0.000003104 0.000003097 0.000002761 33 1 -0.000002289 0.000000835 0.000001094 34 1 0.000000555 0.000000489 0.000000153 35 1 0.000000410 -0.000001976 -0.000001383 36 1 -0.000000785 -0.000003386 -0.000002069 37 1 -0.000001408 -0.000002210 -0.000001087 38 1 -0.000001375 -0.000001037 -0.000000321 39 1 0.000001384 0.000001837 0.000000892 40 1 0.000001355 0.000000652 0.000000124 41 1 0.000001547 0.000002031 0.000000977 42 1 0.000001503 0.000001467 0.000000615 43 1 0.000000242 -0.000000605 -0.000000449 44 1 -0.000001863 -0.000001030 -0.000000200 45 1 -0.000001762 -0.000000689 -0.000000024 46 1 0.000002834 -0.000000355 -0.000000883 47 1 0.000002844 -0.000001879 -0.000001899 48 1 0.000002722 -0.000000835 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000033 Search for a local minimum. Step number 126 out of a maximum of 270 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 126 DE= 2.64D-11 DEPred=-6.47D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.92491839D-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= 2.67625261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00000 -0.00000 2.58210 D16 0.53274 -0.00000 0.00000 -0.00000 -0.00000 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66867 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.968492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980905 6.702273 2 9 0 -2.021070 10.794857 2.824872 3 9 0 2.455992 9.486234 0.047728 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085117 11.153080 5.099838 6 7 0 2.101568 10.866823 5.939412 7 7 0 2.715618 12.471316 4.466374 8 7 0 -0.528667 7.361643 6.475029 9 7 0 3.815388 4.272246 11.916712 10 6 0 3.051870 11.684256 5.520918 11 6 0 1.469583 12.101876 4.227241 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319441 4.369449 15 6 0 -1.374621 7.097060 3.444435 16 6 0 -1.518756 7.871981 5.797061 17 6 0 -2.201517 7.295683 8.059296 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017361 4.743808 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089411 6.421186 10.051807 22 6 0 0.857883 5.858311 10.892274 23 6 0 2.035993 5.322361 10.351028 24 6 0 2.253860 5.357356 8.966507 25 6 0 1.297107 5.919492 8.134990 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328119 2.028190 28 6 0 1.343966 9.807264 0.734072 29 6 0 0.385396 10.606016 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021031 11.717445 5.999914 33 1 0 0.817825 12.487726 3.456402 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952921 4.122447 36 1 0 -2.739552 7.102783 8.976851 37 1 0 -0.985827 6.855563 10.483149 38 1 0 0.698090 5.838277 11.965385 39 1 0 3.166931 4.942212 8.552166 40 1 0 1.457213 5.942133 7.062413 41 1 0 1.969908 8.712414 2.474862 42 1 0 0.533510 10.963851 -0.886773 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972768 11.058208 4.869081 45 1 0 -0.281764 10.076406 6.174459 46 1 0 -0.494575 6.482813 3.647960 47 1 0 -2.270159 6.489650 3.598496 48 1 0 -1.344995 7.410128 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411586 3.866806 5.493769 2.823403 0.000000 6 N 5.907178 5.167367 6.061648 3.048719 1.349074 7 N 7.601617 5.285949 5.338778 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344012 9 N 9.345496 12.620232 13.034816 8.925616 10.063301 10 C 7.189301 5.813297 5.928084 3.984775 2.080283 11 C 6.561159 3.982411 5.028211 3.741039 1.345160 12 C 4.052714 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744765 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298887 9.522401 4.944304 5.868548 18 C 2.542001 6.308371 8.758312 4.030755 5.284961 19 C 8.184974 11.505577 12.144595 7.892485 9.066157 20 C 3.980358 7.582255 9.429883 4.688939 5.977465 21 C 4.701045 8.665384 10.768249 6.001740 6.949268 22 C 6.075625 9.886396 11.546426 6.880413 7.851021 23 C 6.760274 10.151404 11.120802 6.682556 7.904205 24 C 6.290456 9.249925 9.830214 5.534742 7.064524 25 C 4.973136 7.935795 8.914509 4.405267 6.053720 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980757 6.887601 6.546463 4.704042 3.122217 33 H 6.737335 3.365109 4.828210 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108189 36 H 2.451636 7.210719 10.602064 6.005778 6.787063 37 H 4.427397 8.674040 11.298874 6.505041 7.192878 38 H 6.777671 10.747581 12.586833 7.899439 8.690952 39 H 7.115922 9.693848 9.668455 5.729877 7.404552 40 H 4.910864 7.321485 7.922375 3.570867 5.580692 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113817 2.312376 6.121514 3.364315 2.072954 45 H 3.469336 3.842016 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539680 2.600253 5.139530 47 H 3.519088 4.381250 6.627516 3.931325 5.937969 48 H 4.645651 3.477943 4.927404 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377212 0.000000 9 N 9.063870 11.132915 7.617553 0.000000 10 C 1.321517 1.358158 5.693466 9.819727 0.000000 11 C 2.203700 1.321466 5.613854 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957945 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700648 6.391755 1.303979 8.880390 5.958215 17 C 5.980258 7.992151 2.304925 7.760411 7.300754 18 C 5.189659 7.306778 1.376115 6.856586 6.492208 19 C 8.133337 10.263322 6.471873 1.163200 8.976753 20 C 5.554461 7.784807 2.454832 5.389839 6.772983 21 C 6.440176 8.698811 3.724345 4.831487 7.622106 22 C 7.152817 9.406126 4.867708 3.508834 8.222328 23 C 7.085741 9.284321 5.075385 2.592364 8.052061 24 C 6.288141 8.430471 4.238760 3.509921 7.248349 25 C 5.472093 7.641814 2.858098 4.832865 6.568491 26 C 3.967345 4.235141 4.396091 11.257937 4.550652 27 C 4.298815 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786302 6.515090 12.719898 5.417927 29 C 6.066676 5.267331 7.187959 13.816415 6.113401 30 C 5.836938 5.245079 6.664133 13.699685 6.073662 31 C 4.857164 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316526 9.512191 1.081578 33 H 3.231202 2.149868 6.099334 12.167841 3.146228 34 H 3.226170 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843280 8.883942 3.348751 7.721527 8.153155 37 H 6.802041 9.024353 4.065727 5.637402 8.015174 38 H 7.972978 10.212874 5.828344 3.488893 9.013707 39 H 6.562202 8.578157 4.881146 3.491350 7.393027 40 H 5.092042 7.138153 2.510727 5.649224 6.155576 41 H 4.081901 4.318743 4.905996 10.595727 4.391007 42 H 7.004643 5.974130 8.264396 14.814774 6.922400 43 H 6.641732 5.939034 7.426100 14.617256 6.859184 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742488 9.135010 3.758380 46 H 5.586614 6.843779 2.960713 9.583040 6.568124 47 H 6.614494 7.835273 3.473846 10.542461 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731841 4.781989 3.914749 4.692564 18 C 6.611856 4.330143 4.227558 3.662338 4.346441 19 C 10.264086 8.881980 8.853051 8.890330 9.230022 20 C 7.309190 5.297186 5.226719 4.916641 5.465133 21 C 8.284097 6.321276 6.463238 6.130111 6.765052 22 C 9.153084 7.397267 7.524142 7.324432 7.873302 23 C 9.153328 7.595892 7.556900 7.515573 7.904611 24 C 8.280355 6.770108 6.534333 6.570256 6.832695 25 C 7.315882 5.579822 5.285403 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497786 5.047841 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668437 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803420 5.819471 34 H 4.344881 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170311 1.093160 2.158534 36 H 8.078771 5.685382 5.840866 4.953358 5.698306 37 H 8.525797 6.466341 6.754327 6.299350 7.053579 38 H 9.985327 8.252251 8.484256 8.258643 8.859303 39 H 8.535031 7.239669 6.881936 7.045990 7.166448 40 H 6.780913 5.113677 4.579123 4.582303 4.737395 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092907 5.430977 6.189672 6.111661 43 H 4.878648 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717029 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200384 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574303 11.409051 7.713495 32 H 6.746702 7.906525 7.008226 8.765020 7.076468 33 H 5.678327 7.567058 7.153449 11.179732 8.001362 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727838 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083689 4.955441 9.800544 6.064518 45 H 2.555791 3.869170 3.483061 8.044732 4.413093 46 H 2.756332 4.799406 4.170784 8.520720 5.052547 47 H 2.703540 4.533557 4.422007 9.434065 5.597924 48 H 3.435153 5.727327 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001909 8.952580 7.852897 6.652472 27 C 8.630690 9.525122 9.274493 8.063488 6.994381 28 C 10.016999 10.909609 10.633866 9.402264 8.360057 29 C 10.782033 11.775751 11.626901 10.449275 9.323759 30 C 10.267622 11.364513 11.379548 10.294627 9.076251 31 C 8.911633 10.035011 10.112538 9.078756 7.825606 32 H 7.833513 8.262575 7.985592 7.237009 6.752376 33 H 9.006961 9.962075 10.018097 9.125000 8.078403 34 H 5.034726 5.924459 5.771273 4.663883 3.474737 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179279 8.957418 8.575012 7.312899 6.347450 42 H 11.860707 12.842029 12.663809 11.466452 10.364403 43 H 11.002213 12.151968 12.249967 11.210268 9.958377 44 H 7.010203 8.165113 8.485537 7.726561 6.498069 45 H 5.332115 6.430311 6.739190 6.041055 4.859676 46 H 6.416947 7.395893 7.258206 6.091592 4.864246 47 H 6.812163 7.961308 8.093343 7.110863 5.799158 48 H 7.819359 8.911868 8.890889 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208427 6.996532 7.068755 33 H 3.021509 3.488300 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271936 8.291476 9.588156 10.018418 9.197713 37 H 8.273042 9.075987 10.449162 11.099942 10.460606 38 H 9.977502 10.544089 11.929477 12.766795 12.311245 39 H 8.079403 8.103765 9.386933 10.526604 10.514686 40 H 5.843023 6.072475 7.416196 8.426689 8.268090 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259844 47 H 4.009939 4.749543 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100332 4.723514 3.483238 0.000000 36 H 7.827507 8.709922 8.492814 5.178803 5.218628 37 H 9.080980 8.294933 9.184203 5.563722 6.814672 38 H 10.967082 9.010738 10.799643 6.946770 8.936833 39 H 9.377398 7.290216 9.403185 4.963130 8.061232 40 H 7.075554 6.407519 7.500462 2.706047 5.604037 41 H 3.371138 5.065896 4.067394 3.174848 4.530688 42 H 3.392059 7.756105 4.611529 6.933902 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691729 3.639877 2.570028 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261330 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081857 7.766875 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735956 9.997410 7.251269 5.383581 42 H 11.086562 12.184479 13.837506 11.501678 9.447774 43 H 9.711806 11.111844 13.067896 11.482239 9.190483 44 H 5.969982 7.012856 8.966436 8.252735 6.073693 45 H 4.768286 5.425342 7.242698 6.626231 4.572168 46 H 5.815614 6.862950 8.427185 6.311205 3.969925 47 H 5.433503 7.012976 8.901664 7.516339 5.117792 48 H 6.732507 8.112564 9.909020 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095050 4.759627 4.397999 47 H 4.917459 6.927963 6.017023 4.916232 4.842945 48 H 3.562375 5.190800 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946340716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402397962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000021 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2388 566. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000003158 -0.000002043 2 9 -0.000000441 -0.000001540 -0.000000870 3 9 0.000002245 0.000002961 0.000001408 4 8 0.000000643 0.000000813 0.000000379 5 7 -0.000002019 0.000000683 0.000000951 6 7 -0.000002341 0.000001429 0.000001379 7 7 -0.000002825 0.000002257 0.000002102 8 7 0.000000435 -0.000000962 -0.000000698 9 7 0.000000009 0.000001724 0.000001117 10 6 -0.000002814 0.000002374 0.000002306 11 6 -0.000002462 0.000001276 0.000001469 12 6 -0.000001470 -0.000000385 0.000000110 13 6 0.000000253 -0.000000075 -0.000000120 14 6 0.000000750 -0.000001320 -0.000001009 15 6 0.000002427 -0.000001068 -0.000001251 16 6 0.000000397 -0.000001671 -0.000001165 17 6 -0.000000463 -0.000002735 -0.000001684 18 6 0.000000004 -0.000001501 -0.000001133 19 6 -0.000000084 0.000001196 0.000000683 20 6 -0.000000016 -0.000000871 -0.000000500 21 6 -0.000000782 -0.000001299 -0.000000656 22 6 -0.000000655 -0.000000708 -0.000000272 23 6 -0.000000045 0.000000509 0.000000323 24 6 0.000000743 0.000000942 0.000000526 25 6 0.000000779 0.000000244 0.000000035 26 6 0.000000514 0.000000353 0.000000089 27 6 0.000001263 0.000001470 0.000000650 28 6 0.000001628 0.000001816 0.000000862 29 6 0.000001211 0.000001155 0.000000444 30 6 0.000000549 -0.000000013 -0.000000154 31 6 0.000000218 -0.000000410 -0.000000241 32 1 -0.000003078 0.000003109 0.000002751 33 1 -0.000002316 0.000000822 0.000001073 34 1 0.000000574 0.000000473 0.000000216 35 1 0.000000367 -0.000001966 -0.000001389 36 1 -0.000000760 -0.000003408 -0.000002031 37 1 -0.000001429 -0.000002145 -0.000001097 38 1 -0.000001377 -0.000000996 -0.000000358 39 1 0.000001327 0.000001830 0.000000892 40 1 0.000001318 0.000000649 0.000000101 41 1 0.000001539 0.000002038 0.000000965 42 1 0.000001504 0.000001473 0.000000608 43 1 0.000000241 -0.000000603 -0.000000458 44 1 -0.000001878 -0.000001009 -0.000000271 45 1 -0.000001770 -0.000000674 -0.000000039 46 1 0.000002792 -0.000000348 -0.000000899 47 1 0.000002825 -0.000001896 -0.000001909 48 1 0.000002719 -0.000000836 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 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 127 out of a maximum of 270 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 127 DE= 2.23D-11 DEPred=-5.97D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.64436235D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001460 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.466238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980901 6.702270 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455998 9.486247 0.047732 4 8 0 1.048789 8.394538 4.499216 5 7 0 1.085113 11.153077 5.099841 6 7 0 2.101566 10.866818 5.939412 7 7 0 2.715611 12.471320 4.466382 8 7 0 -0.528668 7.361639 6.475025 9 7 0 3.815389 4.272250 11.916711 10 6 0 3.051866 11.684255 5.520923 11 6 0 1.469577 12.101878 4.227248 12 6 0 -0.145203 10.402452 5.142132 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387757 8.319436 4.369446 15 6 0 -1.374619 7.097056 3.444431 16 6 0 -1.518757 7.871976 5.797057 17 6 0 -2.201516 7.295682 8.059294 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743811 11.213990 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089398 6.421212 10.051807 22 6 0 0.857896 5.858338 10.892275 23 6 0 2.035993 5.322362 10.351027 24 6 0 2.253848 5.357332 8.966503 25 6 0 1.297095 5.919467 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343970 9.807272 0.734075 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757884 10.929728 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717444 5.999919 33 1 0 0.817817 12.487731 3.456412 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243732 8.952915 4.122443 36 1 0 -2.739551 7.102782 8.976849 37 1 0 -0.985804 6.855610 10.483149 38 1 0 0.698113 5.838325 11.965388 39 1 0 3.166910 4.942168 8.552160 40 1 0 1.457191 5.942089 7.062407 41 1 0 1.969912 8.712420 2.474864 42 1 0 0.533514 10.963861 -0.886768 43 1 0 -1.539961 11.550724 0.427233 44 1 0 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6.298883 9.522402 4.944302 5.868543 18 C 2.542001 6.308367 8.758312 4.030753 5.284956 19 C 8.184973 11.505572 12.144593 7.892482 9.066151 20 C 3.980358 7.582251 9.429883 4.688936 5.977460 21 C 4.701046 8.665372 10.768240 6.001729 6.949244 22 C 6.075625 9.886385 11.546417 6.880403 7.850999 23 C 6.760273 10.151400 11.120801 6.682553 7.904199 24 C 6.290454 9.249929 9.830223 5.534748 7.064537 25 C 4.973134 7.935799 8.914519 4.405275 6.053736 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980754 6.887601 6.546455 4.704042 3.122217 33 H 6.737330 3.365111 4.828213 4.230250 2.133918 34 H 4.084737 4.770613 5.746292 0.978242 3.221678 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787057 37 H 4.427397 8.674019 11.298858 6.505023 7.192839 38 H 6.777672 10.747565 12.586819 7.899425 8.690920 39 H 7.115920 9.693858 9.668471 5.729891 7.404578 40 H 4.910861 7.321497 7.922394 3.570888 5.580726 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113815 2.312374 6.121510 3.364315 2.072953 45 H 3.469332 3.842015 6.736500 2.721302 2.045092 46 H 4.222533 4.647728 5.539687 2.600253 5.139531 47 H 3.519092 4.381247 6.627521 3.931326 5.937969 48 H 4.645653 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414894 6.377212 0.000000 9 N 9.063863 11.132909 7.617552 0.000000 10 C 1.321517 1.358158 5.693465 9.819720 0.000000 11 C 2.203699 1.321466 5.613854 11.222021 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465220 13 C 3.270288 4.339883 2.937315 9.935287 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157553 10.329339 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980253 7.992145 2.304925 7.760409 7.300749 18 C 5.189654 7.306773 1.376115 6.856585 6.492203 19 C 8.133330 10.263316 6.471872 1.163200 8.976746 20 C 5.554454 7.784802 2.454832 5.389838 6.772977 21 C 6.440149 8.698784 3.724342 4.831487 7.622078 22 C 7.152792 9.406101 4.867706 3.508833 8.222301 23 C 7.085734 9.284315 5.075384 2.592364 8.052055 24 C 6.288156 8.430488 4.238761 3.509920 7.248367 25 C 5.472111 7.641833 2.858100 4.832864 6.568511 26 C 3.967342 4.235142 4.396090 11.257934 4.550650 27 C 4.298809 4.257278 5.160078 11.410079 4.602549 28 C 5.365829 4.786300 6.515091 12.719895 5.417922 29 C 6.066671 5.267330 7.187958 13.816411 6.113397 30 C 5.836934 5.245079 6.664132 13.699681 6.073660 31 C 4.857161 4.749572 5.331943 12.486019 5.343219 32 H 2.100370 2.150389 6.316525 9.512184 1.081578 33 H 3.231201 2.149868 6.099334 12.167836 3.146228 34 H 3.226167 4.967924 1.880402 8.087026 4.335207 35 H 5.083897 6.090365 3.317868 10.925757 6.120401 36 H 6.843274 8.883935 3.348751 7.721524 8.153149 37 H 6.801999 9.024309 4.065722 5.637403 8.015129 38 H 7.972941 10.212835 5.828341 3.488893 9.013666 39 H 6.562231 8.578192 4.881149 3.491349 7.393063 40 H 5.092081 7.138194 2.510732 5.649224 6.155618 41 H 4.081894 4.318743 4.905997 10.595724 4.391003 42 H 7.004638 5.974128 8.264396 14.814771 6.922396 43 H 6.641729 5.939034 7.426099 14.617252 6.859182 44 H 3.260948 3.970292 4.054736 10.892417 4.124868 45 H 2.521962 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843783 2.960712 9.583039 6.568125 47 H 6.614492 7.835276 3.473847 10.542462 7.681383 48 H 6.030953 6.810604 4.158689 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611852 4.330139 4.227555 3.662337 4.346442 19 C 10.264081 8.881975 8.853047 8.890329 9.230021 20 C 7.309185 5.297182 5.226716 4.916640 5.465134 21 C 8.284073 6.321257 6.463227 6.130107 6.765055 22 C 9.153061 7.397250 7.524132 7.324429 7.873304 23 C 9.153323 7.595887 7.556897 7.515572 7.904611 24 C 8.280370 6.770118 6.534339 6.570257 6.832692 25 C 7.315899 5.579834 5.285410 5.210333 5.525040 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497786 5.047838 4.346676 5.135767 5.140032 30 C 4.211043 4.366356 3.844355 4.425841 4.668439 31 C 3.562088 3.092217 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344884 2.658617 1.921397 2.477939 3.055815 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685377 5.840864 4.953359 5.698309 37 H 8.525757 6.466309 6.754308 6.299343 7.053583 38 H 9.985292 8.252227 8.484241 8.258638 8.859307 39 H 8.535060 7.239688 6.881948 7.045993 7.166444 40 H 6.780950 5.113703 4.579141 4.582308 4.737388 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322073 6.092904 5.430977 6.189673 6.111664 43 H 4.878648 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032465 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525326 12.815134 9.497481 30 C 5.864281 8.200382 7.933934 12.645332 9.045846 31 C 4.513291 6.828554 6.574300 11.409047 7.713492 32 H 6.746701 7.906520 7.008221 8.765013 7.076463 33 H 5.678327 7.567052 7.153444 11.179728 8.001357 34 H 2.419865 4.139245 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747124 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509121 8.763070 8.638180 13.544644 9.826012 44 H 3.363227 5.083686 4.955438 9.800541 6.064515 45 H 2.555790 3.869165 3.483056 8.044728 4.413089 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703542 4.533562 4.422011 9.434067 5.597927 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969643 9.001898 8.952577 7.852903 6.652479 27 C 8.630680 9.525112 9.274491 8.063495 6.994390 28 C 10.016989 10.909600 10.633864 9.402272 8.360066 29 C 10.782023 11.775741 11.626898 10.449282 9.323767 30 C 10.267611 11.364502 11.379545 10.294632 9.076258 31 C 8.911621 10.035000 10.112534 9.078762 7.825613 32 H 7.833484 8.262546 7.985585 7.237028 6.752396 33 H 9.006938 9.962054 10.018092 9.125014 8.078419 34 H 5.034716 5.924449 5.771270 4.663888 3.474745 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939962 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957409 8.575010 7.312907 6.347460 42 H 11.860696 12.842019 12.663806 11.466459 10.364411 43 H 11.002202 12.151957 12.249964 11.210273 9.958383 44 H 7.010186 8.165098 8.485534 7.726570 6.498080 45 H 5.332095 6.430294 6.739186 6.041066 4.859689 46 H 6.416950 7.395895 7.258205 6.091588 4.864242 47 H 6.812172 7.961316 8.093345 7.110859 5.799153 48 H 7.819360 8.911869 8.890888 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208421 6.996528 7.068753 33 H 3.021513 3.488305 3.856529 3.849268 3.420099 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273023 9.075969 10.449144 11.099923 10.460586 38 H 9.977487 10.544074 11.929462 12.766779 12.311229 39 H 8.079416 8.103780 9.386948 10.526618 10.514699 40 H 5.843040 6.072494 7.416215 8.426706 8.268105 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330318 3.686166 4.787798 5.493332 5.259847 47 H 4.009939 4.749546 5.680971 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962746 4.917601 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827505 8.709916 8.492807 5.178802 5.218629 37 H 9.080961 8.294886 9.184164 5.563706 6.814664 38 H 10.967066 9.010695 10.799611 6.946757 8.936828 39 H 9.377409 7.290255 9.403212 4.963141 8.061236 40 H 7.075569 6.407563 7.500495 2.706068 5.604042 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756100 4.611531 6.933902 6.070354 43 H 2.137623 7.874465 3.951332 6.553312 4.571486 44 H 2.793323 5.162500 2.691725 3.639878 2.570029 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261332 7.302313 6.149646 2.621645 3.063677 47 H 4.435081 8.525006 6.747799 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325007 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735940 9.997397 7.251285 5.383601 42 H 11.086561 12.184461 13.837490 11.501693 9.447791 43 H 9.711804 11.111824 13.067880 11.482251 9.190497 44 H 5.969979 7.012827 8.966414 8.252753 6.073716 45 H 4.768280 5.425309 7.242673 6.626251 4.572196 46 H 5.815615 6.862954 8.427188 6.311199 3.969915 47 H 5.433509 7.012990 8.901675 7.516331 5.117779 48 H 6.732510 8.112566 9.909021 8.020443 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540652 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949432387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405489505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2412 605. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000220 -0.000003165 -0.000001968 2 9 -0.000000547 -0.000001473 -0.000000873 3 9 0.000002263 0.000002948 0.000001413 4 8 0.000000659 0.000000822 0.000000389 5 7 -0.000002132 0.000000716 0.000001011 6 7 -0.000002295 0.000001464 0.000001580 7 7 -0.000002898 0.000002288 0.000002248 8 7 0.000000415 -0.000000932 -0.000000830 9 7 0.000000017 0.000001699 0.000001128 10 6 -0.000002773 0.000002343 0.000002082 11 6 -0.000002350 0.000001246 0.000001296 12 6 -0.000001448 -0.000000338 0.000000120 13 6 0.000000065 -0.000000163 -0.000000103 14 6 0.000000855 -0.000001234 -0.000001041 15 6 0.000002373 -0.000001075 -0.000001275 16 6 0.000000415 -0.000001706 -0.000001211 17 6 -0.000000442 -0.000002737 -0.000001680 18 6 -0.000000050 -0.000001556 -0.000000911 19 6 0.000000032 0.000001159 0.000000787 20 6 -0.000000009 -0.000000855 -0.000000521 21 6 -0.000000817 -0.000001306 -0.000000703 22 6 -0.000000922 -0.000000597 -0.000000231 23 6 0.000000084 0.000000424 0.000000367 24 6 0.000000780 0.000000960 0.000000384 25 6 0.000000678 0.000000350 -0.000000023 26 6 0.000000597 0.000000276 0.000000085 27 6 0.000001256 0.000001446 0.000000660 28 6 0.000001525 0.000001888 0.000000805 29 6 0.000001252 0.000001111 0.000000485 30 6 0.000000541 -0.000000011 -0.000000120 31 6 0.000000297 -0.000000403 -0.000000431 32 1 -0.000003108 0.000003091 0.000002764 33 1 -0.000002310 0.000000837 0.000001086 34 1 0.000000561 0.000000492 0.000000145 35 1 0.000000411 -0.000001985 -0.000001378 36 1 -0.000000776 -0.000003383 -0.000002073 37 1 -0.000001392 -0.000002207 -0.000001100 38 1 -0.000001378 -0.000001024 -0.000000321 39 1 0.000001375 0.000001832 0.000000880 40 1 0.000001344 0.000000646 0.000000128 41 1 0.000001550 0.000002028 0.000000983 42 1 0.000001502 0.000001466 0.000000623 43 1 0.000000243 -0.000000607 -0.000000447 44 1 -0.000001860 -0.000001017 -0.000000195 45 1 -0.000001752 -0.000000680 -0.000000035 46 1 0.000002825 -0.000000353 -0.000000887 47 1 0.000002843 -0.000001885 -0.000001903 48 1 0.000002721 -0.000000840 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000027 Search for a local minimum. Step number 128 out of a maximum of 270 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 128 DE= -3.14D-11 DEPred=-5.47D-12 R= 5.74D+00 Trust test= 5.74D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-9.87555538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67625261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001006 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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D103 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.727501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980903 6.702272 2 9 0 -2.021071 10.794855 2.824871 3 9 0 2.455995 9.486238 0.047730 4 8 0 1.048788 8.394540 4.499217 5 7 0 1.085115 11.153079 5.099839 6 7 0 2.101568 10.866821 5.939412 7 7 0 2.715615 12.471317 4.466376 8 7 0 -0.528668 7.361642 6.475028 9 7 0 3.815389 4.272247 11.916711 10 6 0 3.051869 11.684256 5.520919 11 6 0 1.469581 12.101876 4.227243 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200852 14 6 0 -1.387757 8.319439 4.369448 15 6 0 -1.374621 7.097059 3.444434 16 6 0 -1.518757 7.871979 5.797060 17 6 0 -2.201517 7.295683 8.059296 18 6 0 -0.887687 7.036533 7.763089 19 6 0 3.017361 4.743809 11.213990 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089407 6.421194 10.051807 22 6 0 0.857887 5.858319 10.892274 23 6 0 2.035993 5.322361 10.351028 24 6 0 2.253856 5.357349 8.966506 25 6 0 1.297103 5.919484 8.134988 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199048 9.328121 2.028191 28 6 0 1.343968 9.807266 0.734073 29 6 0 0.385398 10.606018 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021029 11.717445 5.999915 33 1 0 0.817822 12.487728 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739552 7.102783 8.976851 37 1 0 -0.985820 6.855578 10.483149 38 1 0 0.698097 5.838292 11.965386 39 1 0 3.166925 4.942199 8.552164 40 1 0 1.457206 5.942119 7.062411 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533512 10.963854 -0.886771 43 1 0 -1.539961 11.550723 0.427231 44 1 0 -0.972769 11.058207 4.869080 45 1 0 -0.281766 10.076405 6.174459 46 1 0 -0.494575 6.482812 3.647959 47 1 0 -2.270159 6.489649 3.598494 48 1 0 -1.344994 7.410127 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733397 5.428545 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411585 3.866807 5.493767 2.823403 0.000000 6 N 5.907177 5.167368 6.061645 3.048718 1.349074 7 N 7.601616 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034814 8.925615 10.063299 10 C 7.189300 5.813297 5.928081 3.984776 2.080283 11 C 6.561158 3.982412 5.028211 3.741040 1.345160 12 C 4.052713 3.007085 5.792979 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744765 3.804662 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944303 5.868547 18 C 2.542001 6.308371 8.758312 4.030754 5.284960 19 C 8.184974 11.505576 12.144593 7.892484 9.066155 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701045 8.665381 10.768246 6.001736 6.949261 22 C 6.075625 9.886393 11.546423 6.880410 7.851014 23 C 6.760274 10.151403 11.120801 6.682555 7.904203 24 C 6.290455 9.249927 9.830216 5.534744 7.064528 25 C 4.973135 7.935797 8.914511 4.405269 6.053725 26 C 5.253768 2.376527 3.627470 2.356602 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575820 29 C 7.846448 3.620577 2.355305 4.944934 5.052140 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980756 6.887601 6.546459 4.704042 3.122217 33 H 6.737333 3.365110 4.828210 4.230247 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005777 6.787061 37 H 4.427397 8.674034 11.298869 6.505035 7.192866 38 H 6.777671 10.747576 12.586828 7.899435 8.690942 39 H 7.115922 9.693852 9.668459 5.729881 7.404560 40 H 4.910863 7.321489 7.922380 3.570873 5.580703 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885291 4.508963 2.598573 5.989637 6.014946 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113817 2.312376 6.121513 3.364315 2.072954 45 H 3.469335 3.842017 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539682 2.600253 5.139530 47 H 3.519090 4.381249 6.627518 3.931325 5.937969 48 H 4.645652 3.477942 4.927406 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377212 0.000000 9 N 9.063868 11.132913 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819725 0.000000 11 C 2.203700 1.321466 5.613854 11.222025 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702623 6.830597 3.157553 10.329339 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980257 7.992150 2.304925 7.760410 7.300753 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133335 10.263320 6.471873 1.163200 8.976751 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440168 8.698803 3.724344 4.831487 7.622098 22 C 7.152809 9.406118 4.867708 3.508834 8.222320 23 C 7.085738 9.284319 5.075384 2.592364 8.052059 24 C 6.288146 8.430477 4.238761 3.509921 7.248355 25 C 5.472099 7.641820 2.858098 4.832865 6.568497 26 C 3.967344 4.235141 4.396091 11.257936 4.550651 27 C 4.298813 4.257277 5.160077 11.410081 4.602550 28 C 5.365833 4.786300 6.515090 12.719896 5.417925 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836937 5.245079 6.664133 13.699683 6.073661 31 C 4.857163 4.749571 5.331944 12.486022 5.343220 32 H 2.100370 2.150389 6.316526 9.512189 1.081578 33 H 3.231202 2.149868 6.099334 12.167839 3.146228 34 H 3.226169 4.967923 1.880402 8.087028 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843278 8.883940 3.348751 7.721526 8.153154 37 H 6.802028 9.024340 4.065726 5.637402 8.015160 38 H 7.972967 10.212862 5.828343 3.488893 9.013694 39 H 6.562211 8.578168 4.881147 3.491350 7.393038 40 H 5.092054 7.138166 2.510728 5.649224 6.155589 41 H 4.081898 4.318743 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264396 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970293 4.054736 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135008 3.758380 46 H 5.586614 6.843780 2.960713 9.583040 6.568125 47 H 6.614493 7.835274 3.473846 10.542461 7.681382 48 H 6.030955 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731840 4.781988 3.914749 4.692564 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264084 8.881978 8.853050 8.890330 9.230022 20 C 7.309189 5.297185 5.226718 4.916641 5.465133 21 C 8.284090 6.321270 6.463235 6.130110 6.765053 22 C 9.153077 7.397262 7.524139 7.324431 7.873303 23 C 9.153327 7.595891 7.556899 7.515573 7.904611 24 C 8.280360 6.770111 6.534335 6.570256 6.832695 25 C 7.315887 5.579826 5.285405 5.210331 5.525042 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497785 5.047840 4.346676 5.135767 5.140030 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819472 34 H 4.344882 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078769 5.685381 5.840865 4.953359 5.698307 37 H 8.525785 6.466331 6.754321 6.299348 7.053580 38 H 9.985316 8.252243 8.484252 8.258641 8.859305 39 H 8.535040 7.239675 6.881939 7.045991 7.166447 40 H 6.780925 5.113685 4.579128 4.582305 4.737393 41 H 3.848325 3.800559 2.722160 3.875282 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111662 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732448 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425982 7.312502 28 C 6.129793 8.516889 7.878091 11.758721 8.697227 29 C 6.577030 8.976721 8.525327 12.815136 9.497482 30 C 5.864281 8.200384 7.933936 12.645334 9.045848 31 C 4.513292 6.828557 6.574302 11.409050 7.713494 32 H 6.746702 7.906523 7.008225 8.765017 7.076467 33 H 5.678327 7.567056 7.153447 11.179731 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584666 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570263 43 H 6.509122 8.763072 8.638182 13.544646 9.826015 44 H 3.363227 5.083688 4.955440 9.800543 6.064517 45 H 2.555791 3.869169 3.483060 8.044731 4.413092 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703541 4.533558 4.422009 9.434066 5.597925 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969650 9.001905 8.952579 7.852899 6.652474 27 C 8.630687 9.525119 9.274492 8.063490 6.994383 28 C 10.016996 10.909606 10.633865 9.402266 8.360060 29 C 10.782030 11.775748 11.626900 10.449277 9.323761 30 C 10.267619 11.364510 11.379547 10.294628 9.076253 31 C 8.911630 10.035008 10.112537 9.078758 7.825609 32 H 7.833504 8.262566 7.985590 7.237015 6.752382 33 H 9.006954 9.962068 10.018096 9.125004 8.078408 34 H 5.034723 5.924456 5.771272 4.663884 3.474739 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957414 8.575010 7.312901 6.347453 42 H 11.860703 12.842026 12.663808 11.466454 10.364405 43 H 11.002210 12.151965 12.249966 11.210270 9.958379 44 H 7.010198 8.165108 8.485536 7.726564 6.498073 45 H 5.332109 6.430306 6.739188 6.041059 4.859680 46 H 6.416948 7.395894 7.258206 6.091591 4.864245 47 H 6.812166 7.961311 8.093343 7.110862 5.799157 48 H 7.819359 8.911869 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488302 3.856526 3.849266 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100762 36 H 7.271936 8.291476 9.588157 10.018418 9.197713 37 H 8.273036 9.075981 10.449156 11.099936 10.460600 38 H 9.977497 10.544084 11.929472 12.766790 12.311240 39 H 8.079407 8.103769 9.386937 10.526608 10.514690 40 H 5.843028 6.072481 7.416201 8.426694 8.268095 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686162 4.787794 5.493329 5.259845 47 H 4.009939 4.749544 5.680969 6.004333 5.435865 48 H 2.665376 3.207376 3.967858 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962746 4.917599 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709920 8.492812 5.178803 5.218629 37 H 9.080975 8.294919 9.184191 5.563717 6.814670 38 H 10.967077 9.010725 10.799633 6.946766 8.936832 39 H 9.377401 7.290228 9.403193 4.963134 8.061233 40 H 7.075559 6.407533 7.500472 2.706054 5.604039 41 H 3.371138 5.065894 4.067396 3.174848 4.530689 42 H 3.392059 7.756102 4.611530 6.933902 6.070355 43 H 2.137623 7.874466 3.951331 6.553312 4.571487 44 H 2.793326 5.162500 2.691727 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621644 3.063677 47 H 4.435081 8.525006 6.747797 3.870364 2.518516 48 H 3.081857 7.766875 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324999 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735950 9.997405 7.251273 5.383587 42 H 11.086562 12.184474 13.837501 11.501682 9.447779 43 H 9.711806 11.111838 13.067891 11.482243 9.190487 44 H 5.969982 7.012848 8.966429 8.252740 6.073700 45 H 4.768284 5.425332 7.242690 6.626237 4.572176 46 H 5.815614 6.862951 8.427186 6.311204 3.969922 47 H 5.433505 7.012981 8.901667 7.516336 5.117788 48 H 6.732508 8.112565 9.909020 8.020446 5.636351 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457591 6.095051 4.759627 4.398000 47 H 4.917461 6.927965 6.017024 4.916232 4.842945 48 H 3.562376 5.190802 4.589623 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947169889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403227102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000013 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000217 -0.000003179 -0.000001983 2 9 -0.000000577 -0.000001495 -0.000000791 3 9 0.000002265 0.000002951 0.000001411 4 8 0.000000659 0.000000814 0.000000403 5 7 -0.000002186 0.000000665 0.000000985 6 7 -0.000002183 0.000001385 0.000001531 7 7 -0.000002878 0.000002155 0.000002248 8 7 0.000000420 -0.000000901 -0.000000876 9 7 -0.000000028 0.000001742 0.000001085 10 6 -0.000002839 0.000002483 0.000002116 11 6 -0.000002242 0.000001421 0.000001338 12 6 -0.000001533 -0.000000466 0.000000085 13 6 0.000000147 -0.000000132 -0.000000130 14 6 0.000000795 -0.000001271 -0.000001006 15 6 0.000002417 -0.000001044 -0.000001236 16 6 0.000000455 -0.000001705 -0.000001159 17 6 -0.000000533 -0.000002712 -0.000001688 18 6 -0.000000051 -0.000001525 -0.000001024 19 6 0.000000195 0.000001037 0.000000923 20 6 0.000000056 -0.000000919 -0.000000337 21 6 -0.000000822 -0.000001258 -0.000000791 22 6 -0.000000993 -0.000000532 -0.000000229 23 6 -0.000000026 0.000000490 0.000000363 24 6 0.000000785 0.000000942 0.000000234 25 6 0.000000620 0.000000332 -0.000000047 26 6 0.000000465 0.000000347 0.000000166 27 6 0.000001293 0.000001465 0.000000613 28 6 0.000001519 0.000001899 0.000000812 29 6 0.000001215 0.000001126 0.000000510 30 6 0.000000584 -0.000000026 -0.000000157 31 6 0.000000414 -0.000000439 -0.000000447 32 1 -0.000003116 0.000003088 0.000002757 33 1 -0.000002353 0.000000821 0.000001070 34 1 0.000000586 0.000000464 0.000000204 35 1 0.000000377 -0.000001980 -0.000001383 36 1 -0.000000735 -0.000003397 -0.000002070 37 1 -0.000001356 -0.000002175 -0.000001107 38 1 -0.000001341 -0.000001006 -0.000000289 39 1 0.000001396 0.000001783 0.000000889 40 1 0.000001332 0.000000625 0.000000129 41 1 0.000001555 0.000002023 0.000000981 42 1 0.000001501 0.000001465 0.000000633 43 1 0.000000246 -0.000000612 -0.000000444 44 1 -0.000001881 -0.000000985 -0.000000253 45 1 -0.000001756 -0.000000668 -0.000000032 46 1 0.000002795 -0.000000355 -0.000000902 47 1 0.000002832 -0.000001897 -0.000001913 48 1 0.000002719 -0.000000843 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000050 Search for a local minimum. Step number 129 out of a maximum of 270 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 129 DE= 5.00D-12 DEPred=-2.73D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.08927161D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 -0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47101 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 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0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.246188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980900 6.702269 2 9 0 -2.021074 10.794846 2.824870 3 9 0 2.456006 9.486257 0.047738 4 8 0 1.048788 8.394536 4.499217 5 7 0 1.085109 11.153076 5.099842 6 7 0 2.101563 10.866817 5.939412 7 7 0 2.715603 12.471326 4.466387 8 7 0 -0.528668 7.361635 6.475023 9 7 0 3.815390 4.272250 11.916709 10 6 0 3.051860 11.684258 5.520924 11 6 0 1.469570 12.101882 4.227253 12 6 0 -0.145207 10.402449 5.142133 13 6 0 -0.085433 9.167042 4.200851 14 6 0 -1.387757 8.319432 4.369444 15 6 0 -1.374616 7.097053 3.444429 16 6 0 -1.518757 7.871972 5.797055 17 6 0 -2.201515 7.295683 8.059294 18 6 0 -0.887686 7.036531 7.763086 19 6 0 3.017362 4.743810 11.213988 20 6 0 0.112754 6.453839 8.663786 21 6 0 -0.089387 6.421233 10.051807 22 6 0 0.857907 5.858359 10.892275 23 6 0 2.035994 5.322362 10.351025 24 6 0 2.253838 5.357310 8.966499 25 6 0 1.297085 5.919445 8.134981 26 6 0 0.058482 9.646032 2.765254 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343976 9.807278 0.734079 29 6 0 0.385405 10.606028 0.126391 30 6 0 -0.757881 10.929729 0.851251 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021021 11.717448 5.999919 33 1 0 0.817808 12.487735 3.456418 34 1 0 0.858015 7.949084 5.349003 35 1 0 -2.243732 8.952910 4.122441 36 1 0 -2.739548 7.102784 8.976850 37 1 0 -0.985784 6.855649 10.483151 38 1 0 0.698133 5.838363 11.965390 39 1 0 3.166891 4.942129 8.552154 40 1 0 1.457172 5.942051 7.062401 41 1 0 1.969916 8.712425 2.474867 42 1 0 0.533521 10.963868 -0.886764 43 1 0 -1.539959 11.550724 0.427233 44 1 0 -0.972774 11.058200 4.869079 45 1 0 -0.281773 10.076398 6.174459 46 1 0 -0.494571 6.482806 3.647957 47 1 0 -2.270154 6.489641 3.598485 48 1 0 -1.344986 7.410122 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733399 5.428545 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411577 3.866807 5.493760 2.823404 0.000000 6 N 5.907172 5.167367 6.061633 3.048716 1.349074 7 N 7.601608 5.285950 5.338771 4.404493 2.190333 8 N 2.553900 5.228560 7.398127 2.731129 4.344010 9 N 9.345494 12.620227 13.034810 8.925611 10.063294 10 C 7.189293 5.813297 5.928070 3.984778 2.080283 11 C 6.561150 3.982413 5.028209 3.741047 1.345160 12 C 4.052706 3.007085 5.792976 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744770 3.804660 5.649732 2.944305 5.024138 16 C 1.735872 4.198739 7.173514 2.923995 4.246395 17 C 1.715255 6.298881 9.522402 4.944300 5.868538 18 C 2.542001 6.308366 8.758311 4.030751 5.284953 19 C 8.184973 11.505572 12.144590 7.892480 9.066150 20 C 3.980358 7.582250 9.429882 4.688934 5.977458 21 C 4.701046 8.665364 10.768231 6.001719 6.949226 22 C 6.075625 9.886378 11.546408 6.880395 7.850983 23 C 6.760272 10.151399 11.120798 6.682551 7.904197 24 C 6.290453 9.249934 9.830227 5.534754 7.064550 25 C 4.973133 7.935805 8.914524 4.405282 6.053751 26 C 5.253766 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601944 4.082922 1.345633 4.032274 4.575814 29 C 7.846448 3.620577 2.355305 4.944934 5.052134 30 C 6.923783 2.347130 3.613629 4.795718 4.636488 31 C 5.591256 1.356130 4.072671 3.683523 3.629768 32 H 7.980751 6.887601 6.546445 4.704043 3.122217 33 H 6.737325 3.365111 4.828215 4.230255 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221679 35 H 2.857637 2.264066 6.243012 3.360719 4.108190 36 H 2.451638 7.210714 10.602064 6.005774 6.787051 37 H 4.427398 8.674006 11.298843 6.505008 7.192808 38 H 6.777673 10.747555 12.586806 7.899413 8.690896 39 H 7.115919 9.693868 9.668482 5.729902 7.404603 40 H 4.910858 7.321508 7.922408 3.570906 5.580757 41 H 6.562428 4.515194 2.593464 2.246668 3.691904 42 H 8.885291 4.508963 2.598573 5.989638 6.014940 43 H 7.364747 2.559586 4.513732 5.765777 5.374233 44 H 4.113810 2.312375 6.121508 3.364315 2.072953 45 H 3.469326 3.842016 6.736498 2.721303 2.045092 46 H 4.222535 4.647728 5.539693 2.600253 5.139532 47 H 3.519098 4.381246 6.627526 3.931325 5.937970 48 H 4.645656 3.477941 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377214 0.000000 9 N 9.063862 11.132910 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819721 0.000000 11 C 2.203699 1.321466 5.613855 11.222021 2.086058 12 C 2.428840 3.594595 3.342183 9.957939 3.465221 13 C 3.270287 4.339885 2.937314 9.935285 4.233389 14 C 4.596664 5.838252 2.467564 10.020661 5.688424 15 C 5.702621 6.830600 3.157552 10.329338 6.704326 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980249 7.992141 2.304926 7.760409 7.300745 18 C 5.189652 7.306771 1.376115 6.856585 6.492202 19 C 8.133330 10.263317 6.471872 1.163200 8.976747 20 C 5.554453 7.784801 2.454832 5.389838 6.772977 21 C 6.440130 8.698765 3.724340 4.831488 7.622059 22 C 7.152775 9.406083 4.867704 3.508834 8.222284 23 C 7.085733 9.284316 5.075383 2.592365 8.052055 24 C 6.288172 8.430507 4.238762 3.509921 7.248386 25 C 5.472129 7.641853 2.858102 4.832865 6.568532 26 C 3.967339 4.235142 4.396090 11.257932 4.550648 27 C 4.298803 4.257277 5.160077 11.410076 4.602544 28 C 5.365822 4.786297 6.515091 12.719892 5.417916 29 C 6.066665 5.267326 7.187958 13.816409 6.113391 30 C 5.836931 5.245076 6.664131 13.699679 6.073655 31 C 4.857159 4.749571 5.331942 12.486018 5.343217 32 H 2.100370 2.150388 6.316526 9.512185 1.081578 33 H 3.231201 2.149868 6.099334 12.167836 3.146228 34 H 3.226167 4.967928 1.880401 8.087024 4.335209 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843269 8.883929 3.348751 7.721523 8.153143 37 H 6.801966 9.024275 4.065718 5.637404 8.015094 38 H 7.972915 10.212807 5.828338 3.488893 9.013638 39 H 6.562261 8.578226 4.881151 3.491349 7.393098 40 H 5.092117 7.138232 2.510735 5.649225 6.155658 41 H 4.081887 4.318743 4.905996 10.595721 4.390998 42 H 7.004631 5.974123 8.264396 14.814768 6.922389 43 H 6.641726 5.939030 7.426099 14.617251 6.859178 44 H 3.260949 3.970291 4.054736 10.892416 4.124868 45 H 2.521963 4.199696 2.742487 9.135005 3.758382 46 H 5.586612 6.843787 2.960711 9.583037 6.568127 47 H 6.614492 7.835277 3.473847 10.542463 7.681383 48 H 6.030951 6.810605 4.158688 11.273443 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159676 4.731832 4.781985 3.914749 4.692568 18 C 6.611849 4.330136 4.227553 3.662337 4.346442 19 C 10.264081 8.881974 8.853046 8.890328 9.230021 20 C 7.309184 5.297179 5.226714 4.916640 5.465134 21 C 8.284055 6.321242 6.463217 6.130104 6.765057 22 C 9.153045 7.397238 7.524124 7.324426 7.873305 23 C 9.153323 7.595886 7.556895 7.515571 7.904610 24 C 8.280386 6.770127 6.534344 6.570258 6.832689 25 C 7.315916 5.579845 5.285417 5.210335 5.525037 26 C 3.187446 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135769 5.140035 30 C 4.211041 4.366356 3.844355 4.425842 4.668441 31 C 3.562088 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344888 2.658617 1.921397 2.477939 3.055814 35 H 4.869869 2.746770 2.170312 1.093160 2.158534 36 H 8.078758 5.685372 5.840861 4.953359 5.698312 37 H 8.525725 6.466284 6.754292 6.299338 7.053586 38 H 9.985267 8.252208 8.484230 8.258634 8.859310 39 H 8.535088 7.239705 6.881958 7.045996 7.166439 40 H 6.780983 5.113726 4.579156 4.582312 4.737381 41 H 3.848327 3.800557 2.722160 3.875285 3.838668 42 H 5.322070 6.092903 5.430977 6.189675 6.111668 43 H 4.878646 5.049173 4.694441 5.099553 5.382007 44 H 2.732445 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186153 46 H 5.980589 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717060 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531851 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716910 10.206266 6.707140 27 C 4.869414 7.215876 6.518809 10.425978 7.312500 28 C 6.129795 8.516889 7.878089 11.758717 8.697225 29 C 6.577030 8.976719 8.525326 12.815132 9.497480 30 C 5.864281 8.200382 7.933934 12.645330 9.045845 31 C 4.513291 6.828553 6.574299 11.409046 7.713491 32 H 6.746702 7.906516 7.008220 8.765014 7.076462 33 H 5.678326 7.567046 7.153442 11.179728 8.001355 34 H 2.419864 4.139244 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747128 2.727837 4.584667 2.162944 38 H 6.862836 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673397 3.409616 40 H 3.765880 4.026426 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240173 9.655013 6.844923 42 H 7.644940 10.048282 9.605400 13.830647 10.570261 43 H 6.509121 8.763069 8.638179 13.544642 9.826012 44 H 3.363225 5.083681 4.955435 9.800540 6.064513 45 H 2.555789 3.869159 3.483053 8.044728 4.413087 46 H 2.756332 4.799409 4.170784 8.520717 5.052547 47 H 2.703543 4.533567 4.422014 9.434068 5.597929 48 H 3.435154 5.727331 5.397953 10.191626 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969634 9.001890 8.952575 7.852908 6.652485 27 C 8.630671 9.525104 9.274489 8.063500 6.994396 28 C 10.016980 10.909591 10.633862 9.402276 8.360072 29 C 10.782014 11.775733 11.626896 10.449286 9.323773 30 C 10.267602 11.364495 11.379544 10.294637 9.076263 31 C 8.911613 10.034992 10.112533 9.078766 7.825619 32 H 7.833463 8.262528 7.985586 7.237050 6.752419 33 H 9.006920 9.962039 10.018092 9.125028 8.078434 34 H 5.034707 5.924442 5.771268 4.663893 3.474751 35 H 6.797645 8.063937 8.384044 7.524718 6.151405 36 H 2.939966 4.261353 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149820 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179261 8.957400 8.575007 7.312912 6.347466 42 H 11.860687 12.842010 12.663804 11.466463 10.364417 43 H 11.002194 12.151950 12.249962 11.210278 9.958388 44 H 7.010172 8.165086 8.485532 7.726579 6.498090 45 H 5.332080 6.430281 6.739184 6.041076 4.859701 46 H 6.416952 7.395897 7.258203 6.091583 4.864237 47 H 6.812180 7.961323 8.093346 7.110854 5.799148 48 H 7.819361 8.911869 8.890886 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518654 5.426505 6.208413 6.996520 7.068748 33 H 3.021517 3.488308 3.856531 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047151 5.008252 5.060985 4.100762 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273008 9.075955 10.449129 11.099909 10.460572 38 H 9.977475 10.544062 11.929449 12.766767 12.311217 39 H 8.079426 8.103790 9.386959 10.526628 10.514709 40 H 5.843054 6.072509 7.416229 8.426719 8.268118 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972481 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330320 3.686170 4.787802 5.493336 5.259850 47 H 4.009940 4.749549 5.680974 6.004338 5.435866 48 H 2.665377 3.207380 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962748 4.917605 0.000000 35 H 2.820979 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709910 8.492800 5.178799 5.218629 37 H 9.080947 8.294851 9.184134 5.563693 6.814659 38 H 10.967055 9.010664 10.799587 6.946747 8.936825 39 H 9.377419 7.290294 9.403238 4.963151 8.061239 40 H 7.075581 6.407604 7.500525 2.706087 5.604046 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756092 4.611532 6.933903 6.070356 43 H 2.137623 7.874461 3.951331 6.553312 4.571487 44 H 2.793323 5.162499 2.691722 3.639878 2.570029 45 H 4.094746 4.608421 3.796231 2.550678 3.053243 46 H 4.261334 7.302314 6.149651 2.621644 3.063677 47 H 4.435081 8.525006 6.747801 3.870365 2.518516 48 H 3.081859 7.766872 5.619705 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727344 2.463226 0.000000 39 H 6.303556 4.963368 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735925 9.997384 7.251296 5.383617 42 H 11.086561 12.184446 13.837477 11.501703 9.447804 43 H 9.711804 11.111810 13.067869 11.482261 9.190509 44 H 5.969974 7.012803 8.966396 8.252769 6.073736 45 H 4.768274 5.425282 7.242654 6.626269 4.572220 46 H 5.815617 6.862957 8.427191 6.311192 3.969905 47 H 5.433515 7.013001 8.901685 7.516322 5.117766 48 H 6.732513 8.112567 9.909023 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460306 5.950424 4.504916 0.000000 45 H 4.540651 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457599 6.095054 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190808 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950736028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406793058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000029 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3071 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000341 -0.000003084 -0.000002051 2 9 -0.000000350 -0.000001531 -0.000000975 3 9 0.000002273 0.000002944 0.000001401 4 8 0.000000712 0.000000811 0.000000401 5 7 -0.000001992 0.000000888 0.000000936 6 7 -0.000002476 0.000001508 0.000001490 7 7 -0.000002937 0.000002447 0.000002108 8 7 0.000000444 -0.000001049 -0.000000488 9 7 0.000000076 0.000001659 0.000001177 10 6 -0.000002664 0.000002169 0.000002258 11 6 -0.000002631 0.000000953 0.000001351 12 6 -0.000001323 -0.000000143 0.000000109 13 6 0.000000077 -0.000000116 -0.000000075 14 6 0.000000861 -0.000001213 -0.000001091 15 6 0.000002324 -0.000001143 -0.000001326 16 6 0.000000264 -0.000001709 -0.000001216 17 6 -0.000000135 -0.000002776 -0.000001802 18 6 0.000000024 -0.000001582 -0.000000891 19 6 -0.000000234 0.000001322 0.000000572 20 6 -0.000000154 -0.000000717 -0.000000953 21 6 -0.000000730 -0.000001391 -0.000000521 22 6 -0.000000529 -0.000000796 -0.000000233 23 6 -0.000000001 0.000000482 0.000000189 24 6 0.000000693 0.000000967 0.000000732 25 6 0.000000875 0.000000255 0.000000139 26 6 0.000000705 0.000000236 -0.000000069 27 6 0.000001225 0.000001424 0.000000737 28 6 0.000001638 0.000001787 0.000000885 29 6 0.000001307 0.000001130 0.000000354 30 6 0.000000422 0.000000034 -0.000000064 31 6 -0.000000024 -0.000000357 -0.000000178 32 1 -0.000003042 0.000003107 0.000002786 33 1 -0.000002226 0.000000845 0.000001146 34 1 0.000000540 0.000000501 0.000000111 35 1 0.000000416 -0.000001953 -0.000001394 36 1 -0.000000852 -0.000003383 -0.000002010 37 1 -0.000001512 -0.000002169 -0.000001053 38 1 -0.000001406 -0.000001017 -0.000000415 39 1 0.000001279 0.000001895 0.000000900 40 1 0.000001343 0.000000658 0.000000103 41 1 0.000001519 0.000002054 0.000000958 42 1 0.000001510 0.000001482 0.000000575 43 1 0.000000225 -0.000000590 -0.000000458 44 1 -0.000001862 -0.000001072 -0.000000173 45 1 -0.000001762 -0.000000724 -0.000000048 46 1 0.000002859 -0.000000353 -0.000000869 47 1 0.000002851 -0.000001868 -0.000001889 48 1 0.000002722 -0.000000824 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000064 Search for a local minimum. Step number 130 out of a maximum of 270 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 130 DE= 2.91D-11 DEPred=-1.25D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.09883421D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65136 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.391727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702273 2 9 0 -2.021071 10.794855 2.824872 3 9 0 2.455994 9.486238 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085115 11.153080 5.099838 6 7 0 2.101567 10.866824 5.939411 7 7 0 2.715614 12.471319 4.466375 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815387 4.272243 11.916711 10 6 0 3.051868 11.684258 5.520918 11 6 0 1.469580 12.101877 4.227241 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085432 9.167047 4.200852 14 6 0 -1.387756 8.319439 4.369448 15 6 0 -1.374619 7.097058 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089407 6.421192 10.051807 22 6 0 0.857886 5.858317 10.892274 23 6 0 2.035992 5.322359 10.351028 24 6 0 2.253856 5.357348 8.966506 25 6 0 1.297103 5.919484 8.134989 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328120 2.028190 28 6 0 1.343968 9.807266 0.734073 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021029 11.717448 5.999914 33 1 0 0.817820 12.487728 3.456404 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102787 8.976852 37 1 0 -0.985821 6.855576 10.483150 38 1 0 0.698096 5.838289 11.965386 39 1 0 3.166924 4.942198 8.552164 40 1 0 1.457207 5.942120 7.062412 41 1 0 1.969910 8.712416 2.474863 42 1 0 0.533511 10.963853 -0.886772 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972769 11.058207 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494573 6.482812 3.647960 47 1 0 -2.270157 6.489648 3.598496 48 1 0 -1.344993 7.410126 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411583 3.866806 5.493767 2.823403 0.000000 6 N 5.907176 5.167367 6.061646 3.048718 1.349074 7 N 7.601613 5.285948 5.338777 4.404487 2.190333 8 N 2.553900 5.228562 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034816 8.925616 10.063303 10 C 7.189298 5.813296 5.928081 3.984776 2.080283 11 C 6.561156 3.982410 5.028211 3.741040 1.345160 12 C 4.052711 3.007085 5.792980 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744766 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944303 5.868546 18 C 2.542001 6.308370 8.758312 4.030755 5.284960 19 C 8.184974 11.505577 12.144595 7.892485 9.066158 20 C 3.980358 7.582254 9.429883 4.688939 5.977465 21 C 4.701046 8.665382 10.768247 6.001737 6.949263 22 C 6.075625 9.886394 11.546424 6.880411 7.851017 23 C 6.760274 10.151404 11.120802 6.682556 7.904206 24 C 6.290455 9.249927 9.830217 5.534744 7.064530 25 C 4.973136 7.935796 8.914512 4.405270 6.053727 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355306 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980755 6.887600 6.546460 4.704042 3.122217 33 H 6.737331 3.365109 4.828211 4.230247 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221679 35 H 2.857637 2.264068 6.243009 3.360719 4.108189 36 H 2.451636 7.210717 10.602064 6.005777 6.787059 37 H 4.427397 8.674035 11.298870 6.505037 7.192869 38 H 6.777672 10.747577 12.586830 7.899436 8.690946 39 H 7.115922 9.693852 9.668460 5.729882 7.404562 40 H 4.910863 7.321488 7.922380 3.570873 5.580703 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989638 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113813 2.312376 6.121514 3.364315 2.072954 45 H 3.469333 3.842017 6.736501 2.721301 2.045092 46 H 4.222534 4.647729 5.539682 2.600252 5.139530 47 H 3.519091 4.381249 6.627518 3.931325 5.937969 48 H 4.645652 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377214 0.000000 9 N 9.063872 11.132918 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203700 1.321466 5.613856 11.222029 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980256 7.992148 2.304925 7.760410 7.300752 18 C 5.189659 7.306777 1.376115 6.856586 6.492208 19 C 8.133339 10.263325 6.471873 1.163200 8.976756 20 C 5.554461 7.784808 2.454832 5.389839 6.772984 21 C 6.440171 8.698807 3.724344 4.831487 7.622102 22 C 7.152813 9.406123 4.867708 3.508834 8.222325 23 C 7.085742 9.284323 5.075384 2.592364 8.052064 24 C 6.288149 8.430480 4.238760 3.509921 7.248358 25 C 5.472101 7.641822 2.858098 4.832865 6.568500 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298814 4.257278 5.160078 11.410082 4.602551 28 C 5.365834 4.786301 6.515091 12.719898 5.417925 29 C 6.066674 5.267330 7.187959 13.816415 6.113399 30 C 5.836936 5.245078 6.664133 13.699685 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316528 9.512195 1.081578 33 H 3.231202 2.149868 6.099335 12.167843 3.146228 34 H 3.226170 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843277 8.883939 3.348751 7.721526 8.153152 37 H 6.802032 9.024344 4.065726 5.637402 8.015164 38 H 7.972971 10.212867 5.828343 3.488893 9.013699 39 H 6.562214 8.578171 4.881147 3.491350 7.393042 40 H 5.092056 7.138168 2.510728 5.649224 6.155591 41 H 4.081899 4.318744 4.905996 10.595727 4.391005 42 H 7.004641 5.974128 8.264397 14.814774 6.922398 43 H 6.641731 5.939032 7.426100 14.617256 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586614 6.843780 2.960712 9.583038 6.568124 47 H 6.614494 7.835274 3.473845 10.542459 7.681382 48 H 6.030956 6.810602 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731838 4.781988 3.914749 4.692565 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264088 8.881980 8.853050 8.890330 9.230020 20 C 7.309190 5.297185 5.226718 4.916641 5.465132 21 C 8.284093 6.321272 6.463236 6.130110 6.765052 22 C 9.153081 7.397264 7.524140 7.324431 7.873301 23 C 9.153330 7.595892 7.556900 7.515573 7.904610 24 C 8.280362 6.770112 6.534335 6.570256 6.832693 25 C 7.315889 5.579827 5.285405 5.210331 5.525041 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497785 5.047840 4.346676 5.135766 5.140030 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819472 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869866 2.746769 2.170311 1.093160 2.158534 36 H 8.078768 5.685379 5.840864 4.953358 5.698308 37 H 8.525788 6.466333 6.754322 6.299349 7.053580 38 H 9.985320 8.252246 8.484253 8.258641 8.859304 39 H 8.535042 7.239676 6.881940 7.045991 7.166445 40 H 6.780926 5.113685 4.579128 4.582304 4.737391 41 H 3.848325 3.800560 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111662 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525328 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513291 6.828555 6.574302 11.409050 7.713494 32 H 6.746702 7.906523 7.008226 8.765023 7.076470 33 H 5.678327 7.567055 7.153448 11.179734 8.001362 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240175 9.655018 6.844926 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509121 8.763071 8.638182 13.544647 9.826015 44 H 3.363226 5.083686 4.955440 9.800544 6.064517 45 H 2.555791 3.869167 3.483060 8.044732 4.413093 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703540 4.533559 4.422008 9.434064 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969651 9.001907 8.952580 7.852900 6.652475 27 C 8.630688 9.525120 9.274493 8.063490 6.994384 28 C 10.016997 10.909607 10.633866 9.402267 8.360060 29 C 10.782031 11.775749 11.626901 10.449278 9.323762 30 C 10.267620 11.364511 11.379548 10.294629 9.076253 31 C 8.911630 10.035009 10.112537 9.078758 7.825609 32 H 7.833508 8.262571 7.985595 7.237019 6.752385 33 H 9.006956 9.962071 10.018098 9.125006 8.078409 34 H 5.034724 5.924457 5.771273 4.663885 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957416 8.575012 7.312902 6.347453 42 H 11.860704 12.842027 12.663809 11.466454 10.364406 43 H 11.002211 12.151966 12.249967 11.210270 9.958379 44 H 7.010199 8.165110 8.485537 7.726564 6.498073 45 H 5.332111 6.430307 6.739190 6.041059 4.859680 46 H 6.416947 7.395893 7.258204 6.091589 4.864244 47 H 6.812164 7.961309 8.093341 7.110860 5.799155 48 H 7.819359 8.911868 8.890888 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426514 6.208425 6.996530 7.068754 33 H 3.021510 3.488302 3.856527 3.849266 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273038 9.075983 10.449158 11.099938 10.460601 38 H 9.977499 10.544085 11.929473 12.766791 12.311242 39 H 8.079407 8.103770 9.386938 10.526609 10.514690 40 H 5.843028 6.072481 7.416202 8.426694 8.268095 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493329 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820978 7.100332 4.723514 3.483238 0.000000 36 H 7.827506 8.709919 8.492810 5.178803 5.218628 37 H 9.080976 8.294923 9.184194 5.563719 6.814671 38 H 10.967079 9.010730 10.799637 6.946768 8.936833 39 H 9.377402 7.290233 9.403195 4.963134 8.061233 40 H 7.075558 6.407535 7.500473 2.706053 5.604038 41 H 3.371138 5.065895 4.067396 3.174848 4.530688 42 H 3.392059 7.756103 4.611530 6.933902 6.070354 43 H 2.137623 7.874466 3.951330 6.553311 4.571486 44 H 2.793326 5.162500 2.691728 3.639877 2.570028 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149641 2.621643 3.063677 47 H 4.435081 8.525006 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619698 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324998 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303567 4.963367 4.306759 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735952 9.997407 7.251274 5.383587 42 H 11.086561 12.184475 13.837502 11.501683 9.447779 43 H 9.711805 11.111839 13.067893 11.482243 9.190487 44 H 5.969979 7.012849 8.966431 8.252741 6.073700 45 H 4.768283 5.425334 7.242692 6.626237 4.572176 46 H 5.815615 6.862951 8.427185 6.311202 3.969921 47 H 5.433506 7.012980 8.901665 7.516334 5.117786 48 H 6.732508 8.112565 9.909020 8.020444 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457591 6.095051 4.759627 4.397999 47 H 4.917460 6.927965 6.017024 4.916232 4.842945 48 H 3.562375 5.190802 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946775909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402833122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000032 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3606 145. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1497. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000139 -0.000003187 -0.000002027 2 9 -0.000000455 -0.000001541 -0.000000874 3 9 0.000002237 0.000002963 0.000001414 4 8 0.000000659 0.000000825 0.000000366 5 7 -0.000002186 0.000000659 0.000000935 6 7 -0.000002176 0.000001357 0.000001491 7 7 -0.000002835 0.000002139 0.000002157 8 7 0.000000449 -0.000000920 -0.000000851 9 7 0.000000045 0.000001707 0.000001150 10 6 -0.000002868 0.000002515 0.000002199 11 6 -0.000002237 0.000001432 0.000001441 12 6 -0.000001542 -0.000000508 0.000000104 13 6 0.000000231 -0.000000079 -0.000000120 14 6 0.000000731 -0.000001343 -0.000000960 15 6 0.000002439 -0.000001056 -0.000001242 16 6 0.000000364 -0.000001621 -0.000001232 17 6 -0.000000557 -0.000002735 -0.000001637 18 6 -0.000000061 -0.000001506 -0.000001032 19 6 -0.000000160 0.000001234 0.000000606 20 6 -0.000000007 -0.000000891 -0.000000385 21 6 -0.000000788 -0.000001288 -0.000000645 22 6 -0.000000684 -0.000000680 -0.000000314 23 6 0.000000011 0.000000473 0.000000437 24 6 0.000000767 0.000000922 0.000000526 25 6 0.000000772 0.000000245 -0.000000015 26 6 0.000000481 0.000000366 0.000000122 27 6 0.000001295 0.000001467 0.000000616 28 6 0.000001589 0.000001861 0.000000819 29 6 0.000001180 0.000001148 0.000000495 30 6 0.000000620 -0.000000045 -0.000000178 31 6 0.000000217 -0.000000364 -0.000000290 32 1 -0.000003127 0.000003096 0.000002735 33 1 -0.000002354 0.000000821 0.000001060 34 1 0.000000577 0.000000457 0.000000246 35 1 0.000000370 -0.000001976 -0.000001383 36 1 -0.000000729 -0.000003407 -0.000002056 37 1 -0.000001387 -0.000002146 -0.000001128 38 1 -0.000001386 -0.000000976 -0.000000355 39 1 0.000001340 0.000001812 0.000000863 40 1 0.000001305 0.000000645 0.000000087 41 1 0.000001557 0.000002020 0.000000983 42 1 0.000001499 0.000001465 0.000000633 43 1 0.000000255 -0.000000614 -0.000000454 44 1 -0.000001881 -0.000000986 -0.000000280 45 1 -0.000001763 -0.000000675 -0.000000014 46 1 0.000002785 -0.000000351 -0.000000904 47 1 0.000002828 -0.000001895 -0.000001912 48 1 0.000002720 -0.000000840 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000047 Search for a local minimum. Step number 131 out of a maximum of 270 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 131 DE= 2.27D-12 DEPred=-1.39D-11 R=-1.63D-01 Trust test=-1.63D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.58704712D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.523506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980902 6.702270 2 9 0 -2.021074 10.794845 2.824870 3 9 0 2.456007 9.486259 0.047739 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085108 11.153077 5.099842 6 7 0 2.101562 10.866818 5.939411 7 7 0 2.715600 12.471328 4.466387 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272247 11.916708 10 6 0 3.051859 11.684261 5.520923 11 6 0 1.469567 12.101883 4.227253 12 6 0 -0.145207 10.402449 5.142133 13 6 0 -0.085433 9.167042 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374614 7.097051 3.444429 16 6 0 -1.518757 7.871972 5.797055 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036531 7.763086 19 6 0 3.017361 4.743808 11.213987 20 6 0 0.112754 6.453839 8.663786 21 6 0 -0.089386 6.421236 10.051808 22 6 0 0.857908 5.858361 10.892276 23 6 0 2.035993 5.322360 10.351025 24 6 0 2.253835 5.357305 8.966499 25 6 0 1.297083 5.919441 8.134981 26 6 0 0.058482 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343976 9.807279 0.734079 29 6 0 0.385405 10.606029 0.126391 30 6 0 -0.757881 10.929728 0.851251 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021020 11.717451 5.999918 33 1 0 0.817805 12.487736 3.456418 34 1 0 0.858015 7.949084 5.349003 35 1 0 -2.243732 8.952909 4.122440 36 1 0 -2.739547 7.102787 8.976851 37 1 0 -0.985781 6.855655 10.483152 38 1 0 0.698135 5.838368 11.965391 39 1 0 3.166887 4.942122 8.552154 40 1 0 1.457169 5.942045 7.062400 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533521 10.963869 -0.886764 43 1 0 -1.539960 11.550723 0.427233 44 1 0 -0.972775 11.058199 4.869079 45 1 0 -0.281773 10.076398 6.174459 46 1 0 -0.494569 6.482805 3.647958 47 1 0 -2.270152 6.489640 3.598485 48 1 0 -1.344983 7.410120 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866807 5.493759 2.823405 0.000000 6 N 5.907170 5.167367 6.061632 3.048715 1.349074 7 N 7.601606 5.285949 5.338771 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731129 4.344011 9 N 9.345493 12.620226 13.034810 8.925611 10.063296 10 C 7.189292 5.813296 5.928069 3.984778 2.080283 11 C 6.561148 3.982412 5.028209 3.741048 1.345160 12 C 4.052703 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900266 2.441154 3.831199 15 C 3.744771 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868536 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184972 11.505571 12.144590 7.892480 9.066152 20 C 3.980358 7.582249 9.429882 4.688935 5.977458 21 C 4.701046 8.665363 10.768230 6.001718 6.949225 22 C 6.075626 9.886377 11.546408 6.880394 7.850982 23 C 6.760272 10.151399 11.120799 6.682551 7.904199 24 C 6.290453 9.249935 9.830229 5.534755 7.064554 25 C 4.973133 7.935806 8.914526 4.405284 6.053755 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574694 28 C 7.601943 4.082922 1.345633 4.032275 4.575813 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980750 6.887600 6.546444 4.704043 3.122217 33 H 6.737322 3.365110 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787049 37 H 4.427398 8.674003 11.298842 6.505006 7.192805 38 H 6.777673 10.747553 12.586804 7.899412 8.690894 39 H 7.115918 9.693869 9.668485 5.729904 7.404608 40 H 4.910858 7.321510 7.922411 3.570910 5.580763 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113807 2.312375 6.121508 3.364315 2.072953 45 H 3.469324 3.842016 6.736498 2.721303 2.045092 46 H 4.222536 4.647729 5.539694 2.600253 5.139532 47 H 3.519100 4.381246 6.627526 3.931325 5.937970 48 H 4.645657 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377215 0.000000 9 N 9.063865 11.132914 7.617551 0.000000 10 C 1.321517 1.358158 5.693468 9.819725 0.000000 11 C 2.203699 1.321466 5.613856 11.222024 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465221 13 C 3.270287 4.339885 2.937314 9.935285 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329335 6.704326 16 C 4.700647 6.391756 1.303979 8.880387 5.958215 17 C 5.980248 7.992139 2.304926 7.760409 7.300744 18 C 5.189652 7.306772 1.376115 6.856585 6.492203 19 C 8.133332 10.263320 6.471871 1.163200 8.976751 20 C 5.554454 7.784802 2.454832 5.389837 6.772978 21 C 6.440129 8.698764 3.724340 4.831487 7.622058 22 C 7.152775 9.406083 4.867704 3.508833 8.222284 23 C 7.085735 9.284319 5.075383 2.592364 8.052058 24 C 6.288177 8.430513 4.238762 3.509920 7.248393 25 C 5.472134 7.641858 2.858102 4.832864 6.568537 26 C 3.967338 4.235142 4.396090 11.257932 4.550648 27 C 4.298803 4.257276 5.160078 11.410076 4.602543 28 C 5.365822 4.786296 6.515091 12.719892 5.417915 29 C 6.066664 5.267325 7.187959 13.816409 6.113390 30 C 5.836930 5.245075 6.664132 13.699679 6.073654 31 C 4.857158 4.749570 5.331942 12.486018 5.343216 32 H 2.100370 2.150388 6.316528 9.512190 1.081578 33 H 3.231201 2.149868 6.099335 12.167838 3.146228 34 H 3.226168 4.967929 1.880402 8.087024 4.335210 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843268 8.883927 3.348751 7.721522 8.153142 37 H 6.801963 9.024272 4.065718 5.637403 8.015091 38 H 7.972913 10.212805 5.828338 3.488893 9.013636 39 H 6.562268 8.578234 4.881151 3.491349 7.393107 40 H 5.092124 7.138240 2.510735 5.649224 6.155666 41 H 4.081887 4.318743 4.905997 10.595721 4.390997 42 H 7.004630 5.974121 8.264397 14.814769 6.922388 43 H 6.641725 5.939029 7.426099 14.617250 6.859177 44 H 3.260949 3.970291 4.054735 10.892416 4.124868 45 H 2.521963 4.199696 2.742488 9.135005 3.758382 46 H 5.586611 6.843787 2.960710 9.583034 6.568127 47 H 6.614492 7.835277 3.473847 10.542460 7.681384 48 H 6.030951 6.810605 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264083 8.881974 8.853045 8.890327 9.230018 20 C 7.309185 5.297179 5.226714 4.916640 5.465133 21 C 8.284053 6.321240 6.463217 6.130104 6.765057 22 C 9.153045 7.397237 7.524123 7.324426 7.873305 23 C 9.153325 7.595886 7.556895 7.515571 7.904608 24 C 8.280390 6.770129 6.534345 6.570258 6.832687 25 C 7.315920 5.579847 5.285418 5.210335 5.525035 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699156 29 C 4.497783 5.047837 4.346676 5.135769 5.140035 30 C 4.211040 4.366356 3.844355 4.425842 4.668441 31 C 3.562088 3.092216 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819479 34 H 4.344889 2.658617 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525721 6.466281 6.754291 6.299337 7.053586 38 H 9.985265 8.252206 8.484228 8.258634 8.859309 39 H 8.535095 7.239708 6.881960 7.045996 7.166436 40 H 6.780990 5.113730 4.579158 4.582312 4.737378 41 H 3.848328 3.800557 2.722160 3.875285 3.838668 42 H 5.322070 6.092903 5.430977 6.189675 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814728 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186153 46 H 5.980590 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717060 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451318 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797475 24 C 5.531851 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206266 6.707140 27 C 4.869414 7.215875 6.518809 10.425978 7.312500 28 C 6.129795 8.516889 7.878090 11.758717 8.697225 29 C 6.577030 8.976719 8.525325 12.815132 9.497480 30 C 5.864281 8.200381 7.933933 12.645330 9.045844 31 C 4.513290 6.828552 6.574298 11.409045 7.713490 32 H 6.746702 7.906515 7.008221 8.765019 7.076464 33 H 5.678326 7.567044 7.153441 11.179729 8.001356 34 H 2.419864 4.139244 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781905 5.694050 36 H 3.491859 1.081017 2.215177 6.611471 2.941899 37 H 4.824569 2.747129 2.727837 4.584666 2.162944 38 H 6.862836 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765880 4.026426 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830647 10.570261 43 H 6.509120 8.763068 8.638178 13.544642 9.826011 44 H 3.363224 5.083678 4.955434 9.800540 6.064512 45 H 2.555789 3.869157 3.483052 8.044727 4.413086 46 H 2.756332 4.799410 4.170784 8.520714 5.052546 47 H 2.703543 4.533568 4.422013 9.434066 5.597928 48 H 3.435154 5.727332 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402901 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969633 9.001890 8.952575 7.852910 6.652487 27 C 8.630670 9.525103 9.274489 8.063502 6.994398 28 C 10.016980 10.909591 10.633862 9.402278 8.360074 29 C 10.782013 11.775732 11.626896 10.449288 9.323774 30 C 10.267602 11.364494 11.379544 10.294638 9.076265 31 C 8.911612 10.034992 10.112533 9.078768 7.825620 32 H 7.833463 8.262528 7.985590 7.237057 6.752425 33 H 9.006919 9.962038 10.018093 9.125032 8.078438 34 H 5.034706 5.924441 5.771268 4.663894 3.474753 35 H 6.797645 8.063937 8.384044 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289677 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179260 8.957399 8.575008 7.312914 6.347468 42 H 11.860686 12.842010 12.663804 11.466465 10.364418 43 H 11.002193 12.151949 12.249962 11.210279 9.958390 44 H 7.010170 8.165085 8.485532 7.726581 6.498092 45 H 5.332078 6.430280 6.739185 6.041078 4.859703 46 H 6.416951 7.395895 7.258201 6.091581 4.864234 47 H 6.812180 7.961322 8.093344 7.110852 5.799145 48 H 7.819361 8.911869 8.890885 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426504 6.208412 6.996519 7.068747 33 H 3.021517 3.488309 3.856532 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008252 5.060985 4.100761 36 H 7.271933 8.291475 9.588156 10.018416 9.197710 37 H 8.273007 9.075953 10.449128 11.099907 10.460570 38 H 9.977474 10.544060 11.929448 12.766765 12.311216 39 H 8.079428 8.103793 9.386961 10.526631 10.514711 40 H 5.843057 6.072512 7.416232 8.426722 8.268120 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330321 3.686170 4.787803 5.493337 5.259851 47 H 4.009941 4.749549 5.680975 6.004338 5.435866 48 H 2.665378 3.207380 3.967863 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709910 8.492798 5.178799 5.218630 37 H 9.080945 8.294848 9.184130 5.563691 6.814658 38 H 10.967053 9.010663 10.799585 6.946746 8.936824 39 H 9.377421 7.290304 9.403244 4.963153 8.061239 40 H 7.075584 6.407613 7.500531 2.706090 5.604046 41 H 3.371138 5.065884 4.067404 3.174849 4.530691 42 H 3.392059 7.756090 4.611532 6.933903 6.070355 43 H 2.137623 7.874459 3.951330 6.553312 4.571486 44 H 2.793322 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550678 3.053243 46 H 4.261334 7.302314 6.149651 2.621643 3.063677 47 H 4.435081 8.525007 6.747801 3.870364 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325018 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963367 4.306760 0.000000 40 H 4.756561 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735924 9.997383 7.251299 5.383621 42 H 11.086561 12.184444 13.837476 11.501705 9.447807 43 H 9.711803 11.111808 13.067867 11.482262 9.190511 44 H 5.969971 7.012800 8.966394 8.252772 6.073740 45 H 4.768272 5.425278 7.242652 6.626272 4.572223 46 H 5.815618 6.862957 8.427190 6.311189 3.969902 47 H 5.433517 7.013003 8.901685 7.516318 5.117762 48 H 6.732514 8.112567 9.909022 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759627 4.398000 47 H 4.917466 6.927970 6.017024 4.916231 4.842946 48 H 3.562379 5.190808 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9951226290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9407283293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000032 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3224 2687. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000335 -0.000003116 -0.000001978 2 9 -0.000000476 -0.000001487 -0.000000906 3 9 0.000002280 0.000002942 0.000001400 4 8 0.000000663 0.000000812 0.000000429 5 7 -0.000001997 0.000000834 0.000001028 6 7 -0.000002471 0.000001538 0.000001467 7 7 -0.000002874 0.000002462 0.000002161 8 7 0.000000414 -0.000000970 -0.000000698 9 7 0.000000006 0.000001700 0.000001116 10 6 -0.000002693 0.000002158 0.000002226 11 6 -0.000002628 0.000000965 0.000001316 12 6 -0.000001334 -0.000000184 0.000000111 13 6 0.000000037 -0.000000136 -0.000000111 14 6 0.000000885 -0.000001187 -0.000001097 15 6 0.000002340 -0.000001104 -0.000001303 16 6 0.000000412 -0.000001773 -0.000001142 17 6 -0.000000325 -0.000002744 -0.000001734 18 6 0.000000012 -0.000001563 -0.000000970 19 6 0.000000057 0.000001152 0.000000825 20 6 -0.000000044 -0.000000800 -0.000000723 21 6 -0.000000829 -0.000001323 -0.000000649 22 6 -0.000000854 -0.000000637 -0.000000192 23 6 0.000000085 0.000000428 0.000000273 24 6 0.000000732 0.000000980 0.000000431 25 6 0.000000736 0.000000336 0.000000012 26 6 0.000000682 0.000000225 -0.000000006 27 6 0.000001194 0.000001446 0.000000720 28 6 0.000001549 0.000001847 0.000000860 29 6 0.000001299 0.000001108 0.000000421 30 6 0.000000478 0.000000014 -0.000000084 31 6 0.000000207 -0.000000426 -0.000000323 32 1 -0.000003047 0.000003107 0.000002783 33 1 -0.000002252 0.000000860 0.000001112 34 1 0.000000565 0.000000503 0.000000093 35 1 0.000000417 -0.000001978 -0.000001383 36 1 -0.000000820 -0.000003374 -0.000002051 37 1 -0.000001434 -0.000002206 -0.000001078 38 1 -0.000001393 -0.000001029 -0.000000324 39 1 0.000001354 0.000001856 0.000000888 40 1 0.000001344 0.000000652 0.000000153 41 1 0.000001527 0.000002048 0.000000966 42 1 0.000001503 0.000001476 0.000000597 43 1 0.000000227 -0.000000592 -0.000000456 44 1 -0.000001857 -0.000001053 -0.000000159 45 1 -0.000001749 -0.000000695 -0.000000074 46 1 0.000002842 -0.000000351 -0.000000878 47 1 0.000002847 -0.000001880 -0.000001896 48 1 0.000002721 -0.000000838 -0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000043 Search for a local minimum. Step number 132 out of a maximum of 270 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 132 DE= 4.09D-12 DEPred=-1.52D-11 R=-2.69D-01 Trust test=-2.69D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.53266733D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002127 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 -0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 0.00000 0.00000 -0.00001 -0.00001 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.168633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021071 10.794853 2.824870 3 9 0 2.455996 9.486240 0.047731 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099839 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715612 12.471320 4.466377 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051866 11.684259 5.520920 11 6 0 1.469578 12.101878 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369448 15 6 0 -1.374619 7.097057 3.444434 16 6 0 -1.518756 7.871979 5.797060 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089404 6.421198 10.051807 22 6 0 0.857889 5.858322 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253853 5.357342 8.966505 25 6 0 1.297100 5.919478 8.134988 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328121 2.028191 28 6 0 1.343969 9.807267 0.734074 29 6 0 0.385399 10.606018 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021027 11.717449 5.999916 33 1 0 0.817819 12.487729 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985815 6.855586 10.483150 38 1 0 0.698102 5.838299 11.965386 39 1 0 3.166919 4.942187 8.552162 40 1 0 1.457201 5.942110 7.062410 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963854 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972771 11.058206 4.869080 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270156 6.489646 3.598495 48 1 0 -1.344991 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866807 5.493767 2.823403 0.000000 6 N 5.907173 5.167367 6.061645 3.048718 1.349074 7 N 7.601611 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189295 5.813297 5.928081 3.984776 2.080283 11 C 6.561153 3.982411 5.028210 3.741040 1.345160 12 C 4.052709 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701046 8.665380 10.768244 6.001735 6.949258 22 C 6.075625 9.886392 11.546421 6.880409 7.851012 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249929 9.830218 5.534746 7.064534 25 C 4.973135 7.935798 8.914513 4.405272 6.053731 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980752 6.887601 6.546459 4.704042 3.122217 33 H 6.737329 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005777 6.787056 37 H 4.427397 8.674032 11.298866 6.505032 7.192860 38 H 6.777672 10.747575 12.586825 7.899433 8.690938 39 H 7.115921 9.693854 9.668463 5.729885 7.404569 40 H 4.910863 7.321492 7.922384 3.570879 5.580712 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113811 2.312376 6.121513 3.364315 2.072954 45 H 3.469330 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539683 2.600252 5.139530 47 H 3.519093 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980253 7.992146 2.304925 7.760410 7.300749 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133338 10.263323 6.471873 1.163200 8.976755 20 C 5.554460 7.784806 2.454832 5.389839 6.772982 21 C 6.440165 8.698800 3.724344 4.831487 7.622094 22 C 7.152807 9.406116 4.867707 3.508833 8.222318 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288153 8.430484 4.238761 3.509921 7.248362 25 C 5.472106 7.641827 2.858099 4.832865 6.568504 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257278 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417925 29 C 6.066673 5.267330 7.187959 13.816414 6.113399 30 C 5.836936 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843273 8.883935 3.348751 7.721526 8.153149 37 H 6.802021 9.024333 4.065725 5.637402 8.015153 38 H 7.972962 10.212857 5.828342 3.488893 9.013689 39 H 6.562222 8.578179 4.881147 3.491350 7.393051 40 H 5.092066 7.138177 2.510729 5.649224 6.155601 41 H 4.081898 4.318743 4.905996 10.595725 4.391005 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692566 18 C 6.611854 4.330141 4.227557 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230020 20 C 7.309189 5.297185 5.226718 4.916641 5.465132 21 C 8.284087 6.321268 6.463233 6.130110 6.765053 22 C 9.153075 7.397261 7.524138 7.324431 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280366 6.770115 6.534337 6.570256 6.832692 25 C 7.315892 5.579830 5.285407 5.210332 5.525040 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140030 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078765 5.685377 5.840863 4.953358 5.698309 37 H 8.525779 6.466326 6.754318 6.299347 7.053581 38 H 9.985312 8.252241 8.484250 8.258640 8.859304 39 H 8.535049 7.239681 6.881943 7.045991 7.166443 40 H 6.780934 5.113692 4.579133 4.582305 4.737389 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574302 11.409050 7.713494 32 H 6.746702 7.906520 7.008224 8.765022 7.076467 33 H 5.678327 7.567053 7.153447 11.179733 8.001361 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584665 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830651 10.570263 43 H 6.509121 8.763071 8.638181 13.544647 9.826015 44 H 3.363226 5.083684 4.955439 9.800545 6.064517 45 H 2.555790 3.869165 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422008 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952580 7.852901 6.652476 27 C 8.630685 9.525117 9.274492 8.063492 6.994385 28 C 10.016994 10.909605 10.633865 9.402268 8.360061 29 C 10.782029 11.775747 11.626900 10.449279 9.323763 30 C 10.267618 11.364509 11.379548 10.294630 9.076255 31 C 8.911628 10.035007 10.112537 9.078760 7.825610 32 H 7.833500 8.262564 7.985593 7.237024 6.752390 33 H 9.006951 9.962067 10.018098 9.125010 8.078413 34 H 5.034721 5.924455 5.771273 4.663886 3.474741 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261351 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312903 6.347455 42 H 11.860702 12.842024 12.663808 11.466455 10.364407 43 H 11.002209 12.151964 12.249967 11.210271 9.958380 44 H 7.010195 8.165107 8.485537 7.726567 6.498076 45 H 5.332107 6.430304 6.739190 6.041063 4.859684 46 H 6.416947 7.395893 7.258203 6.091588 4.864242 47 H 6.812166 7.961310 8.093341 7.110858 5.799153 48 H 7.819359 8.911868 8.890887 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488302 3.856527 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273034 9.075979 10.449153 11.099934 10.460597 38 H 9.977495 10.544082 11.929469 12.766787 12.311238 39 H 8.079410 8.103772 9.386941 10.526611 10.514693 40 H 5.843032 6.072485 7.416205 8.426698 8.268098 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686162 4.787794 5.493330 5.259846 47 H 4.009939 4.749544 5.680969 6.004334 5.435865 48 H 2.665377 3.207376 3.967858 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709915 8.492808 5.178802 5.218628 37 H 9.080972 8.294911 9.184185 5.563715 6.814669 38 H 10.967075 9.010719 10.799630 6.946764 8.936831 39 H 9.377404 7.290242 9.403202 4.963137 8.061233 40 H 7.075562 6.407545 7.500480 2.706059 5.604039 41 H 3.371138 5.065894 4.067396 3.174847 4.530689 42 H 3.392059 7.756102 4.611530 6.933902 6.070354 43 H 2.137623 7.874466 3.951331 6.553311 4.571486 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621643 3.063677 47 H 4.435081 8.525006 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735948 9.997403 7.251277 5.383591 42 H 11.086561 12.184471 13.837499 11.501685 9.447783 43 H 9.711805 11.111836 13.067890 11.482245 9.190490 44 H 5.969977 7.012843 8.966426 8.252746 6.073706 45 H 4.768280 5.425327 7.242687 6.626243 4.572183 46 H 5.815616 6.862951 8.427185 6.311199 3.969918 47 H 5.433508 7.012982 8.901667 7.516331 5.117782 48 H 6.732509 8.112565 9.909020 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457592 6.095051 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947508750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403565941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000029 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000165 -0.000003176 -0.000002037 2 9 -0.000000453 -0.000001539 -0.000000866 3 9 0.000002238 0.000002960 0.000001418 4 8 0.000000674 0.000000818 0.000000366 5 7 -0.000002193 0.000000682 0.000000905 6 7 -0.000002158 0.000001337 0.000001533 7 7 -0.000002874 0.000002111 0.000002176 8 7 0.000000460 -0.000000959 -0.000000742 9 7 -0.000000022 0.000001746 0.000001090 10 6 -0.000002854 0.000002539 0.000002164 11 6 -0.000002214 0.000001453 0.000001418 12 6 -0.000001555 -0.000000497 0.000000095 13 6 0.000000240 -0.000000100 -0.000000101 14 6 0.000000736 -0.000001335 -0.000000977 15 6 0.000002431 -0.000001052 -0.000001240 16 6 0.000000322 -0.000001609 -0.000001248 17 6 -0.000000469 -0.000002736 -0.000001690 18 6 -0.000000046 -0.000001523 -0.000000991 19 6 0.000000176 0.000001037 0.000000904 20 6 -0.000000026 -0.000000876 -0.000000432 21 6 -0.000000788 -0.000001278 -0.000000727 22 6 -0.000000845 -0.000000609 -0.000000239 23 6 -0.000000143 0.000000562 0.000000290 24 6 0.000000774 0.000000941 0.000000328 25 6 0.000000705 0.000000275 0.000000014 26 6 0.000000476 0.000000366 0.000000131 27 6 0.000001331 0.000001454 0.000000598 28 6 0.000001602 0.000001850 0.000000821 29 6 0.000001195 0.000001149 0.000000479 30 6 0.000000595 -0.000000029 -0.000000176 31 6 0.000000181 -0.000000354 -0.000000298 32 1 -0.000003131 0.000003091 0.000002739 33 1 -0.000002345 0.000000812 0.000001075 34 1 0.000000568 0.000000458 0.000000240 35 1 0.000000369 -0.000001965 -0.000001390 36 1 -0.000000733 -0.000003409 -0.000002051 37 1 -0.000001392 -0.000002152 -0.000001104 38 1 -0.000001357 -0.000000999 -0.000000324 39 1 0.000001374 0.000001797 0.000000890 40 1 0.000001325 0.000000640 0.000000091 41 1 0.000001554 0.000002021 0.000000981 42 1 0.000001500 0.000001466 0.000000628 43 1 0.000000250 -0.000000613 -0.000000449 44 1 -0.000001888 -0.000000989 -0.000000282 45 1 -0.000001769 -0.000000683 0.000000002 46 1 0.000002796 -0.000000356 -0.000000900 47 1 0.000002829 -0.000001892 -0.000001909 48 1 0.000002720 -0.000000835 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000043 Search for a local minimum. Step number 133 out of a maximum of 270 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 133 DE= -3.23D-11 DEPred=-1.17D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.58039312D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.175605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702270 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486259 0.047739 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085107 11.153078 5.099842 6 7 0 2.101562 10.866819 5.939411 7 7 0 2.715599 12.471329 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272244 11.916708 10 6 0 3.051858 11.684262 5.520923 11 6 0 1.469567 12.101884 4.227252 12 6 0 -0.145207 10.402449 5.142133 13 6 0 -0.085433 9.167042 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444429 16 6 0 -1.518757 7.871972 5.797055 17 6 0 -2.201514 7.295687 8.059295 18 6 0 -0.887685 7.036532 7.763086 19 6 0 3.017360 4.743806 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089385 6.421236 10.051808 22 6 0 0.857908 5.858361 10.892276 23 6 0 2.035992 5.322359 10.351025 24 6 0 2.253835 5.357304 8.966498 25 6 0 1.297082 5.919440 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343977 9.807279 0.734079 29 6 0 0.385405 10.606028 0.126391 30 6 0 -0.757881 10.929728 0.851251 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021019 11.717453 5.999918 33 1 0 0.817804 12.487736 3.456418 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102790 8.976852 37 1 0 -0.985781 6.855655 10.483152 38 1 0 0.698136 5.838368 11.965391 39 1 0 3.166886 4.942119 8.552153 40 1 0 1.457169 5.942044 7.062400 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533521 10.963868 -0.886764 43 1 0 -1.539960 11.550722 0.427233 44 1 0 -0.972776 11.058199 4.869079 45 1 0 -0.281773 10.076398 6.174459 46 1 0 -0.494568 6.482805 3.647958 47 1 0 -2.270151 6.489639 3.598486 48 1 0 -1.344982 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493759 2.823405 0.000000 6 N 5.907169 5.167367 6.061632 3.048716 1.349074 7 N 7.601605 5.285948 5.338771 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620227 13.034811 8.925611 10.063298 10 C 7.189291 5.813296 5.928069 3.984778 2.080283 11 C 6.561146 3.982411 5.028209 3.741048 1.345160 12 C 4.052702 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184973 11.505572 12.144591 7.892481 9.066154 20 C 3.980358 7.582250 9.429882 4.688935 5.977459 21 C 4.701046 8.665363 10.768230 6.001718 6.949225 22 C 6.075626 9.886378 11.546408 6.880394 7.850983 23 C 6.760272 10.151399 11.120799 6.682552 7.904201 24 C 6.290453 9.249935 9.830229 5.534756 7.064556 25 C 4.973133 7.935806 8.914527 4.405285 6.053756 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574694 28 C 7.601943 4.082922 1.345633 4.032275 4.575813 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546444 4.704043 3.122217 33 H 6.737320 3.365110 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787048 37 H 4.427399 8.674004 11.298842 6.505006 7.192805 38 H 6.777673 10.747553 12.586804 7.899412 8.690895 39 H 7.115919 9.693869 9.668486 5.729905 7.404611 40 H 4.910858 7.321510 7.922412 3.570911 5.580765 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113805 2.312375 6.121508 3.364315 2.072953 45 H 3.469323 3.842016 6.736498 2.721303 2.045092 46 H 4.222537 4.647729 5.539694 2.600253 5.139532 47 H 3.519101 4.381246 6.627526 3.931325 5.937970 48 H 4.645658 3.477942 4.927412 3.334113 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063868 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819728 0.000000 11 C 2.203699 1.321466 5.613857 11.222026 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329335 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300743 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133335 10.263323 6.471871 1.163200 8.976754 20 C 5.554455 7.784803 2.454832 5.389838 6.772980 21 C 6.440130 8.698765 3.724340 4.831488 7.622059 22 C 7.152776 9.406085 4.867704 3.508834 8.222286 23 C 7.085738 9.284321 5.075383 2.592365 8.052061 24 C 6.288180 8.430516 4.238762 3.509920 7.248396 25 C 5.472136 7.641860 2.858102 4.832864 6.568540 26 C 3.967338 4.235142 4.396090 11.257933 4.550648 27 C 4.298803 4.257276 5.160078 11.410077 4.602543 28 C 5.365822 4.786296 6.515091 12.719893 5.417915 29 C 6.066664 5.267324 7.187959 13.816410 6.113390 30 C 5.836930 5.245074 6.664132 13.699680 6.073654 31 C 4.857158 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099336 12.167840 3.146228 34 H 3.226169 4.967930 1.880402 8.087024 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883926 3.348751 7.721523 8.153141 37 H 6.801963 9.024272 4.065718 5.637403 8.015091 38 H 7.972914 10.212806 5.828338 3.488893 9.013638 39 H 6.562271 8.578237 4.881151 3.491349 7.393110 40 H 5.092127 7.138242 2.510735 5.649224 6.155669 41 H 4.081887 4.318743 4.905997 10.595722 4.390997 42 H 7.004630 5.974121 8.264397 14.814769 6.922387 43 H 6.641725 5.939028 7.426099 14.617251 6.859177 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758382 46 H 5.586611 6.843787 2.960709 9.583033 6.568127 47 H 6.614492 7.835277 3.473846 10.542459 7.681383 48 H 6.030951 6.810604 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781984 3.914749 4.692570 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264085 8.881976 8.853046 8.890328 9.230018 20 C 7.309185 5.297179 5.226715 4.916640 5.465133 21 C 8.284054 6.321241 6.463217 6.130104 6.765056 22 C 9.153046 7.397237 7.524123 7.324426 7.873304 23 C 9.153327 7.595887 7.556896 7.515571 7.904608 24 C 8.280392 6.770130 6.534346 6.570258 6.832686 25 C 7.315921 5.579848 5.285418 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699156 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658617 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525722 6.466281 6.754291 6.299338 7.053586 38 H 9.985266 8.252207 8.484229 8.258634 8.859309 39 H 8.535098 7.239710 6.881961 7.045996 7.166435 40 H 6.780991 5.113731 4.579159 4.582312 4.737377 41 H 3.848328 3.800557 2.722160 3.875285 3.838668 42 H 5.322069 6.092903 5.430977 6.189675 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186152 46 H 5.980590 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717060 3.032468 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707140 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129795 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976719 8.525325 12.815133 9.497480 30 C 5.864281 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746703 7.906515 7.008222 8.765022 7.076466 33 H 5.678326 7.567043 7.153441 11.179732 8.001356 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584667 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765880 4.026426 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826011 44 H 3.363224 5.083677 4.955434 9.800541 6.064512 45 H 2.555789 3.869156 3.483052 8.044729 4.413087 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533569 4.422013 9.434065 5.597927 48 H 3.435154 5.727332 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969633 9.001890 8.952576 7.852910 6.652487 27 C 8.630670 9.525104 9.274489 8.063502 6.994398 28 C 10.016980 10.909591 10.633862 9.402279 8.360074 29 C 10.782013 11.775732 11.626897 10.449288 9.323775 30 C 10.267602 11.364494 11.379544 10.294639 9.076265 31 C 8.911612 10.034992 10.112533 9.078768 7.825620 32 H 7.833464 8.262530 7.985593 7.237060 6.752428 33 H 9.006919 9.962039 10.018095 9.125034 8.078439 34 H 5.034706 5.924441 5.771269 4.663895 3.474753 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179260 8.957400 8.575008 7.312915 6.347469 42 H 11.860687 12.842010 12.663805 11.466465 10.364418 43 H 11.002193 12.151949 12.249963 11.210279 9.958390 44 H 7.010170 8.165085 8.485533 7.726582 6.498093 45 H 5.332078 6.430280 6.739186 6.041079 4.859704 46 H 6.416951 7.395895 7.258200 6.091579 4.864233 47 H 6.812179 7.961321 8.093343 7.110850 5.799144 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426504 6.208412 6.996519 7.068746 33 H 3.021517 3.488309 3.856532 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273007 9.075953 10.449128 11.099907 10.460570 38 H 9.977474 10.544061 11.929448 12.766765 12.311216 39 H 8.079429 8.103793 9.386962 10.526631 10.514711 40 H 5.843057 6.072513 7.416232 8.426722 8.268120 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330321 3.686170 4.787803 5.493337 5.259851 47 H 4.009940 4.749549 5.680975 6.004338 5.435867 48 H 2.665378 3.207380 3.967863 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917607 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709909 8.492796 5.178799 5.218629 37 H 9.080945 8.294849 9.184130 5.563691 6.814659 38 H 10.967054 9.010664 10.799586 6.946746 8.936825 39 H 9.377422 7.290308 9.403246 4.963154 8.061239 40 H 7.075584 6.407616 7.500532 2.706091 5.604046 41 H 3.371138 5.065884 4.067404 3.174849 4.530691 42 H 3.392059 7.756090 4.611531 6.933903 6.070355 43 H 2.137623 7.874459 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550678 3.053243 46 H 4.261334 7.302313 6.149651 2.621642 3.063677 47 H 4.435081 8.525006 6.747801 3.870364 2.518516 48 H 3.081860 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325018 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963368 4.306760 0.000000 40 H 4.756561 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735924 9.997383 7.251299 5.383621 42 H 11.086561 12.184444 13.837476 11.501706 9.447807 43 H 9.711802 11.111808 13.067867 11.482263 9.190511 44 H 5.969970 7.012799 8.966394 8.252773 6.073740 45 H 4.768271 5.425278 7.242652 6.626273 4.572225 46 H 5.815619 6.862957 8.427190 6.311187 3.969901 47 H 5.433517 7.013003 8.901684 7.516316 5.117761 48 H 6.732514 8.112567 9.909021 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759626 4.398000 47 H 4.917466 6.927970 6.017024 4.916230 4.842946 48 H 3.562379 5.190808 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950837002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406893993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2008 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000318 -0.000003122 -0.000001983 2 9 -0.000000490 -0.000001486 -0.000000900 3 9 0.000002285 0.000002940 0.000001395 4 8 0.000000660 0.000000826 0.000000417 5 7 -0.000002012 0.000000796 0.000001039 6 7 -0.000002441 0.000001538 0.000001469 7 7 -0.000002860 0.000002434 0.000002161 8 7 0.000000384 -0.000000950 -0.000000733 9 7 0.000000041 0.000001680 0.000001149 10 6 -0.000002725 0.000002175 0.000002222 11 6 -0.000002594 0.000001022 0.000001317 12 6 -0.000001349 -0.000000220 0.000000111 13 6 0.000000043 -0.000000114 -0.000000122 14 6 0.000000871 -0.000001202 -0.000001074 15 6 0.000002348 -0.000001108 -0.000001302 16 6 0.000000444 -0.000001770 -0.000001145 17 6 -0.000000334 -0.000002753 -0.000001712 18 6 0.000000003 -0.000001555 -0.000000986 19 6 -0.000000083 0.000001232 0.000000694 20 6 -0.000000034 -0.000000814 -0.000000653 21 6 -0.000000782 -0.000001342 -0.000000666 22 6 -0.000000805 -0.000000656 -0.000000231 23 6 0.000000076 0.000000431 0.000000312 24 6 0.000000741 0.000000967 0.000000495 25 6 0.000000724 0.000000334 0.000000034 26 6 0.000000652 0.000000247 0.000000006 27 6 0.000001184 0.000001450 0.000000727 28 6 0.000001540 0.000001859 0.000000848 29 6 0.000001276 0.000001112 0.000000438 30 6 0.000000489 0.000000003 -0.000000080 31 6 0.000000262 -0.000000436 -0.000000345 32 1 -0.000003050 0.000003106 0.000002781 33 1 -0.000002266 0.000000857 0.000001103 34 1 0.000000564 0.000000494 0.000000114 35 1 0.000000417 -0.000001984 -0.000001379 36 1 -0.000000815 -0.000003376 -0.000002050 37 1 -0.000001428 -0.000002207 -0.000001083 38 1 -0.000001387 -0.000001031 -0.000000346 39 1 0.000001348 0.000001858 0.000000892 40 1 0.000001348 0.000000652 0.000000146 41 1 0.000001534 0.000002042 0.000000969 42 1 0.000001505 0.000001473 0.000000599 43 1 0.000000233 -0.000000596 -0.000000455 44 1 -0.000001849 -0.000001049 -0.000000165 45 1 -0.000001746 -0.000000688 -0.000000075 46 1 0.000002832 -0.000000349 -0.000000882 47 1 0.000002845 -0.000001882 -0.000001898 48 1 0.000002720 -0.000000839 -0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000038 Search for a local minimum. Step number 134 out of a maximum of 270 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 134 DE= 2.23D-11 DEPred=-1.18D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.06869570D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.048301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486241 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101565 10.866824 5.939413 7 7 0 2.715611 12.471320 4.466378 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469578 12.101878 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421200 10.051807 22 6 0 0.857891 5.858325 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357339 8.966504 25 6 0 1.297099 5.919476 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021026 11.717449 5.999917 33 1 0 0.817819 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739549 7.102790 8.976853 37 1 0 -0.985813 6.855591 10.483150 38 1 0 0.698104 5.838303 11.965387 39 1 0 3.166917 4.942183 8.552161 40 1 0 1.457200 5.942106 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972771 11.058206 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493767 2.823403 0.000000 6 N 5.907172 5.167368 6.061645 3.048718 1.349074 7 N 7.601610 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928081 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052708 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649725 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701046 8.665379 10.768243 6.001734 6.949256 22 C 6.075625 9.886392 11.546421 6.880408 7.851010 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249929 9.830219 5.534747 7.064535 25 C 4.973135 7.935799 8.914514 4.405273 6.053732 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546459 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674030 11.298864 6.505031 7.192856 38 H 6.777672 10.747574 12.586824 7.899431 8.690936 39 H 7.115921 9.693856 9.668464 5.729886 7.404572 40 H 4.910862 7.321493 7.922386 3.570881 5.580715 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312376 6.121514 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539683 2.600252 5.139530 47 H 3.519094 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263324 6.471873 1.163200 8.976755 20 C 5.554459 7.784806 2.454832 5.389839 6.772982 21 C 6.440162 8.698797 3.724344 4.831487 7.622092 22 C 7.152805 9.406114 4.867707 3.508834 8.222316 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288155 8.430486 4.238761 3.509921 7.248364 25 C 5.472108 7.641828 2.858099 4.832865 6.568506 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257278 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816414 6.113399 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883934 3.348751 7.721526 8.153147 37 H 6.802017 9.024329 4.065725 5.637402 8.015148 38 H 7.972959 10.212854 5.828342 3.488893 9.013686 39 H 6.562225 8.578183 4.881148 3.491350 7.393054 40 H 5.092070 7.138181 2.510729 5.649224 6.155605 41 H 4.081898 4.318743 4.905996 10.595725 4.391005 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970293 4.054737 10.892422 4.124868 45 H 2.521960 4.199696 2.742489 9.135011 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611854 4.330141 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230020 20 C 7.309189 5.297184 5.226718 4.916640 5.465132 21 C 8.284085 6.321266 6.463232 6.130109 6.765053 22 C 9.153074 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280367 6.770116 6.534338 6.570256 6.832691 25 C 7.315894 5.579831 5.285408 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685376 5.840863 4.953358 5.698309 37 H 8.525775 6.466323 6.754317 6.299347 7.053581 38 H 9.985309 8.252239 8.484248 8.258640 8.859304 39 H 8.535052 7.239683 6.881944 7.045992 7.166443 40 H 6.780937 5.113694 4.579134 4.582306 4.737388 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567052 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830651 10.570263 43 H 6.509121 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955439 9.800545 6.064516 45 H 2.555790 3.869164 3.483058 8.044733 4.413092 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533561 4.422008 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001904 8.952579 7.852902 6.652477 27 C 8.630684 9.525117 9.274492 8.063492 6.994386 28 C 10.016993 10.909604 10.633865 9.402269 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323764 30 C 10.267617 11.364508 11.379548 10.294631 9.076255 31 C 8.911627 10.035006 10.112537 9.078761 7.825611 32 H 7.833498 8.262561 7.985593 7.237026 6.752392 33 H 9.006949 9.962065 10.018098 9.125011 8.078415 34 H 5.034721 5.924454 5.771273 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151402 36 H 2.939961 4.261351 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575011 7.312904 6.347456 42 H 11.860701 12.842024 12.663808 11.466456 10.364408 43 H 11.002208 12.151964 12.249967 11.210272 9.958381 44 H 7.010194 8.165106 8.485537 7.726568 6.498077 45 H 5.332105 6.430303 6.739190 6.041064 4.859685 46 H 6.416947 7.395893 7.258203 6.091587 4.864241 47 H 6.812166 7.961310 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488302 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273032 9.075977 10.449152 11.099932 10.460596 38 H 9.977494 10.544080 11.929468 12.766786 12.311237 39 H 8.079411 8.103774 9.386942 10.526612 10.514694 40 H 5.843034 6.072487 7.416207 8.426699 8.268099 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686162 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435865 48 H 2.665377 3.207377 3.967858 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492807 5.178802 5.218628 37 H 9.080971 8.294907 9.184182 5.563713 6.814669 38 H 10.967074 9.010715 10.799627 6.946763 8.936831 39 H 9.377406 7.290246 9.403204 4.963138 8.061234 40 H 7.075563 6.407549 7.500483 2.706061 5.604040 41 H 3.371138 5.065894 4.067396 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070354 43 H 2.137623 7.874466 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621643 3.063677 47 H 4.435082 8.525006 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735946 9.997402 7.251278 5.383593 42 H 11.086561 12.184469 13.837497 11.501687 9.447784 43 H 9.711804 11.111834 13.067888 11.482247 9.190492 44 H 5.969976 7.012840 8.966424 8.252748 6.073708 45 H 4.768279 5.425324 7.242685 6.626245 4.572186 46 H 5.815617 6.862952 8.427185 6.311198 3.969916 47 H 5.433509 7.012983 8.901668 7.516330 5.117781 48 H 6.732510 8.112565 9.909020 8.020442 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457592 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947686057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403743237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000026 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1276 219. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000156 -0.000003180 -0.000002036 2 9 -0.000000454 -0.000001538 -0.000000862 3 9 0.000002233 0.000002963 0.000001420 4 8 0.000000671 0.000000807 0.000000364 5 7 -0.000002170 0.000000692 0.000000902 6 7 -0.000002187 0.000001343 0.000001511 7 7 -0.000002879 0.000002131 0.000002168 8 7 0.000000486 -0.000000957 -0.000000766 9 7 0.000000024 0.000001718 0.000001130 10 6 -0.000002841 0.000002521 0.000002181 11 6 -0.000002242 0.000001420 0.000001428 12 6 -0.000001545 -0.000000473 0.000000099 13 6 0.000000253 -0.000000101 -0.000000097 14 6 0.000000738 -0.000001337 -0.000000980 15 6 0.000002432 -0.000001049 -0.000001240 16 6 0.000000301 -0.000001606 -0.000001243 17 6 -0.000000509 -0.000002719 -0.000001697 18 6 -0.000000066 -0.000001516 -0.000000997 19 6 -0.000000144 0.000001227 0.000000625 20 6 -0.000000013 -0.000000879 -0.000000463 21 6 -0.000000787 -0.000001291 -0.000000621 22 6 -0.000000625 -0.000000716 -0.000000298 23 6 -0.000000019 0.000000491 0.000000377 24 6 0.000000754 0.000000929 0.000000567 25 6 0.000000805 0.000000227 0.000000013 26 6 0.000000487 0.000000359 0.000000126 27 6 0.000001331 0.000001455 0.000000596 28 6 0.000001609 0.000001838 0.000000834 29 6 0.000001206 0.000001149 0.000000468 30 6 0.000000584 -0.000000021 -0.000000181 31 6 0.000000176 -0.000000363 -0.000000285 32 1 -0.000003125 0.000003093 0.000002740 33 1 -0.000002338 0.000000810 0.000001078 34 1 0.000000568 0.000000462 0.000000235 35 1 0.000000369 -0.000001962 -0.000001393 36 1 -0.000000735 -0.000003412 -0.000002043 37 1 -0.000001421 -0.000002138 -0.000001108 38 1 -0.000001383 -0.000000985 -0.000000367 39 1 0.000001321 0.000001827 0.000000879 40 1 0.000001312 0.000000651 0.000000072 41 1 0.000001548 0.000002027 0.000000977 42 1 0.000001500 0.000001467 0.000000625 43 1 0.000000246 -0.000000611 -0.000000450 44 1 -0.000001889 -0.000000990 -0.000000282 45 1 -0.000001772 -0.000000682 0.000000000 46 1 0.000002798 -0.000000356 -0.000000899 47 1 0.000002828 -0.000001891 -0.000001909 48 1 0.000002720 -0.000000835 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000041 Search for a local minimum. Step number 135 out of a maximum of 270 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 135 DE= 3.91D-11 DEPred=-1.05D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.10806647D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.003733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486258 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153078 5.099842 6 7 0 2.101561 10.866820 5.939411 7 7 0 2.715599 12.471330 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815387 4.272243 11.916707 10 6 0 3.051858 11.684263 5.520923 11 6 0 1.469566 12.101884 4.227252 12 6 0 -0.145207 10.402449 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518756 7.871972 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089386 6.421235 10.051808 22 6 0 0.857908 5.858359 10.892276 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253835 5.357304 8.966498 25 6 0 1.297083 5.919441 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343977 9.807278 0.734079 29 6 0 0.385405 10.606027 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717454 5.999918 33 1 0 0.817804 12.487736 3.456417 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122439 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985781 6.855654 10.483152 38 1 0 0.698135 5.838366 11.965391 39 1 0 3.166886 4.942120 8.552153 40 1 0 1.457169 5.942046 7.062400 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533521 10.963867 -0.886765 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972776 11.058199 4.869079 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489639 3.598486 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907168 5.167367 6.061632 3.048716 1.349074 7 N 7.601604 5.285948 5.338771 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620227 13.034810 8.925611 10.063299 10 C 7.189290 5.813296 5.928069 3.984778 2.080283 11 C 6.561146 3.982411 5.028209 3.741047 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284954 19 C 8.184972 11.505572 12.144590 7.892480 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665364 10.768231 6.001719 6.949226 22 C 6.075626 9.886378 11.546408 6.880394 7.850985 23 C 6.760272 10.151399 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830229 5.534756 7.064557 25 C 4.973133 7.935806 8.914526 4.405284 6.053756 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546444 4.704043 3.122217 33 H 6.737320 3.365110 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674005 11.298842 6.505007 7.192807 38 H 6.777673 10.747554 12.586805 7.899412 8.690896 39 H 7.115919 9.693869 9.668485 5.729905 7.404611 40 H 4.910858 7.321510 7.922411 3.570910 5.580764 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539693 2.600252 5.139531 47 H 3.519102 4.381246 6.627526 3.931325 5.937970 48 H 4.645658 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063869 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880387 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133336 10.263324 6.471871 1.163200 8.976755 20 C 5.554456 7.784804 2.454832 5.389837 6.772980 21 C 6.440131 8.698766 3.724340 4.831487 7.622060 22 C 7.152777 9.406086 4.867704 3.508833 8.222287 23 C 7.085739 9.284322 5.075383 2.592364 8.052062 24 C 6.288181 8.430516 4.238762 3.509920 7.248396 25 C 5.472136 7.641860 2.858102 4.832864 6.568540 26 C 3.967338 4.235142 4.396090 11.257933 4.550648 27 C 4.298803 4.257276 5.160078 11.410077 4.602543 28 C 5.365822 4.786296 6.515091 12.719892 5.417915 29 C 6.066664 5.267325 7.187959 13.816409 6.113390 30 C 5.836930 5.245074 6.664132 13.699680 6.073654 31 C 4.857158 4.749570 5.331943 12.486018 5.343216 32 H 2.100370 2.150388 6.316530 9.512195 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967930 1.880402 8.087024 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801965 9.024273 4.065718 5.637403 8.015093 38 H 7.972916 10.212808 5.828338 3.488893 9.013639 39 H 6.562272 8.578237 4.881151 3.491349 7.393110 40 H 5.092127 7.138241 2.510735 5.649224 6.155668 41 H 4.081887 4.318743 4.905997 10.595722 4.390998 42 H 7.004630 5.974121 8.264397 14.814769 6.922388 43 H 6.641725 5.939029 7.426099 14.617251 6.859177 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742489 9.135007 3.758382 46 H 5.586611 6.843786 2.960709 9.583032 6.568127 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781983 3.914749 4.692570 18 C 6.611850 4.330135 4.227553 3.662337 4.346442 19 C 10.264086 8.881976 8.853046 8.890327 9.230017 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284055 6.321242 6.463217 6.130104 6.765056 22 C 9.153047 7.397239 7.524124 7.324426 7.873304 23 C 9.153328 7.595888 7.556896 7.515571 7.904607 24 C 8.280392 6.770131 6.534346 6.570258 6.832686 25 C 7.315921 5.579848 5.285418 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525723 6.466283 6.754292 6.299338 7.053586 38 H 9.985267 8.252208 8.484229 8.258634 8.859308 39 H 8.535097 7.239710 6.881960 7.045996 7.166434 40 H 6.780991 5.113731 4.579158 4.582311 4.737377 41 H 3.848327 3.800557 2.722160 3.875284 3.838668 42 H 5.322070 6.092903 5.430977 6.189675 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707140 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746702 7.906514 7.008222 8.765023 7.076466 33 H 5.678326 7.567043 7.153441 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584666 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765880 4.026426 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083677 4.955434 9.800542 6.064513 45 H 2.555789 3.869156 3.483052 8.044729 4.413087 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533569 4.422013 9.434063 5.597927 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969634 9.001890 8.952576 7.852910 6.652487 27 C 8.630671 9.525104 9.274489 8.063502 6.994398 28 C 10.016980 10.909591 10.633862 9.402278 8.360074 29 C 10.782014 11.775733 11.626897 10.449288 9.323774 30 C 10.267602 11.364495 11.379544 10.294639 9.076265 31 C 8.911613 10.034992 10.112533 9.078768 7.825620 32 H 7.833465 8.262532 7.985594 7.237061 6.752428 33 H 9.006921 9.962040 10.018096 9.125034 8.078439 34 H 5.034707 5.924441 5.771269 4.663895 3.474753 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179261 8.957400 8.575008 7.312914 6.347468 42 H 11.860687 12.842010 12.663805 11.466465 10.364418 43 H 11.002193 12.151950 12.249963 11.210279 9.958390 44 H 7.010171 8.165086 8.485534 7.726582 6.498093 45 H 5.332079 6.430281 6.739186 6.041080 4.859705 46 H 6.416950 7.395894 7.258199 6.091579 4.864233 47 H 6.812179 7.961321 8.093342 7.110849 5.799143 48 H 7.819360 8.911868 8.890884 7.766394 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996519 7.068747 33 H 3.021516 3.488309 3.856532 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273008 9.075954 10.449128 11.099908 10.460571 38 H 9.977475 10.544061 11.929448 12.766766 12.311217 39 H 8.079428 8.103793 9.386961 10.526631 10.514711 40 H 5.843056 6.072512 7.416231 8.426721 8.268120 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259850 47 H 4.009940 4.749549 5.680974 6.004338 5.435866 48 H 2.665378 3.207380 3.967863 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917607 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709908 8.492796 5.178799 5.218629 37 H 9.080946 8.294850 9.184132 5.563692 6.814659 38 H 10.967054 9.010666 10.799587 6.946746 8.936825 39 H 9.377421 7.290309 9.403246 4.963154 8.061239 40 H 7.075583 6.407616 7.500532 2.706090 5.604046 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756090 4.611531 6.933903 6.070355 43 H 2.137623 7.874459 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149651 2.621642 3.063677 47 H 4.435081 8.525006 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325018 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963367 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735924 9.997383 7.251299 5.383621 42 H 11.086560 12.184445 13.837477 11.501705 9.447806 43 H 9.711802 11.111809 13.067868 11.482263 9.190511 44 H 5.969969 7.012801 8.966395 8.252773 6.073740 45 H 4.768270 5.425280 7.242653 6.626273 4.572224 46 H 5.815619 6.862957 8.427189 6.311187 3.969900 47 H 5.433518 7.013002 8.901683 7.516316 5.117760 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759626 4.397999 47 H 4.917466 6.927970 6.017024 4.916231 4.842946 48 H 3.562379 5.190808 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950970107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9407027101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000025 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000315 -0.000003121 -0.000001995 2 9 -0.000000485 -0.000001489 -0.000000907 3 9 0.000002285 0.000002940 0.000001394 4 8 0.000000657 0.000000835 0.000000407 5 7 -0.000002010 0.000000780 0.000001035 6 7 -0.000002426 0.000001535 0.000001474 7 7 -0.000002856 0.000002421 0.000002162 8 7 0.000000374 -0.000000953 -0.000000713 9 7 0.000000031 0.000001687 0.000001140 10 6 -0.000002737 0.000002184 0.000002219 11 6 -0.000002576 0.000001051 0.000001322 12 6 -0.000001364 -0.000000243 0.000000113 13 6 0.000000051 -0.000000112 -0.000000123 14 6 0.000000862 -0.000001212 -0.000001063 15 6 0.000002353 -0.000001104 -0.000001296 16 6 0.000000446 -0.000001763 -0.000001143 17 6 -0.000000323 -0.000002759 -0.000001712 18 6 0.000000023 -0.000001560 -0.000000987 19 6 0.000000040 0.000001157 0.000000800 20 6 -0.000000049 -0.000000809 -0.000000640 21 6 -0.000000803 -0.000001326 -0.000000695 22 6 -0.000000901 -0.000000608 -0.000000212 23 6 0.000000062 0.000000439 0.000000318 24 6 0.000000747 0.000000975 0.000000383 25 6 0.000000694 0.000000348 0.000000009 26 6 0.000000639 0.000000256 0.000000016 27 6 0.000001191 0.000001449 0.000000725 28 6 0.000001547 0.000001858 0.000000846 29 6 0.000001266 0.000001117 0.000000438 30 6 0.000000492 -0.000000000 -0.000000078 31 6 0.000000258 -0.000000426 -0.000000344 32 1 -0.000003054 0.000003106 0.000002778 33 1 -0.000002272 0.000000854 0.000001097 34 1 0.000000561 0.000000492 0.000000124 35 1 0.000000416 -0.000001983 -0.000001379 36 1 -0.000000811 -0.000003378 -0.000002048 37 1 -0.000001417 -0.000002211 -0.000001089 38 1 -0.000001387 -0.000001033 -0.000000327 39 1 0.000001369 0.000001848 0.000000885 40 1 0.000001347 0.000000651 0.000000154 41 1 0.000001538 0.000002039 0.000000970 42 1 0.000001505 0.000001473 0.000000600 43 1 0.000000236 -0.000000598 -0.000000455 44 1 -0.000001850 -0.000001046 -0.000000171 45 1 -0.000001745 -0.000000686 -0.000000072 46 1 0.000002828 -0.000000349 -0.000000883 47 1 0.000002844 -0.000001884 -0.000001900 48 1 0.000002719 -0.000000841 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000037 Search for a local minimum. Step number 136 out of a maximum of 270 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 136 DE= -1.96D-11 DEPred=-1.00D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.83936136D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.515867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469578 12.101878 4.227244 12 6 0 -0.145204 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089402 6.421201 10.051807 22 6 0 0.857891 5.858326 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357338 8.966504 25 6 0 1.297099 5.919475 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985812 6.855592 10.483150 38 1 0 0.698105 5.838305 11.965387 39 1 0 3.166916 4.942181 8.552161 40 1 0 1.457199 5.942104 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058206 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489645 3.598494 48 1 0 -1.344991 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061645 3.048718 1.349074 7 N 7.601610 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928081 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701046 8.665379 10.768243 6.001733 6.949255 22 C 6.075625 9.886391 11.546420 6.880407 7.851010 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064536 25 C 4.973135 7.935799 8.914514 4.405273 6.053733 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546459 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674029 11.298864 6.505030 7.192855 38 H 6.777672 10.747573 12.586823 7.899431 8.690935 39 H 7.115921 9.693856 9.668465 5.729887 7.404573 40 H 4.910862 7.321494 7.922386 3.570882 5.580717 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312376 6.121514 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440161 8.698796 3.724344 4.831487 7.622091 22 C 7.152804 9.406113 4.867707 3.508833 8.222315 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288155 8.430486 4.238761 3.509921 7.248365 25 C 5.472108 7.641829 2.858099 4.832865 6.568507 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257278 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066674 5.267330 7.187959 13.816413 6.113399 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749572 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721526 8.153146 37 H 6.802015 9.024327 4.065725 5.637402 8.015147 38 H 7.972958 10.212852 5.828342 3.488893 9.013684 39 H 6.562227 8.578184 4.881148 3.491350 7.393056 40 H 5.092071 7.138182 2.510729 5.649224 6.155606 41 H 4.081898 4.318743 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284084 6.321265 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280368 6.770117 6.534338 6.570256 6.832691 25 C 7.315895 5.579832 5.285408 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698310 37 H 8.525774 6.466322 6.754316 6.299346 7.053581 38 H 9.985308 8.252238 8.484248 8.258640 8.859304 39 H 8.535053 7.239684 6.881944 7.045992 7.166442 40 H 6.780939 5.113696 4.579135 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765021 7.076466 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644939 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652477 27 C 8.630684 9.525116 9.274492 8.063492 6.994386 28 C 10.016993 10.909603 10.633865 9.402269 8.360062 29 C 10.782027 11.775746 11.626900 10.449280 9.323764 30 C 10.267616 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035006 10.112537 9.078761 7.825611 32 H 7.833496 8.262560 7.985593 7.237026 6.752393 33 H 9.006948 9.962065 10.018097 9.125012 8.078415 34 H 5.034720 5.924453 5.771273 4.663887 3.474743 35 H 6.797651 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289685 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575010 7.312904 6.347456 42 H 11.860700 12.842023 12.663808 11.466456 10.364408 43 H 11.002208 12.151963 12.249967 11.210272 9.958381 44 H 7.010193 8.165105 8.485537 7.726569 6.498078 45 H 5.332104 6.430302 6.739190 6.041064 4.859686 46 H 6.416947 7.395892 7.258203 6.091586 4.864241 47 H 6.812167 7.961310 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273031 9.075976 10.449151 11.099931 10.460595 38 H 9.977493 10.544080 11.929467 12.766786 12.311237 39 H 8.079412 8.103774 9.386942 10.526613 10.514695 40 H 5.843034 6.072487 7.416208 8.426700 8.268100 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080970 8.294905 9.184181 5.563713 6.814668 38 H 10.967074 9.010713 10.799626 6.946763 8.936831 39 H 9.377406 7.290248 9.403205 4.963138 8.061234 40 H 7.075564 6.407551 7.500484 2.706062 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070354 43 H 2.137623 7.874466 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251279 5.383593 42 H 11.086561 12.184469 13.837497 11.501687 9.447785 43 H 9.711804 11.111833 13.067888 11.482247 9.190492 44 H 5.969975 7.012839 8.966424 8.252748 6.073709 45 H 4.768278 5.425322 7.242684 6.626246 4.572187 46 H 5.815617 6.862952 8.427185 6.311198 3.969916 47 H 5.433509 7.012984 8.901668 7.516329 5.117780 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947917568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403974741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000024 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 2399 2225. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000161 -0.000003183 -0.000002027 2 9 -0.000000456 -0.000001537 -0.000000857 3 9 0.000002228 0.000002964 0.000001424 4 8 0.000000674 0.000000800 0.000000360 5 7 -0.000002179 0.000000696 0.000000891 6 7 -0.000002183 0.000001337 0.000001524 7 7 -0.000002896 0.000002124 0.000002177 8 7 0.000000497 -0.000000970 -0.000000740 9 7 -0.000000039 0.000001754 0.000001074 10 6 -0.000002834 0.000002528 0.000002167 11 6 -0.000002228 0.000001426 0.000001423 12 6 -0.000001548 -0.000000468 0.000000099 13 6 0.000000260 -0.000000104 -0.000000091 14 6 0.000000744 -0.000001336 -0.000000991 15 6 0.000002431 -0.000001048 -0.000001242 16 6 0.000000292 -0.000001602 -0.000001245 17 6 -0.000000491 -0.000002721 -0.000001699 18 6 -0.000000070 -0.000001517 -0.000000994 19 6 0.000000166 0.000001045 0.000000899 20 6 -0.000000017 -0.000000879 -0.000000468 21 6 -0.000000800 -0.000001277 -0.000000688 22 6 -0.000000795 -0.000000639 -0.000000237 23 6 -0.000000134 0.000000557 0.000000271 24 6 0.000000767 0.000000946 0.000000372 25 6 0.000000747 0.000000256 0.000000017 26 6 0.000000489 0.000000358 0.000000126 27 6 0.000001337 0.000001455 0.000000589 28 6 0.000001610 0.000001836 0.000000832 29 6 0.000001209 0.000001147 0.000000470 30 6 0.000000588 -0.000000020 -0.000000187 31 6 0.000000168 -0.000000364 -0.000000285 32 1 -0.000003126 0.000003091 0.000002742 33 1 -0.000002338 0.000000807 0.000001079 34 1 0.000000566 0.000000462 0.000000236 35 1 0.000000366 -0.000001959 -0.000001394 36 1 -0.000000733 -0.000003409 -0.000002053 37 1 -0.000001408 -0.000002148 -0.000001100 38 1 -0.000001362 -0.000001000 -0.000000326 39 1 0.000001360 0.000001807 0.000000893 40 1 0.000001322 0.000000646 0.000000085 41 1 0.000001546 0.000002028 0.000000978 42 1 0.000001500 0.000001467 0.000000625 43 1 0.000000245 -0.000000610 -0.000000450 44 1 -0.000001890 -0.000000988 -0.000000283 45 1 -0.000001773 -0.000000683 0.000000004 46 1 0.000002801 -0.000000356 -0.000000897 47 1 0.000002827 -0.000001890 -0.000001907 48 1 0.000002720 -0.000000833 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000038 Search for a local minimum. Step number 137 out of a maximum of 270 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 137 DE= -1.82D-11 DEPred=-9.52D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.71907451D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.869943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486258 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101561 10.866821 5.939411 7 7 0 2.715599 12.471330 4.466385 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815387 4.272242 11.916708 10 6 0 3.051858 11.684264 5.520923 11 6 0 1.469567 12.101884 4.227251 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089386 6.421234 10.051808 22 6 0 0.857907 5.858358 10.892276 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253835 5.357305 8.966498 25 6 0 1.297083 5.919442 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343976 9.807278 0.734079 29 6 0 0.385405 10.606027 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717455 5.999918 33 1 0 0.817804 12.487736 3.456416 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739546 7.102792 8.976853 37 1 0 -0.985782 6.855652 10.483152 38 1 0 0.698134 5.838363 11.965391 39 1 0 3.166887 4.942122 8.552153 40 1 0 1.457170 5.942047 7.062401 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533520 10.963867 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869079 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489639 3.598487 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907168 5.167367 6.061633 3.048716 1.349074 7 N 7.601604 5.285948 5.338771 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063300 10 C 7.189290 5.813296 5.928070 3.984778 2.080283 11 C 6.561145 3.982411 5.028209 3.741047 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144591 7.892481 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665364 10.768231 6.001719 6.949228 22 C 6.075626 9.886379 11.546409 6.880395 7.850986 23 C 6.760272 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830229 5.534755 7.064557 25 C 4.973133 7.935806 8.914526 4.405284 6.053756 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546445 4.704043 3.122217 33 H 6.737320 3.365110 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674006 11.298843 6.505008 7.192809 38 H 6.777673 10.747555 12.586806 7.899413 8.690898 39 H 7.115919 9.693869 9.668484 5.729904 7.404610 40 H 4.910858 7.321509 7.922410 3.570909 5.580763 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539693 2.600252 5.139531 47 H 3.519102 4.381246 6.627525 3.931325 5.937970 48 H 4.645658 3.477943 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063870 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300743 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133337 10.263325 6.471872 1.163200 8.976756 20 C 5.554456 7.784804 2.454832 5.389838 6.772981 21 C 6.440133 8.698768 3.724340 4.831488 7.622062 22 C 7.152779 9.406088 4.867704 3.508834 8.222289 23 C 7.085740 9.284323 5.075383 2.592365 8.052063 24 C 6.288181 8.430516 4.238762 3.509920 7.248396 25 C 5.472136 7.641860 2.858101 4.832864 6.568539 26 C 3.967339 4.235142 4.396091 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410078 4.602544 28 C 5.365823 4.786296 6.515091 12.719893 5.417915 29 C 6.066664 5.267325 7.187959 13.816410 6.113390 30 C 5.836930 5.245074 6.664132 13.699680 6.073654 31 C 4.857158 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967930 1.880402 8.087025 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801967 9.024276 4.065719 5.637403 8.015095 38 H 7.972918 10.212810 5.828338 3.488893 9.013642 39 H 6.562271 8.578236 4.881151 3.491349 7.393110 40 H 5.092125 7.138240 2.510735 5.649224 6.155667 41 H 4.081888 4.318743 4.905997 10.595722 4.390998 42 H 7.004631 5.974121 8.264397 14.814770 6.922388 43 H 6.641725 5.939028 7.426099 14.617252 6.859177 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568127 47 H 6.614493 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781983 3.914749 4.692570 18 C 6.611850 4.330135 4.227553 3.662337 4.346442 19 C 10.264087 8.881977 8.853047 8.890328 9.230017 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284056 6.321243 6.463218 6.130105 6.765056 22 C 9.153049 7.397240 7.524124 7.324426 7.873304 23 C 9.153328 7.595888 7.556896 7.515571 7.904607 24 C 8.280392 6.770130 6.534346 6.570258 6.832685 25 C 7.315921 5.579848 5.285418 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181296 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803423 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525725 6.466284 6.754292 6.299338 7.053586 38 H 9.985270 8.252209 8.484230 8.258634 8.859308 39 H 8.535097 7.239709 6.881960 7.045995 7.166434 40 H 6.780989 5.113730 4.579158 4.582311 4.737377 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322069 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091172 2.181882 2.751039 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409047 7.713491 32 H 6.746703 7.906514 7.008222 8.765025 7.076467 33 H 5.678326 7.567043 7.153442 11.179733 8.001357 34 H 2.419864 4.139243 3.115770 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747128 2.727837 4.584667 2.162944 38 H 6.862836 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083677 4.955434 9.800542 6.064513 45 H 2.555789 3.869156 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533569 4.422013 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969634 9.001891 8.952576 7.852910 6.652487 27 C 8.630671 9.525104 9.274489 8.063501 6.994397 28 C 10.016981 10.909592 10.633863 9.402278 8.360073 29 C 10.782014 11.775733 11.626897 10.449288 9.323774 30 C 10.267603 11.364495 11.379544 10.294638 9.076264 31 C 8.911613 10.034993 10.112534 9.078768 7.825620 32 H 7.833467 8.262533 7.985595 7.237061 6.752428 33 H 9.006922 9.962041 10.018096 9.125034 8.078439 34 H 5.034707 5.924442 5.771269 4.663894 3.474753 35 H 6.797646 8.063937 8.384045 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179261 8.957400 8.575008 7.312914 6.347468 42 H 11.860688 12.842011 12.663805 11.466465 10.364418 43 H 11.002194 12.151951 12.249963 11.210279 9.958389 44 H 7.010172 8.165087 8.485534 7.726582 6.498092 45 H 5.332080 6.430282 6.739187 6.041079 4.859704 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812178 7.961320 8.093341 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996519 7.068747 33 H 3.021516 3.488308 3.856531 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273008 9.075955 10.449129 11.099909 10.460572 38 H 9.977475 10.544062 11.929449 12.766767 12.311218 39 H 8.079428 8.103792 9.386961 10.526630 10.514710 40 H 5.843056 6.072511 7.416230 8.426721 8.268119 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709908 8.492796 5.178799 5.218629 37 H 9.080946 8.294852 9.184134 5.563693 6.814660 38 H 10.967055 9.010669 10.799589 6.946747 8.936825 39 H 9.377421 7.290308 9.403245 4.963153 8.061239 40 H 7.075583 6.407614 7.500530 2.706089 5.604046 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756091 4.611531 6.933903 6.070355 43 H 2.137623 7.874459 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053244 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727344 2.463226 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735925 9.997384 7.251298 5.383620 42 H 11.086560 12.184446 13.837478 11.501705 9.447806 43 H 9.711802 11.111810 13.067869 11.482262 9.190510 44 H 5.969969 7.012802 8.966397 8.252772 6.073739 45 H 4.768270 5.425281 7.242655 6.626272 4.572223 46 H 5.815619 6.862957 8.427189 6.311186 3.969900 47 H 5.433518 7.013001 8.901683 7.516316 5.117761 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524348 6.457600 6.095055 4.759626 4.397999 47 H 4.917466 6.927969 6.017024 4.916230 4.842946 48 H 3.562378 5.190808 4.589627 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950594200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406651194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000023 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2793 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3085 753. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000320 -0.000003120 -0.000002000 2 9 -0.000000486 -0.000001489 -0.000000908 3 9 0.000002283 0.000002940 0.000001394 4 8 0.000000651 0.000000840 0.000000408 5 7 -0.000002008 0.000000763 0.000001036 6 7 -0.000002428 0.000001538 0.000001466 7 7 -0.000002846 0.000002415 0.000002158 8 7 0.000000365 -0.000000952 -0.000000712 9 7 0.000000040 0.000001683 0.000001149 10 6 -0.000002743 0.000002189 0.000002223 11 6 -0.000002576 0.000001066 0.000001332 12 6 -0.000001361 -0.000000248 0.000000116 13 6 0.000000059 -0.000000112 -0.000000124 14 6 0.000000856 -0.000001216 -0.000001062 15 6 0.000002357 -0.000001106 -0.000001295 16 6 0.000000459 -0.000001764 -0.000001144 17 6 -0.000000331 -0.000002761 -0.000001704 18 6 0.000000033 -0.000001553 -0.000001010 19 6 -0.000000062 0.000001217 0.000000709 20 6 -0.000000041 -0.000000816 -0.000000623 21 6 -0.000000782 -0.000001336 -0.000000695 22 6 -0.000000820 -0.000000646 -0.000000234 23 6 0.000000062 0.000000440 0.000000322 24 6 0.000000745 0.000000966 0.000000470 25 6 0.000000700 0.000000340 0.000000030 26 6 0.000000634 0.000000263 0.000000017 27 6 0.000001188 0.000001451 0.000000725 28 6 0.000001555 0.000001855 0.000000843 29 6 0.000001259 0.000001120 0.000000441 30 6 0.000000493 -0.000000001 -0.000000079 31 6 0.000000266 -0.000000429 -0.000000343 32 1 -0.000003054 0.000003106 0.000002777 33 1 -0.000002277 0.000000854 0.000001093 34 1 0.000000561 0.000000493 0.000000126 35 1 0.000000415 -0.000001985 -0.000001378 36 1 -0.000000813 -0.000003380 -0.000002042 37 1 -0.000001423 -0.000002206 -0.000001086 38 1 -0.000001386 -0.000001031 -0.000000342 39 1 0.000001356 0.000001853 0.000000890 40 1 0.000001347 0.000000651 0.000000148 41 1 0.000001538 0.000002038 0.000000970 42 1 0.000001505 0.000001473 0.000000600 43 1 0.000000237 -0.000000598 -0.000000455 44 1 -0.000001848 -0.000001047 -0.000000175 45 1 -0.000001746 -0.000000683 -0.000000074 46 1 0.000002825 -0.000000348 -0.000000884 47 1 0.000002843 -0.000001885 -0.000001900 48 1 0.000002719 -0.000000840 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000035 Search for a local minimum. Step number 138 out of a maximum of 270 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 138 DE= 1.36D-11 DEPred=-8.87D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.54987855D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 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0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.545067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939414 7 7 0 2.715611 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469578 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857891 5.858326 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357338 8.966504 25 6 0 1.297099 5.919474 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985811 6.855593 10.483150 38 1 0 0.698105 5.838306 11.965387 39 1 0 3.166916 4.942180 8.552161 40 1 0 1.457198 5.942103 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058206 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928081 3.984776 2.080283 11 C 6.561152 3.982412 5.028210 3.741040 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977463 21 C 4.701046 8.665379 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064536 25 C 4.973135 7.935799 8.914515 4.405273 6.053733 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546459 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674029 11.298863 6.505029 7.192854 38 H 6.777672 10.747573 12.586823 7.899430 8.690934 39 H 7.115921 9.693856 9.668465 5.729887 7.404574 40 H 4.910862 7.321494 7.922387 3.570882 5.580717 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440160 8.698796 3.724344 4.831487 7.622090 22 C 7.152804 9.406113 4.867707 3.508834 8.222314 23 C 7.085741 9.284321 5.075384 2.592364 8.052062 24 C 6.288156 8.430487 4.238761 3.509921 7.248366 25 C 5.472109 7.641829 2.858099 4.832865 6.568508 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066674 5.267330 7.187959 13.816414 6.113399 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721526 8.153146 37 H 6.802014 9.024326 4.065725 5.637402 8.015145 38 H 7.972957 10.212852 5.828342 3.488893 9.013683 39 H 6.562227 8.578185 4.881148 3.491350 7.393057 40 H 5.092072 7.138183 2.510730 5.649224 6.155607 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970293 4.054737 10.892422 4.124868 45 H 2.521960 4.199696 2.742489 9.135011 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463232 6.130109 6.765053 22 C 9.153072 7.397258 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280368 6.770117 6.534338 6.570256 6.832691 25 C 7.315895 5.579832 5.285408 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698310 37 H 8.525773 6.466322 6.754315 6.299346 7.053581 38 H 9.985307 8.252237 8.484248 8.258640 8.859305 39 H 8.535054 7.239684 6.881945 7.045992 7.166442 40 H 6.780940 5.113696 4.579136 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906517 7.008223 8.765021 7.076466 33 H 5.678326 7.567051 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483058 8.044733 4.413091 46 H 2.756332 4.799409 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652477 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323764 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825611 32 H 7.833496 8.262559 7.985593 7.237027 6.752393 33 H 9.006948 9.962064 10.018097 9.125012 8.078415 34 H 5.034720 5.924453 5.771273 4.663888 3.474743 35 H 6.797651 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575010 7.312904 6.347456 42 H 11.860700 12.842023 12.663808 11.466457 10.364408 43 H 11.002207 12.151963 12.249967 11.210272 9.958382 44 H 7.010192 8.165105 8.485537 7.726569 6.498078 45 H 5.332104 6.430302 6.739190 6.041065 4.859686 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273031 9.075976 10.449150 11.099931 10.460595 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079412 8.103775 9.386943 10.526613 10.514695 40 H 5.843035 6.072488 7.416208 8.426700 8.268100 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080969 8.294903 9.184180 5.563712 6.814668 38 H 10.967073 9.010713 10.799625 6.946763 8.936831 39 H 9.377407 7.290249 9.403206 4.963139 8.061234 40 H 7.075564 6.407552 7.500485 2.706062 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070354 43 H 2.137623 7.874466 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251279 5.383594 42 H 11.086561 12.184468 13.837496 11.501688 9.447785 43 H 9.711804 11.111833 13.067888 11.482248 9.190493 44 H 5.969975 7.012838 8.966423 8.252749 6.073710 45 H 4.768278 5.425322 7.242684 6.626246 4.572188 46 H 5.815617 6.862952 8.427185 6.311198 3.969916 47 H 5.433509 7.012984 8.901669 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947899382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403956551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000023 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2771 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000157 -0.000003185 -0.000002028 2 9 -0.000000456 -0.000001536 -0.000000857 3 9 0.000002232 0.000002964 0.000001421 4 8 0.000000667 0.000000796 0.000000363 5 7 -0.000002140 0.000000696 0.000000911 6 7 -0.000002224 0.000001356 0.000001483 7 7 -0.000002874 0.000002161 0.000002161 8 7 0.000000492 -0.000000957 -0.000000768 9 7 0.000000015 0.000001721 0.000001122 10 6 -0.000002829 0.000002495 0.000002199 11 6 -0.000002282 0.000001381 0.000001433 12 6 -0.000001532 -0.000000443 0.000000105 13 6 0.000000257 -0.000000100 -0.000000099 14 6 0.000000746 -0.000001334 -0.000000991 15 6 0.000002431 -0.000001048 -0.000001243 16 6 0.000000302 -0.000001608 -0.000001238 17 6 -0.000000517 -0.000002713 -0.000001691 18 6 -0.000000077 -0.000001512 -0.000001007 19 6 -0.000000133 0.000001223 0.000000637 20 6 -0.000000010 -0.000000882 -0.000000475 21 6 -0.000000790 -0.000001291 -0.000000607 22 6 -0.000000622 -0.000000721 -0.000000294 23 6 -0.000000018 0.000000490 0.000000364 24 6 0.000000752 0.000000933 0.000000572 25 6 0.000000817 0.000000224 0.000000014 26 6 0.000000496 0.000000354 0.000000118 27 6 0.000001320 0.000001459 0.000000601 28 6 0.000001610 0.000001831 0.000000841 29 6 0.000001212 0.000001148 0.000000464 30 6 0.000000579 -0.000000017 -0.000000181 31 6 0.000000183 -0.000000377 -0.000000278 32 1 -0.000003117 0.000003096 0.000002742 33 1 -0.000002332 0.000000811 0.000001078 34 1 0.000000570 0.000000464 0.000000231 35 1 0.000000369 -0.000001961 -0.000001393 36 1 -0.000000735 -0.000003411 -0.000002047 37 1 -0.000001424 -0.000002139 -0.000001106 38 1 -0.000001384 -0.000000987 -0.000000367 39 1 0.000001319 0.000001830 0.000000881 40 1 0.000001312 0.000000653 0.000000072 41 1 0.000001544 0.000002031 0.000000974 42 1 0.000001501 0.000001467 0.000000622 43 1 0.000000244 -0.000000609 -0.000000452 44 1 -0.000001887 -0.000000991 -0.000000279 45 1 -0.000001774 -0.000000681 -0.000000004 46 1 0.000002800 -0.000000355 -0.000000898 47 1 0.000002828 -0.000001891 -0.000001908 48 1 0.000002720 -0.000000834 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000037 Search for a local minimum. Step number 139 out of a maximum of 270 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 139 DE= -1.86D-11 DEPred=-8.55D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.56521341D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001790 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.181364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486257 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101561 10.866821 5.939412 7 7 0 2.715600 12.471329 4.466385 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815387 4.272242 11.916707 10 6 0 3.051858 11.684263 5.520923 11 6 0 1.469567 12.101884 4.227251 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089386 6.421233 10.051808 22 6 0 0.857907 5.858357 10.892275 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253836 5.357306 8.966498 25 6 0 1.297084 5.919443 8.134981 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199054 9.328127 2.028195 28 6 0 1.343976 9.807278 0.734079 29 6 0 0.385404 10.606027 0.126391 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717455 5.999919 33 1 0 0.817805 12.487736 3.456416 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739546 7.102792 8.976853 37 1 0 -0.985783 6.855650 10.483152 38 1 0 0.698134 5.838362 11.965390 39 1 0 3.166888 4.942123 8.552153 40 1 0 1.457171 5.942049 7.062401 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869079 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494567 6.482806 3.647959 47 1 0 -2.270150 6.489639 3.598487 48 1 0 -1.344982 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907168 5.167367 6.061634 3.048716 1.349074 7 N 7.601604 5.285949 5.338771 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925611 10.063300 10 C 7.189289 5.813296 5.928071 3.984778 2.080283 11 C 6.561145 3.982411 5.028209 3.741047 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892480 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665365 10.768231 6.001720 6.949228 22 C 6.075626 9.886379 11.546409 6.880395 7.850987 23 C 6.760272 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830228 5.534755 7.064556 25 C 4.973133 7.935805 8.914526 4.405284 6.053755 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887600 6.546446 4.704043 3.122217 33 H 6.737320 3.365110 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674006 11.298843 6.505008 7.192810 38 H 6.777673 10.747555 12.586806 7.899413 8.690899 39 H 7.115919 9.693868 9.668484 5.729904 7.404609 40 H 4.910858 7.321509 7.922409 3.570908 5.580762 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113804 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539693 2.600252 5.139531 47 H 3.519102 4.381246 6.627525 3.931325 5.937970 48 H 4.645658 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063870 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819730 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133337 10.263324 6.471871 1.163200 8.976755 20 C 5.554456 7.784804 2.454832 5.389837 6.772980 21 C 6.440133 8.698768 3.724340 4.831487 7.622062 22 C 7.152779 9.406088 4.867704 3.508833 8.222289 23 C 7.085739 9.284322 5.075383 2.592364 8.052062 24 C 6.288180 8.430515 4.238762 3.509920 7.248395 25 C 5.472135 7.641859 2.858101 4.832864 6.568538 26 C 3.967339 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410077 4.602544 28 C 5.365823 4.786296 6.515091 12.719893 5.417916 29 C 6.066665 5.267325 7.187959 13.816410 6.113391 30 C 5.836931 5.245075 6.664132 13.699680 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316529 9.512196 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226170 4.967929 1.880402 8.087024 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801967 9.024276 4.065719 5.637403 8.015096 38 H 7.972919 10.212811 5.828338 3.488893 9.013642 39 H 6.562270 8.578234 4.881151 3.491349 7.393108 40 H 5.092124 7.138238 2.510735 5.649224 6.155665 41 H 4.081888 4.318743 4.905997 10.595722 4.390998 42 H 7.004632 5.974122 8.264397 14.814769 6.922389 43 H 6.641726 5.939029 7.426099 14.617252 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568127 47 H 6.614492 7.835277 3.473845 10.542457 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781983 3.914749 4.692570 18 C 6.611850 4.330136 4.227553 3.662337 4.346442 19 C 10.264087 8.881977 8.853047 8.890327 9.230017 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284057 6.321244 6.463218 6.130105 6.765056 22 C 9.153049 7.397240 7.524125 7.324426 7.873303 23 C 9.153328 7.595889 7.556896 7.515571 7.904607 24 C 8.280391 6.770130 6.534345 6.570258 6.832686 25 C 7.315920 5.579848 5.285418 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685369 5.840860 4.953359 5.698314 37 H 8.525726 6.466285 6.754293 6.299339 7.053586 38 H 9.985270 8.252210 8.484230 8.258634 8.859308 39 H 8.535095 7.239709 6.881960 7.045995 7.166434 40 H 6.780988 5.113729 4.579157 4.582311 4.737377 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746702 7.906514 7.008221 8.765023 7.076466 33 H 5.678326 7.567043 7.153442 11.179733 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862836 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083677 4.955434 9.800542 6.064513 45 H 2.555789 3.869156 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533569 4.422013 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969634 9.001891 8.952576 7.852909 6.652486 27 C 8.630671 9.525105 9.274489 8.063501 6.994397 28 C 10.016981 10.909592 10.633863 9.402278 8.360073 29 C 10.782015 11.775734 11.626897 10.449288 9.323774 30 C 10.267603 11.364495 11.379544 10.294638 9.076264 31 C 8.911613 10.034993 10.112534 9.078768 7.825619 32 H 7.833467 8.262533 7.985594 7.237059 6.752426 33 H 9.006923 9.962042 10.018096 9.125033 8.078438 34 H 5.034708 5.924442 5.771269 4.663894 3.474753 35 H 6.797646 8.063938 8.384045 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179261 8.957400 8.575008 7.312914 6.347467 42 H 11.860688 12.842011 12.663805 11.466465 10.364417 43 H 11.002194 12.151951 12.249963 11.210279 9.958389 44 H 7.010173 8.165088 8.485535 7.726582 6.498092 45 H 5.332081 6.430283 6.739187 6.041079 4.859704 46 H 6.416950 7.395894 7.258199 6.091579 4.864233 47 H 6.812178 7.961320 8.093341 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996520 7.068748 33 H 3.021516 3.488308 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273009 9.075955 10.449130 11.099909 10.460572 38 H 9.977476 10.544062 11.929449 12.766767 12.311218 39 H 8.079428 8.103792 9.386960 10.526630 10.514710 40 H 5.843055 6.072511 7.416230 8.426720 8.268118 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492796 5.178799 5.218629 37 H 9.080947 8.294853 9.184135 5.563693 6.814660 38 H 10.967056 9.010669 10.799590 6.946747 8.936825 39 H 9.377420 7.290306 9.403244 4.963153 8.061238 40 H 7.075582 6.407612 7.500529 2.706088 5.604045 41 H 3.371138 5.065886 4.067403 3.174849 4.530691 42 H 3.392059 7.756092 4.611531 6.933903 6.070355 43 H 2.137623 7.874460 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735925 9.997384 7.251298 5.383619 42 H 11.086560 12.184447 13.837478 11.501704 9.447805 43 H 9.711802 11.111810 13.067869 11.482262 9.190509 44 H 5.969969 7.012803 8.966398 8.252772 6.073739 45 H 4.768270 5.425282 7.242656 6.626272 4.572222 46 H 5.815619 6.862957 8.427188 6.311187 3.969901 47 H 5.433517 7.013001 8.901682 7.516316 5.117761 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540650 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759626 4.397999 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589627 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950805887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406862889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000314 -0.000003121 -0.000002005 2 9 -0.000000484 -0.000001490 -0.000000909 3 9 0.000002280 0.000002941 0.000001396 4 8 0.000000655 0.000000841 0.000000400 5 7 -0.000002018 0.000000762 0.000001024 6 7 -0.000002405 0.000001526 0.000001489 7 7 -0.000002861 0.000002395 0.000002166 8 7 0.000000368 -0.000000957 -0.000000699 9 7 0.000000032 0.000001689 0.000001141 10 6 -0.000002746 0.000002207 0.000002207 11 6 -0.000002546 0.000001093 0.000001327 12 6 -0.000001378 -0.000000265 0.000000114 13 6 0.000000063 -0.000000116 -0.000000120 14 6 0.000000853 -0.000001223 -0.000001055 15 6 0.000002358 -0.000001102 -0.000001291 16 6 0.000000448 -0.000001757 -0.000001146 17 6 -0.000000322 -0.000002763 -0.000001710 18 6 0.000000036 -0.000001559 -0.000000996 19 6 0.000000046 0.000001151 0.000000804 20 6 -0.000000050 -0.000000811 -0.000000627 21 6 -0.000000801 -0.000001323 -0.000000709 22 6 -0.000000902 -0.000000606 -0.000000213 23 6 0.000000051 0.000000445 0.000000319 24 6 0.000000748 0.000000974 0.000000374 25 6 0.000000685 0.000000348 0.000000012 26 6 0.000000629 0.000000265 0.000000027 27 6 0.000001203 0.000001448 0.000000715 28 6 0.000001555 0.000001857 0.000000840 29 6 0.000001258 0.000001120 0.000000442 30 6 0.000000499 -0.000000002 -0.000000084 31 6 0.000000251 -0.000000416 -0.000000346 32 1 -0.000003061 0.000003104 0.000002774 33 1 -0.000002278 0.000000850 0.000001095 34 1 0.000000558 0.000000493 0.000000132 35 1 0.000000413 -0.000001983 -0.000001379 36 1 -0.000000809 -0.000003380 -0.000002044 37 1 -0.000001416 -0.000002209 -0.000001089 38 1 -0.000001385 -0.000001032 -0.000000326 39 1 0.000001371 0.000001845 0.000000885 40 1 0.000001346 0.000000650 0.000000153 41 1 0.000001540 0.000002036 0.000000971 42 1 0.000001504 0.000001472 0.000000603 43 1 0.000000238 -0.000000600 -0.000000454 44 1 -0.000001852 -0.000001044 -0.000000179 45 1 -0.000001746 -0.000000684 -0.000000066 46 1 0.000002825 -0.000000349 -0.000000884 47 1 0.000002842 -0.000001885 -0.000001901 48 1 0.000002719 -0.000000840 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000035 Search for a local minimum. Step number 140 out of a maximum of 270 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 140 DE= 1.96D-11 DEPred=-8.18D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.38356607D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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0.00000 -3.13823 D30 0.93567 -0.00000 0.00000 -0.00000 -0.00000 0.93567 D31 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D32 -1.11152 -0.00000 0.00000 -0.00000 -0.00000 -1.11152 D33 3.05789 -0.00000 0.00000 0.00000 0.00000 3.05789 D34 -1.10238 0.00000 0.00000 0.00000 0.00000 -1.10238 D35 1.01069 0.00000 0.00000 0.00000 0.00000 1.01069 D36 -1.12689 -0.00000 0.00000 -0.00000 -0.00000 -1.12689 D37 0.99602 0.00000 0.00000 -0.00000 -0.00000 0.99602 D38 3.10910 0.00000 0.00000 0.00000 0.00000 3.10910 D39 -1.03738 0.00000 0.00000 -0.00000 -0.00000 -1.03738 D40 1.08203 -0.00000 0.00000 -0.00000 -0.00000 1.08202 D41 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D42 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D43 -1.03310 -0.00000 0.00000 -0.00000 -0.00000 -1.03310 D44 1.03288 0.00000 0.00000 -0.00000 -0.00000 1.03288 D45 1.03475 -0.00000 0.00000 -0.00000 -0.00000 1.03474 D46 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D47 -1.06305 -0.00000 0.00000 -0.00000 -0.00000 -1.06305 D48 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00000 0.00000 2.03922 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00000 0.00000 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11436 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33853 0.00000 0.00000 0.00000 0.00000 2.33853 D64 -0.80428 0.00000 0.00000 0.00000 0.00000 -0.80428 D65 -1.81030 0.00000 0.00000 0.00000 0.00000 -1.81029 D66 1.33008 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D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.833567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097056 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421203 10.051807 22 6 0 0.857892 5.858327 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919474 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985811 6.855595 10.483150 38 1 0 0.698106 5.838307 11.965387 39 1 0 3.166915 4.942179 8.552161 40 1 0 1.457198 5.942102 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982412 5.028210 3.741040 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688937 5.977463 21 C 4.701046 8.665378 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064537 25 C 4.973135 7.935799 8.914515 4.405273 6.053734 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674029 11.298863 6.505029 7.192853 38 H 6.777672 10.747573 12.586823 7.899430 8.690933 39 H 7.115921 9.693857 9.668465 5.729888 7.404574 40 H 4.910862 7.321494 7.922387 3.570883 5.580718 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440160 8.698795 3.724343 4.831487 7.622089 22 C 7.152803 9.406112 4.867707 3.508833 8.222314 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288156 8.430487 4.238761 3.509921 7.248366 25 C 5.472109 7.641830 2.858099 4.832865 6.568508 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836936 5.245078 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802013 9.024325 4.065725 5.637402 8.015145 38 H 7.972956 10.212851 5.828342 3.488893 9.013683 39 H 6.562228 8.578186 4.881148 3.491350 7.393058 40 H 5.092073 7.138184 2.510730 5.649224 6.155609 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463231 6.130109 6.765053 22 C 9.153072 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556899 7.515573 7.904609 24 C 8.280369 6.770117 6.534338 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525772 6.466321 6.754315 6.299346 7.053581 38 H 9.985306 8.252237 8.484247 8.258640 8.859305 39 H 8.535055 7.239685 6.881945 7.045992 7.166442 40 H 6.780940 5.113697 4.579136 4.582306 4.737387 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906517 7.008223 8.765021 7.076466 33 H 5.678326 7.567051 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799409 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985593 7.237028 6.752394 33 H 9.006947 9.962064 10.018097 9.125013 8.078416 34 H 5.034720 5.924453 5.771272 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347456 42 H 11.860700 12.842023 12.663808 11.466457 10.364408 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739190 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099931 10.460594 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386943 10.526614 10.514695 40 H 5.843035 6.072488 7.416208 8.426700 8.268101 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080969 8.294903 9.184179 5.563712 6.814668 38 H 10.967073 9.010712 10.799625 6.946762 8.936831 39 H 9.377407 7.290250 9.403207 4.963139 8.061234 40 H 7.075565 6.407553 7.500486 2.706063 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070354 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550677 3.053242 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997401 7.251280 5.383594 42 H 11.086561 12.184468 13.837496 11.501688 9.447786 43 H 9.711804 11.111833 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966423 8.252749 6.073710 45 H 4.768278 5.425321 7.242683 6.626247 4.572188 46 H 5.815617 6.862952 8.427185 6.311197 3.969915 47 H 5.433510 7.012984 8.901669 7.516328 5.117779 48 H 6.732510 8.112565 9.909020 8.020441 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948024464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404081629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000021 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2794 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1312. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000149 -0.000003190 -0.000002020 2 9 -0.000000456 -0.000001537 -0.000000856 3 9 0.000002228 0.000002964 0.000001424 4 8 0.000000676 0.000000795 0.000000357 5 7 -0.000002175 0.000000703 0.000000890 6 7 -0.000002193 0.000001341 0.000001522 7 7 -0.000002903 0.000002135 0.000002181 8 7 0.000000512 -0.000000968 -0.000000755 9 7 -0.000000038 0.000001752 0.000001075 10 6 -0.000002825 0.000002518 0.000002166 11 6 -0.000002237 0.000001410 0.000001419 12 6 -0.000001543 -0.000000452 0.000000100 13 6 0.000000256 -0.000000104 -0.000000091 14 6 0.000000752 -0.000001332 -0.000000996 15 6 0.000002428 -0.000001050 -0.000001245 16 6 0.000000274 -0.000001597 -0.000001249 17 6 -0.000000498 -0.000002715 -0.000001701 18 6 -0.000000092 -0.000001517 -0.000000977 19 6 0.000000140 0.000001063 0.000000877 20 6 -0.000000015 -0.000000878 -0.000000478 21 6 -0.000000798 -0.000001282 -0.000000664 22 6 -0.000000776 -0.000000650 -0.000000244 23 6 -0.000000124 0.000000551 0.000000273 24 6 0.000000766 0.000000945 0.000000402 25 6 0.000000766 0.000000250 0.000000017 26 6 0.000000494 0.000000354 0.000000119 27 6 0.000001330 0.000001456 0.000000594 28 6 0.000001610 0.000001834 0.000000834 29 6 0.000001213 0.000001145 0.000000469 30 6 0.000000585 -0.000000018 -0.000000186 31 6 0.000000170 -0.000000369 -0.000000282 32 1 -0.000003123 0.000003091 0.000002745 33 1 -0.000002335 0.000000807 0.000001081 34 1 0.000000566 0.000000462 0.000000235 35 1 0.000000368 -0.000001958 -0.000001394 36 1 -0.000000732 -0.000003408 -0.000002056 37 1 -0.000001412 -0.000002149 -0.000001100 38 1 -0.000001366 -0.000001001 -0.000000333 39 1 0.000001355 0.000001813 0.000000892 40 1 0.000001322 0.000000649 0.000000081 41 1 0.000001544 0.000002030 0.000000977 42 1 0.000001500 0.000001467 0.000000624 43 1 0.000000243 -0.000000609 -0.000000450 44 1 -0.000001889 -0.000000988 -0.000000280 45 1 -0.000001774 -0.000000683 0.000000004 46 1 0.000002803 -0.000000356 -0.000000896 47 1 0.000002828 -0.000001890 -0.000001907 48 1 0.000002721 -0.000000833 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000035 Search for a local minimum. Step number 141 out of a maximum of 270 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 141 DE= -4.50D-11 DEPred=-7.83D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.20788911D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001659 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.029375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101562 10.866822 5.939412 7 7 0 2.715600 12.471329 4.466384 8 7 0 -0.528668 7.361634 6.475024 9 7 0 3.815387 4.272241 11.916707 10 6 0 3.051858 11.684264 5.520923 11 6 0 1.469567 12.101884 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097052 3.444431 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089387 6.421231 10.051808 22 6 0 0.857906 5.858355 10.892275 23 6 0 2.035992 5.322357 10.351025 24 6 0 2.253836 5.357307 8.966499 25 6 0 1.297084 5.919444 8.134982 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199054 9.328127 2.028194 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717455 5.999918 33 1 0 0.817805 12.487735 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102793 8.976853 37 1 0 -0.985784 6.855647 10.483152 38 1 0 0.698132 5.838358 11.965390 39 1 0 3.166889 4.942126 8.552154 40 1 0 1.457172 5.942052 7.062401 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533520 10.963865 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494567 6.482806 3.647959 47 1 0 -2.270150 6.489640 3.598487 48 1 0 -1.344982 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493761 2.823405 0.000000 6 N 5.907168 5.167366 6.061634 3.048716 1.349074 7 N 7.601604 5.285948 5.338771 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063301 10 C 7.189290 5.813296 5.928071 3.984778 2.080283 11 C 6.561146 3.982411 5.028209 3.741047 1.345160 12 C 4.052702 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144591 7.892481 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665366 10.768232 6.001720 6.949230 22 C 6.075626 9.886380 11.546410 6.880396 7.850988 23 C 6.760273 10.151400 11.120799 6.682552 7.904203 24 C 6.290453 9.249935 9.830228 5.534755 7.064555 25 C 4.973133 7.935805 8.914525 4.405283 6.053755 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546446 4.704043 3.122217 33 H 6.737320 3.365109 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787048 37 H 4.427399 8.674007 11.298845 6.505009 7.192812 38 H 6.777673 10.747556 12.586807 7.899414 8.690902 39 H 7.115919 9.693868 9.668482 5.729903 7.404608 40 H 4.910858 7.321508 7.922408 3.570907 5.580760 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539692 2.600252 5.139531 47 H 3.519101 4.381246 6.627525 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300743 18 C 5.189653 7.306773 1.376115 6.856585 6.492204 19 C 8.133338 10.263326 6.471872 1.163200 8.976757 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440135 8.698770 3.724341 4.831487 7.622064 22 C 7.152781 9.406090 4.867705 3.508834 8.222291 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288179 8.430514 4.238762 3.509920 7.248394 25 C 5.472135 7.641858 2.858101 4.832864 6.568537 26 C 3.967339 4.235142 4.396091 11.257934 4.550648 27 C 4.298805 4.257276 5.160078 11.410078 4.602544 28 C 5.365823 4.786296 6.515091 12.719893 5.417916 29 C 6.066665 5.267325 7.187959 13.816410 6.113391 30 C 5.836931 5.245075 6.664132 13.699681 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167843 3.146228 34 H 3.226170 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883926 3.348751 7.721523 8.153141 37 H 6.801971 9.024280 4.065719 5.637403 8.015099 38 H 7.972922 10.212814 5.828339 3.488893 9.013645 39 H 6.562268 8.578233 4.881151 3.491349 7.393106 40 H 5.092122 7.138236 2.510734 5.649224 6.155662 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974122 8.264397 14.814770 6.922389 43 H 6.641726 5.939029 7.426099 14.617252 6.859177 44 H 3.260949 3.970291 4.054736 10.892420 4.124868 45 H 2.521963 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568127 47 H 6.614493 7.835277 3.473845 10.542457 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264088 8.881978 8.853047 8.890328 9.230017 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284059 6.321245 6.463219 6.130105 6.765056 22 C 9.153051 7.397241 7.524126 7.324426 7.873303 23 C 9.153329 7.595889 7.556896 7.515571 7.904607 24 C 8.280391 6.770130 6.534345 6.570258 6.832686 25 C 7.315919 5.579847 5.285417 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181296 4.690718 3.804158 4.784550 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344889 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525729 6.466287 6.754294 6.299339 7.053585 38 H 9.985273 8.252212 8.484232 8.258635 8.859308 39 H 8.535094 7.239708 6.881959 7.045995 7.166435 40 H 6.780985 5.113727 4.579156 4.582310 4.737377 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746703 7.906514 7.008222 8.765025 7.076467 33 H 5.678326 7.567044 7.153442 11.179734 8.001358 34 H 2.419864 4.139243 3.115770 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363224 5.083677 4.955434 9.800543 6.064513 45 H 2.555789 3.869156 3.483053 8.044731 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052544 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001892 8.952577 7.852909 6.652486 27 C 8.630672 9.525105 9.274490 8.063501 6.994396 28 C 10.016982 10.909593 10.633863 9.402277 8.360072 29 C 10.782015 11.775734 11.626897 10.449287 9.323773 30 C 10.267604 11.364496 11.379545 10.294638 9.076264 31 C 8.911614 10.034994 10.112534 9.078767 7.825619 32 H 7.833470 8.262536 7.985596 7.237059 6.752425 33 H 9.006924 9.962044 10.018097 9.125032 8.078437 34 H 5.034708 5.924443 5.771269 4.663894 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261353 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312913 6.347467 42 H 11.860689 12.842012 12.663805 11.466464 10.364417 43 H 11.002195 12.151952 12.249964 11.210278 9.958389 44 H 7.010174 8.165089 8.485535 7.726581 6.498091 45 H 5.332082 6.430284 6.739187 6.041079 4.859703 46 H 6.416950 7.395893 7.258199 6.091579 4.864233 47 H 6.812177 7.961319 8.093341 7.110849 5.799144 48 H 7.819360 8.911867 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996520 7.068747 33 H 3.021515 3.488307 3.856531 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273010 9.075956 10.449131 11.099911 10.460574 38 H 9.977477 10.544063 11.929451 12.766768 12.311219 39 H 8.079427 8.103791 9.386959 10.526629 10.514709 40 H 5.843054 6.072509 7.416228 8.426719 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709908 8.492797 5.178799 5.218629 37 H 9.080948 8.294857 9.184138 5.563694 6.814661 38 H 10.967057 9.010673 10.799593 6.946748 8.936826 39 H 9.377420 7.290304 9.403242 4.963152 8.061238 40 H 7.075581 6.407610 7.500527 2.706087 5.604045 41 H 3.371138 5.065886 4.067402 3.174849 4.530690 42 H 3.392059 7.756092 4.611531 6.933903 6.070355 43 H 2.137623 7.874460 3.951329 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735926 9.997385 7.251296 5.383618 42 H 11.086560 12.184448 13.837479 11.501703 9.447804 43 H 9.711802 11.111812 13.067871 11.482261 9.190508 44 H 5.969969 7.012805 8.966399 8.252771 6.073737 45 H 4.768270 5.425285 7.242658 6.626271 4.572220 46 H 5.815619 6.862956 8.427188 6.311187 3.969901 47 H 5.433517 7.013000 8.901681 7.516316 5.117762 48 H 6.732514 8.112567 9.909021 8.020434 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540650 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950381562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406438565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000324 -0.000003119 -0.000002006 2 9 -0.000000487 -0.000001490 -0.000000907 3 9 0.000002279 0.000002942 0.000001396 4 8 0.000000649 0.000000843 0.000000403 5 7 -0.000002015 0.000000747 0.000001030 6 7 -0.000002416 0.000001531 0.000001470 7 7 -0.000002841 0.000002397 0.000002160 8 7 0.000000361 -0.000000955 -0.000000699 9 7 0.000000038 0.000001686 0.000001146 10 6 -0.000002752 0.000002208 0.000002217 11 6 -0.000002557 0.000001093 0.000001341 12 6 -0.000001371 -0.000000265 0.000000118 13 6 0.000000071 -0.000000111 -0.000000122 14 6 0.000000848 -0.000001225 -0.000001057 15 6 0.000002362 -0.000001103 -0.000001291 16 6 0.000000466 -0.000001762 -0.000001137 17 6 -0.000000332 -0.000002763 -0.000001703 18 6 0.000000047 -0.000001551 -0.000001028 19 6 -0.000000039 0.000001201 0.000000729 20 6 -0.000000039 -0.000000820 -0.000000611 21 6 -0.000000787 -0.000001329 -0.000000712 22 6 -0.000000833 -0.000000639 -0.000000230 23 6 0.000000053 0.000000446 0.000000321 24 6 0.000000745 0.000000968 0.000000446 25 6 0.000000689 0.000000342 0.000000028 26 6 0.000000627 0.000000270 0.000000026 27 6 0.000001197 0.000001451 0.000000718 28 6 0.000001560 0.000001854 0.000000841 29 6 0.000001254 0.000001122 0.000000444 30 6 0.000000499 -0.000000002 -0.000000086 31 6 0.000000265 -0.000000424 -0.000000343 32 1 -0.000003059 0.000003105 0.000002774 33 1 -0.000002283 0.000000851 0.000001089 34 1 0.000000559 0.000000493 0.000000133 35 1 0.000000412 -0.000001984 -0.000001378 36 1 -0.000000811 -0.000003382 -0.000002038 37 1 -0.000001421 -0.000002205 -0.000001087 38 1 -0.000001384 -0.000001030 -0.000000337 39 1 0.000001360 0.000001849 0.000000890 40 1 0.000001346 0.000000650 0.000000151 41 1 0.000001539 0.000002037 0.000000971 42 1 0.000001505 0.000001472 0.000000601 43 1 0.000000238 -0.000000599 -0.000000455 44 1 -0.000001849 -0.000001045 -0.000000181 45 1 -0.000001746 -0.000000681 -0.000000071 46 1 0.000002822 -0.000000347 -0.000000885 47 1 0.000002841 -0.000001886 -0.000001901 48 1 0.000002719 -0.000000840 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000032 Search for a local minimum. Step number 142 out of a maximum of 270 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 142 DE= 7.19D-11 DEPred=-7.03D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.10289310D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.888949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097056 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421203 10.051807 22 6 0 0.857892 5.858327 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985811 6.855595 10.483150 38 1 0 0.698106 5.838308 11.965387 39 1 0 3.166915 4.942178 8.552161 40 1 0 1.457198 5.942102 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869080 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982412 5.028210 3.741040 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688937 5.977463 21 C 4.701046 8.665378 10.768242 6.001732 6.949253 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064537 25 C 4.973135 7.935799 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674028 11.298863 6.505029 7.192853 38 H 6.777672 10.747572 12.586823 7.899430 8.690933 39 H 7.115921 9.693857 9.668466 5.729888 7.404574 40 H 4.910862 7.321494 7.922387 3.570883 5.580718 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063871 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306774 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554458 7.784805 2.454832 5.389839 6.772981 21 C 6.440160 8.698795 3.724343 4.831487 7.622089 22 C 7.152803 9.406112 4.867707 3.508834 8.222313 23 C 7.085741 9.284321 5.075384 2.592364 8.052061 24 C 6.288156 8.430487 4.238761 3.509921 7.248366 25 C 5.472109 7.641830 2.858099 4.832865 6.568508 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802013 9.024325 4.065725 5.637402 8.015144 38 H 7.972956 10.212851 5.828342 3.488893 9.013682 39 H 6.562228 8.578186 4.881148 3.491350 7.393058 40 H 5.092073 7.138184 2.510730 5.649224 6.155609 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284082 6.321264 6.463231 6.130109 6.765053 22 C 9.153071 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556899 7.515573 7.904609 24 C 8.280369 6.770117 6.534338 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525771 6.466321 6.754315 6.299346 7.053581 38 H 9.985306 8.252237 8.484247 8.258640 8.859305 39 H 8.535055 7.239685 6.881945 7.045992 7.166442 40 H 6.780941 5.113697 4.579136 4.582306 4.737387 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906517 7.008222 8.765021 7.076466 33 H 5.678326 7.567051 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016992 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985592 7.237028 6.752394 33 H 9.006947 9.962063 10.018097 9.125013 8.078416 34 H 5.034720 5.924453 5.771272 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347456 42 H 11.860700 12.842023 12.663808 11.466457 10.364408 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099930 10.460594 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386943 10.526614 10.514696 40 H 5.843035 6.072488 7.416209 8.426701 8.268101 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080969 8.294902 9.184179 5.563712 6.814668 38 H 10.967073 9.010711 10.799624 6.946762 8.936831 39 H 9.377407 7.290250 9.403207 4.963139 8.061234 40 H 7.075565 6.407553 7.500486 2.706063 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070354 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997401 7.251280 5.383595 42 H 11.086561 12.184468 13.837496 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966422 8.252749 6.073710 45 H 4.768278 5.425320 7.242683 6.626247 4.572188 46 H 5.815617 6.862952 8.427186 6.311197 3.969915 47 H 5.433510 7.012985 8.901669 7.516328 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947984143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404041306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 7.13D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3132 1474. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000165 -0.000003183 -0.000002027 2 9 -0.000000456 -0.000001535 -0.000000858 3 9 0.000002237 0.000002962 0.000001417 4 8 0.000000662 0.000000793 0.000000368 5 7 -0.000002109 0.000000698 0.000000928 6 7 -0.000002258 0.000001373 0.000001456 7 7 -0.000002860 0.000002194 0.000002151 8 7 0.000000480 -0.000000954 -0.000000767 9 7 0.000000014 0.000001721 0.000001120 10 6 -0.000002823 0.000002462 0.000002220 11 6 -0.000002329 0.000001342 0.000001436 12 6 -0.000001516 -0.000000419 0.000000108 13 6 0.000000249 -0.000000097 -0.000000105 14 6 0.000000751 -0.000001326 -0.000000999 15 6 0.000002428 -0.000001050 -0.000001247 16 6 0.000000318 -0.000001617 -0.000001232 17 6 -0.000000513 -0.000002715 -0.000001684 18 6 -0.000000070 -0.000001511 -0.000001018 19 6 -0.000000131 0.000001224 0.000000640 20 6 -0.000000012 -0.000000882 -0.000000481 21 6 -0.000000789 -0.000001293 -0.000000606 22 6 -0.000000628 -0.000000720 -0.000000292 23 6 -0.000000013 0.000000487 0.000000361 24 6 0.000000752 0.000000935 0.000000573 25 6 0.000000814 0.000000228 0.000000015 26 6 0.000000503 0.000000350 0.000000109 27 6 0.000001305 0.000001461 0.000000613 28 6 0.000001610 0.000001828 0.000000847 29 6 0.000001215 0.000001148 0.000000459 30 6 0.000000569 -0.000000015 -0.000000173 31 6 0.000000195 -0.000000388 -0.000000275 32 1 -0.000003109 0.000003099 0.000002744 33 1 -0.000002326 0.000000815 0.000001078 34 1 0.000000574 0.000000465 0.000000225 35 1 0.000000370 -0.000001962 -0.000001392 36 1 -0.000000739 -0.000003409 -0.000002048 37 1 -0.000001425 -0.000002142 -0.000001104 38 1 -0.000001384 -0.000000989 -0.000000366 39 1 0.000001320 0.000001832 0.000000882 40 1 0.000001314 0.000000653 0.000000075 41 1 0.000001543 0.000002032 0.000000972 42 1 0.000001501 0.000001468 0.000000619 43 1 0.000000243 -0.000000607 -0.000000453 44 1 -0.000001885 -0.000000996 -0.000000274 45 1 -0.000001775 -0.000000680 -0.000000011 46 1 0.000002800 -0.000000355 -0.000000897 47 1 0.000002828 -0.000001891 -0.000001907 48 1 0.000002720 -0.000000835 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000034 Search for a local minimum. Step number 143 out of a maximum of 270 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 143 DE= -4.14D-11 DEPred=-6.89D-12 R= 6.01D+00 Trust test= 6.01D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.10994715D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 -1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03922 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33853 -0.00000 0.00000 -0.00000 -0.00000 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.685895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101561 10.866821 5.939412 7 7 0 2.715601 12.471328 4.466385 8 7 0 -0.528668 7.361634 6.475024 9 7 0 3.815387 4.272242 11.916707 10 6 0 3.051858 11.684263 5.520924 11 6 0 1.469568 12.101883 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097052 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089388 6.421231 10.051808 22 6 0 0.857906 5.858355 10.892275 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253837 5.357308 8.966499 25 6 0 1.297085 5.919445 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343976 9.807277 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021019 11.717454 5.999919 33 1 0 0.817806 12.487735 3.456415 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985785 6.855646 10.483152 38 1 0 0.698132 5.838358 11.965390 39 1 0 3.166890 4.942127 8.552154 40 1 0 1.457173 5.942053 7.062401 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972776 11.058200 4.869079 45 1 0 -0.281773 10.076400 6.174459 46 1 0 -0.494567 6.482806 3.647959 47 1 0 -2.270151 6.489640 3.598487 48 1 0 -1.344983 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493761 2.823404 0.000000 6 N 5.907168 5.167367 6.061635 3.048716 1.349074 7 N 7.601604 5.285949 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063300 10 C 7.189290 5.813296 5.928072 3.984778 2.080283 11 C 6.561146 3.982412 5.028209 3.741046 1.345160 12 C 4.052702 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665366 10.768232 6.001721 6.949230 22 C 6.075626 9.886380 11.546410 6.880396 7.850988 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830228 5.534754 7.064554 25 C 4.973133 7.935805 8.914525 4.405283 6.053754 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629768 32 H 7.980747 6.887600 6.546447 4.704043 3.122217 33 H 6.737321 3.365110 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787048 37 H 4.427399 8.674008 11.298845 6.505010 7.192813 38 H 6.777673 10.747556 12.586807 7.899414 8.690901 39 H 7.115919 9.693867 9.668482 5.729902 7.404606 40 H 4.910858 7.321508 7.922408 3.570906 5.580758 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113805 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736499 2.721302 2.045092 46 H 4.222538 4.647729 5.539692 2.600252 5.139531 47 H 3.519101 4.381246 6.627525 3.931325 5.937969 48 H 4.645658 3.477942 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063870 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133336 10.263324 6.471871 1.163200 8.976755 20 C 5.554456 7.784804 2.454832 5.389837 6.772980 21 C 6.440134 8.698770 3.724341 4.831487 7.622063 22 C 7.152780 9.406089 4.867705 3.508833 8.222290 23 C 7.085739 9.284322 5.075383 2.592364 8.052062 24 C 6.288178 8.430512 4.238762 3.509920 7.248392 25 C 5.472133 7.641856 2.858101 4.832864 6.568535 26 C 3.967339 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410077 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245076 6.664132 13.699680 6.073656 31 C 4.857159 4.749570 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316529 9.512195 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967929 1.880402 8.087025 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883926 3.348751 7.721523 8.153140 37 H 6.801970 9.024280 4.065719 5.637403 8.015099 38 H 7.972921 10.212813 5.828339 3.488893 9.013644 39 H 6.562266 8.578230 4.881151 3.491349 7.393104 40 H 5.092120 7.138234 2.510734 5.649224 6.155660 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974123 8.264397 14.814770 6.922390 43 H 6.641727 5.939030 7.426099 14.617252 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843785 2.960709 9.583032 6.568126 47 H 6.614492 7.835277 3.473845 10.542457 7.681383 48 H 6.030952 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890327 9.230017 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284059 6.321245 6.463219 6.130105 6.765056 22 C 9.153050 7.397241 7.524126 7.324426 7.873303 23 C 9.153328 7.595889 7.556896 7.515571 7.904607 24 C 8.280389 6.770129 6.534345 6.570258 6.832686 25 C 7.315918 5.579847 5.285417 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525729 6.466288 6.754295 6.299339 7.053585 38 H 9.985273 8.252212 8.484232 8.258635 8.859308 39 H 8.535092 7.239707 6.881958 7.045995 7.166435 40 H 6.780984 5.113726 4.579155 4.582310 4.737378 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746702 7.906514 7.008221 8.765023 7.076466 33 H 5.678326 7.567044 7.153442 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631278 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638179 13.544643 9.826012 44 H 3.363224 5.083678 4.955435 9.800543 6.064514 45 H 2.555789 3.869156 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001892 8.952576 7.852909 6.652486 27 C 8.630672 9.525105 9.274490 8.063501 6.994396 28 C 10.016982 10.909593 10.633863 9.402277 8.360072 29 C 10.782015 11.775734 11.626897 10.449287 9.323773 30 C 10.267604 11.364496 11.379545 10.294638 9.076264 31 C 8.911614 10.034994 10.112534 9.078767 7.825619 32 H 7.833468 8.262535 7.985593 7.237056 6.752423 33 H 9.006924 9.962043 10.018096 9.125031 8.078436 34 H 5.034708 5.924443 5.771269 4.663894 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261353 5.278642 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312913 6.347467 42 H 11.860689 12.842012 12.663805 11.466464 10.364417 43 H 11.002195 12.151952 12.249963 11.210278 9.958389 44 H 7.010174 8.165089 8.485535 7.726581 6.498091 45 H 5.332083 6.430285 6.739187 6.041078 4.859703 46 H 6.416950 7.395894 7.258199 6.091579 4.864233 47 H 6.812177 7.961319 8.093341 7.110850 5.799144 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426506 6.208415 6.996521 7.068748 33 H 3.021515 3.488307 3.856531 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273011 9.075957 10.449131 11.099911 10.460574 38 H 9.977477 10.544063 11.929451 12.766768 12.311219 39 H 8.079426 8.103791 9.386959 10.526628 10.514709 40 H 5.843054 6.072509 7.416228 8.426718 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492797 5.178799 5.218629 37 H 9.080949 8.294856 9.184138 5.563694 6.814661 38 H 10.967057 9.010671 10.799592 6.946748 8.936826 39 H 9.377419 7.290301 9.403241 4.963152 8.061238 40 H 7.075581 6.407608 7.500525 2.706086 5.604045 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735927 9.997385 7.251296 5.383617 42 H 11.086560 12.184448 13.837479 11.501703 9.447803 43 H 9.711802 11.111812 13.067871 11.482261 9.190508 44 H 5.969970 7.012806 8.966400 8.252770 6.073736 45 H 4.768271 5.425285 7.242658 6.626270 4.572220 46 H 5.815619 6.862956 8.427188 6.311188 3.969902 47 H 5.433517 7.013000 8.901681 7.516317 5.117762 48 H 6.732514 8.112567 9.909021 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759627 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950664616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406721630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2892 1501. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000308 -0.000003123 -0.000002007 2 9 -0.000000486 -0.000001490 -0.000000908 3 9 0.000002274 0.000002943 0.000001400 4 8 0.000000658 0.000000842 0.000000394 5 7 -0.000002035 0.000000755 0.000001010 6 7 -0.000002381 0.000001511 0.000001508 7 7 -0.000002873 0.000002369 0.000002173 8 7 0.000000374 -0.000000960 -0.000000693 9 7 0.000000030 0.000001691 0.000001139 10 6 -0.000002752 0.000002234 0.000002191 11 6 -0.000002509 0.000001130 0.000001328 12 6 -0.000001393 -0.000000284 0.000000114 13 6 0.000000074 -0.000000121 -0.000000113 14 6 0.000000847 -0.000001231 -0.000001050 15 6 0.000002362 -0.000001099 -0.000001288 16 6 0.000000440 -0.000001747 -0.000001154 17 6 -0.000000325 -0.000002763 -0.000001710 18 6 0.000000032 -0.000001557 -0.000000994 19 6 0.000000056 0.000001144 0.000000811 20 6 -0.000000050 -0.000000813 -0.000000620 21 6 -0.000000801 -0.000001321 -0.000000712 22 6 -0.000000901 -0.000000606 -0.000000213 23 6 0.000000041 0.000000452 0.000000316 24 6 0.000000749 0.000000973 0.000000369 25 6 0.000000684 0.000000345 0.000000014 26 6 0.000000623 0.000000270 0.000000036 27 6 0.000001218 0.000001446 0.000000703 28 6 0.000001557 0.000001859 0.000000835 29 6 0.000001256 0.000001121 0.000000447 30 6 0.000000507 -0.000000004 -0.000000092 31 6 0.000000240 -0.000000407 -0.000000348 32 1 -0.000003069 0.000003102 0.000002771 33 1 -0.000002283 0.000000845 0.000001095 34 1 0.000000555 0.000000493 0.000000138 35 1 0.000000411 -0.000001981 -0.000001379 36 1 -0.000000805 -0.000003382 -0.000002045 37 1 -0.000001416 -0.000002206 -0.000001090 38 1 -0.000001384 -0.000001030 -0.000000326 39 1 0.000001372 0.000001843 0.000000886 40 1 0.000001345 0.000000650 0.000000149 41 1 0.000001541 0.000002035 0.000000973 42 1 0.000001504 0.000001471 0.000000606 43 1 0.000000239 -0.000000601 -0.000000453 44 1 -0.000001854 -0.000001039 -0.000000186 45 1 -0.000001747 -0.000000685 -0.000000058 46 1 0.000002824 -0.000000349 -0.000000885 47 1 0.000002842 -0.000001885 -0.000001901 48 1 0.000002719 -0.000000839 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000031 Search for a local minimum. Step number 144 out of a maximum of 270 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 144 DE= 1.41D-11 DEPred=-6.69D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.93838228D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 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-0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.293384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486243 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051864 11.684259 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374617 7.097056 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089401 6.421203 10.051807 22 6 0 0.857892 5.858328 10.892274 23 6 0 2.035993 5.322358 10.351026 24 6 0 2.253850 5.357336 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385399 10.606020 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985810 6.855596 10.483150 38 1 0 0.698107 5.838309 11.965387 39 1 0 3.166914 4.942177 8.552160 40 1 0 1.457197 5.942100 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869080 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482810 3.647960 47 1 0 -2.270154 6.489645 3.598493 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061644 3.048718 1.349074 7 N 7.601609 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688937 5.977463 21 C 4.701046 8.665378 10.768242 6.001732 6.949253 22 C 6.075625 9.886391 11.546419 6.880407 7.851008 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830219 5.534748 7.064537 25 C 4.973135 7.935800 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737327 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674028 11.298862 6.505028 7.192852 38 H 6.777672 10.747572 12.586822 7.899430 8.690932 39 H 7.115921 9.693857 9.668466 5.729888 7.404575 40 H 4.910862 7.321495 7.922388 3.570883 5.580720 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471872 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440159 8.698795 3.724343 4.831487 7.622089 22 C 7.152802 9.406112 4.867707 3.508833 8.222313 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288157 8.430488 4.238761 3.509921 7.248367 25 C 5.472110 7.641831 2.858099 4.832865 6.568509 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486022 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802012 9.024324 4.065724 5.637402 8.015143 38 H 7.972955 10.212850 5.828342 3.488893 9.013682 39 H 6.562230 8.578187 4.881148 3.491350 7.393059 40 H 5.092075 7.138186 2.510730 5.649224 6.155610 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284082 6.321264 6.463231 6.130109 6.765053 22 C 9.153071 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556899 7.515573 7.904609 24 C 8.280369 6.770118 6.534339 6.570257 6.832691 25 C 7.315896 5.579833 5.285409 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685375 5.840863 4.953359 5.698310 37 H 8.525770 6.466320 6.754314 6.299346 7.053581 38 H 9.985305 8.252236 8.484247 8.258639 8.859305 39 H 8.535056 7.239685 6.881946 7.045992 7.166442 40 H 6.780942 5.113698 4.579137 4.582306 4.737387 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424510 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076466 33 H 5.678326 7.567051 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509121 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799409 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001902 8.952579 7.852902 6.652478 27 C 8.630683 9.525115 9.274492 8.063493 6.994387 28 C 10.016992 10.909603 10.633865 9.402270 8.360063 29 C 10.782026 11.775745 11.626900 10.449280 9.323765 30 C 10.267615 11.364507 11.379548 10.294632 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833494 8.262559 7.985593 7.237029 6.752395 33 H 9.006947 9.962063 10.018097 9.125013 8.078417 34 H 5.034719 5.924453 5.771272 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347457 42 H 11.860700 12.842022 12.663808 11.466457 10.364409 43 H 11.002207 12.151962 12.249967 11.210273 9.958382 44 H 7.010191 8.165104 8.485537 7.726570 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864240 47 H 6.812167 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208423 6.996529 7.068754 33 H 3.021510 3.488302 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273030 9.075975 10.449149 11.099930 10.460594 38 H 9.977492 10.544079 11.929466 12.766784 12.311235 39 H 8.079413 8.103776 9.386944 10.526614 10.514696 40 H 5.843036 6.072489 7.416209 8.426701 8.268101 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493331 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080968 8.294901 9.184178 5.563711 6.814668 38 H 10.967073 9.010711 10.799624 6.946762 8.936830 39 H 9.377407 7.290252 9.403208 4.963139 8.061234 40 H 7.075565 6.407555 7.500487 2.706064 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070354 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550677 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325003 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303564 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997400 7.251280 5.383595 42 H 11.086561 12.184467 13.837495 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190494 44 H 5.969975 7.012836 8.966422 8.252750 6.073711 45 H 4.768278 5.425320 7.242682 6.626247 4.572189 46 H 5.815617 6.862952 8.427186 6.311197 3.969915 47 H 5.433510 7.012985 8.901669 7.516328 5.117779 48 H 6.732510 8.112565 9.909020 8.020441 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948065959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404123118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2950 890. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000139 -0.000003193 -0.000002016 2 9 -0.000000453 -0.000001537 -0.000000857 3 9 0.000002229 0.000002963 0.000001423 4 8 0.000000678 0.000000795 0.000000358 5 7 -0.000002175 0.000000711 0.000000890 6 7 -0.000002199 0.000001347 0.000001526 7 7 -0.000002910 0.000002144 0.000002184 8 7 0.000000523 -0.000000966 -0.000000771 9 7 -0.000000033 0.000001748 0.000001079 10 6 -0.000002818 0.000002506 0.000002165 11 6 -0.000002245 0.000001396 0.000001412 12 6 -0.000001537 -0.000000442 0.000000098 13 6 0.000000248 -0.000000103 -0.000000093 14 6 0.000000759 -0.000001327 -0.000000996 15 6 0.000002423 -0.000001054 -0.000001248 16 6 0.000000256 -0.000001595 -0.000001252 17 6 -0.000000499 -0.000002712 -0.000001708 18 6 -0.000000108 -0.000001520 -0.000000954 19 6 0.000000104 0.000001086 0.000000845 20 6 -0.000000015 -0.000000874 -0.000000489 21 6 -0.000000792 -0.000001290 -0.000000642 22 6 -0.000000752 -0.000000662 -0.000000254 23 6 -0.000000112 0.000000544 0.000000280 24 6 0.000000765 0.000000943 0.000000436 25 6 0.000000783 0.000000245 0.000000018 26 6 0.000000500 0.000000352 0.000000111 27 6 0.000001323 0.000001456 0.000000601 28 6 0.000001610 0.000001834 0.000000834 29 6 0.000001215 0.000001144 0.000000467 30 6 0.000000581 -0.000000018 -0.000000181 31 6 0.000000170 -0.000000371 -0.000000279 32 1 -0.000003119 0.000003091 0.000002748 33 1 -0.000002332 0.000000807 0.000001083 34 1 0.000000567 0.000000462 0.000000233 35 1 0.000000371 -0.000001959 -0.000001393 36 1 -0.000000734 -0.000003406 -0.000002057 37 1 -0.000001416 -0.000002150 -0.000001101 38 1 -0.000001369 -0.000001001 -0.000000340 39 1 0.000001350 0.000001819 0.000000890 40 1 0.000001323 0.000000651 0.000000077 41 1 0.000001543 0.000002031 0.000000977 42 1 0.000001500 0.000001468 0.000000622 43 1 0.000000243 -0.000000608 -0.000000451 44 1 -0.000001887 -0.000000991 -0.000000276 45 1 -0.000001772 -0.000000684 0.000000001 46 1 0.000002805 -0.000000356 -0.000000896 47 1 0.000002829 -0.000001889 -0.000001906 48 1 0.000002721 -0.000000833 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000032 Search for a local minimum. Step number 145 out of a maximum of 270 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 145 DE= -2.77D-11 DEPred=-6.29D-12 R= 4.41D+00 Trust test= 4.41D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.72847039D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001432 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.291508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021074 10.794846 2.824869 3 9 0 2.456005 9.486255 0.047738 4 8 0 1.048790 8.394539 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866822 5.939412 7 7 0 2.715601 12.471329 4.466383 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272241 11.916708 10 6 0 3.051859 11.684264 5.520922 11 6 0 1.469568 12.101883 4.227249 12 6 0 -0.145207 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421228 10.051808 22 6 0 0.857904 5.858352 10.892275 23 6 0 2.035992 5.322357 10.351025 24 6 0 2.253838 5.357310 8.966499 25 6 0 1.297086 5.919447 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385404 10.606025 0.126390 30 6 0 -0.757882 10.929726 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717455 5.999918 33 1 0 0.817806 12.487735 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985787 6.855642 10.483152 38 1 0 0.698129 5.838353 11.965390 39 1 0 3.166892 4.942132 8.552154 40 1 0 1.457175 5.942057 7.062402 41 1 0 1.969916 8.712425 2.474868 42 1 0 0.533519 10.963864 -0.886766 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494568 6.482806 3.647960 47 1 0 -2.270151 6.489640 3.598488 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493761 2.823405 0.000000 6 N 5.907169 5.167366 6.061635 3.048717 1.349074 7 N 7.601605 5.285948 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620229 13.034811 8.925612 10.063301 10 C 7.189291 5.813296 5.928072 3.984778 2.080283 11 C 6.561146 3.982411 5.028209 3.741046 1.345160 12 C 4.052702 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066157 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665367 10.768233 6.001722 6.949233 22 C 6.075626 9.886381 11.546411 6.880397 7.850991 23 C 6.760273 10.151400 11.120799 6.682553 7.904203 24 C 6.290453 9.249934 9.830227 5.534754 7.064553 25 C 4.973133 7.935804 8.914524 4.405282 6.053753 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546447 4.704043 3.122217 33 H 6.737321 3.365109 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674010 11.298847 6.505011 7.192817 38 H 6.777673 10.747558 12.586809 7.899416 8.690905 39 H 7.115919 9.693866 9.668481 5.729901 7.404604 40 H 4.910859 7.321506 7.922406 3.570904 5.580755 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113804 2.312375 6.121510 3.364315 2.072953 45 H 3.469323 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600252 5.139531 47 H 3.519101 4.381247 6.627524 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830599 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992139 2.304926 7.760409 7.300744 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133338 10.263326 6.471872 1.163200 8.976757 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440138 8.698773 3.724341 4.831487 7.622067 22 C 7.152784 9.406093 4.867705 3.508834 8.222294 23 C 7.085741 9.284323 5.075383 2.592364 8.052064 24 C 6.288177 8.430512 4.238762 3.509920 7.248391 25 C 5.472132 7.641855 2.858101 4.832864 6.568534 26 C 3.967339 4.235141 4.396091 11.257934 4.550648 27 C 4.298805 4.257276 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267325 7.187959 13.816410 6.113392 30 C 5.836931 5.245075 6.664132 13.699681 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167843 3.146228 34 H 3.226170 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090364 3.317868 10.925758 6.120402 36 H 6.843267 8.883927 3.348751 7.721524 8.153142 37 H 6.801976 9.024285 4.065720 5.637403 8.015105 38 H 7.972926 10.212818 5.828339 3.488893 9.013650 39 H 6.562264 8.578228 4.881150 3.491349 7.393101 40 H 5.092117 7.138230 2.510734 5.649224 6.155657 41 H 4.081890 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974122 8.264397 14.814770 6.922389 43 H 6.641726 5.939029 7.426099 14.617252 6.859178 44 H 3.260949 3.970292 4.054736 10.892420 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843785 2.960709 9.583032 6.568127 47 H 6.614493 7.835276 3.473845 10.542457 7.681383 48 H 6.030952 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611851 4.330136 4.227554 3.662337 4.346442 19 C 10.264088 8.881978 8.853047 8.890328 9.230017 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284062 6.321247 6.463220 6.130105 6.765055 22 C 9.153053 7.397243 7.524127 7.324427 7.873303 23 C 9.153329 7.595889 7.556897 7.515571 7.904607 24 C 8.280389 6.770128 6.534344 6.570257 6.832686 25 C 7.315917 5.579845 5.285416 5.210334 5.525034 26 C 3.187444 2.502641 1.520224 2.534738 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525734 6.466291 6.754297 6.299340 7.053585 38 H 9.985277 8.252215 8.484233 8.258635 8.859307 39 H 8.535090 7.239705 6.881957 7.045994 7.166435 40 H 6.780981 5.113724 4.579153 4.582310 4.737378 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497481 30 C 5.864280 8.200380 7.933934 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746703 7.906515 7.008223 8.765025 7.076467 33 H 5.678326 7.567045 7.153443 11.179734 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363224 5.083678 4.955435 9.800543 6.064514 45 H 2.555789 3.869157 3.483054 8.044731 4.413089 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952577 7.852908 6.652485 27 C 8.630673 9.525106 9.274490 8.063500 6.994395 28 C 10.016983 10.909594 10.633863 9.402276 8.360071 29 C 10.782017 11.775735 11.626897 10.449286 9.323772 30 C 10.267605 11.364497 11.379545 10.294637 9.076263 31 C 8.911616 10.034995 10.112534 9.078766 7.825618 32 H 7.833473 8.262539 7.985596 7.237056 6.752423 33 H 9.006927 9.962046 10.018097 9.125030 8.078435 34 H 5.034709 5.924444 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179263 8.957402 8.575009 7.312912 6.347466 42 H 11.860690 12.842013 12.663805 11.466463 10.364416 43 H 11.002196 12.151953 12.249964 11.210278 9.958388 44 H 7.010176 8.165091 8.485535 7.726580 6.498090 45 H 5.332085 6.430286 6.739188 6.041077 4.859701 46 H 6.416949 7.395893 7.258199 6.091579 4.864234 47 H 6.812176 7.961318 8.093341 7.110850 5.799144 48 H 7.819360 8.911867 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426506 6.208415 6.996521 7.068748 33 H 3.021515 3.488307 3.856530 3.849268 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273013 9.075958 10.449133 11.099913 10.460576 38 H 9.977479 10.544065 11.929452 12.766770 12.311221 39 H 8.079425 8.103789 9.386957 10.526627 10.514707 40 H 5.843052 6.072507 7.416226 8.426717 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330320 3.686168 4.787801 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827502 8.709909 8.492798 5.178799 5.218629 37 H 9.080951 8.294862 9.184142 5.563696 6.814662 38 H 10.967058 9.010677 10.799596 6.946750 8.936826 39 H 9.377418 7.290299 9.403239 4.963150 8.061238 40 H 7.075579 6.407604 7.500522 2.706084 5.604044 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756092 4.611530 6.933903 6.070354 43 H 2.137623 7.874460 3.951329 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735928 9.997387 7.251295 5.383615 42 H 11.086560 12.184450 13.837481 11.501701 9.447802 43 H 9.711802 11.111814 13.067872 11.482259 9.190507 44 H 5.969970 7.012809 8.966402 8.252768 6.073734 45 H 4.768271 5.425289 7.242660 6.626268 4.572217 46 H 5.815619 6.862956 8.427188 6.311188 3.969902 47 H 5.433516 7.012998 8.901680 7.516317 5.117763 48 H 6.732514 8.112567 9.909020 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457598 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950148104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406205122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000017 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2259 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000312 -0.000003121 -0.000002021 2 9 -0.000000469 -0.000001495 -0.000000914 3 9 0.000002273 0.000002943 0.000001398 4 8 0.000000652 0.000000845 0.000000390 5 7 -0.000002020 0.000000763 0.000000998 6 7 -0.000002390 0.000001518 0.000001488 7 7 -0.000002866 0.000002380 0.000002142 8 7 0.000000370 -0.000000960 -0.000000686 9 7 0.000000054 0.000001678 0.000001160 10 6 -0.000002762 0.000002214 0.000002228 11 6 -0.000002535 0.000001116 0.000001348 12 6 -0.000001388 -0.000000280 0.000000115 13 6 0.000000091 -0.000000103 -0.000000117 14 6 0.000000837 -0.000001240 -0.000001044 15 6 0.000002368 -0.000001102 -0.000001289 16 6 0.000000438 -0.000001746 -0.000001141 17 6 -0.000000323 -0.000002764 -0.000001714 18 6 0.000000042 -0.000001553 -0.000001020 19 6 -0.000000127 0.000001251 0.000000649 20 6 -0.000000044 -0.000000815 -0.000000622 21 6 -0.000000773 -0.000001339 -0.000000686 22 6 -0.000000771 -0.000000671 -0.000000251 23 6 0.000000069 0.000000437 0.000000347 24 6 0.000000739 0.000000967 0.000000505 25 6 0.000000718 0.000000324 0.000000039 26 6 0.000000621 0.000000278 0.000000028 27 6 0.000001208 0.000001449 0.000000711 28 6 0.000001571 0.000001847 0.000000839 29 6 0.000001249 0.000001126 0.000000442 30 6 0.000000504 -0.000000003 -0.000000091 31 6 0.000000235 -0.000000413 -0.000000324 32 1 -0.000003060 0.000003105 0.000002773 33 1 -0.000002280 0.000000843 0.000001095 34 1 0.000000554 0.000000491 0.000000144 35 1 0.000000412 -0.000001982 -0.000001381 36 1 -0.000000812 -0.000003387 -0.000002031 37 1 -0.000001436 -0.000002206 -0.000001090 38 1 -0.000001396 -0.000001034 -0.000000355 39 1 0.000001350 0.000001866 0.000000888 40 1 0.000001346 0.000000662 0.000000143 41 1 0.000001537 0.000002037 0.000000971 42 1 0.000001504 0.000001471 0.000000602 43 1 0.000000239 -0.000000600 -0.000000455 44 1 -0.000001849 -0.000001044 -0.000000187 45 1 -0.000001747 -0.000000682 -0.000000063 46 1 0.000002819 -0.000000347 -0.000000886 47 1 0.000002840 -0.000001886 -0.000001901 48 1 0.000002719 -0.000000839 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000039 Search for a local minimum. Step number 146 out of a maximum of 270 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 146 DE= 4.64D-11 DEPred=-5.29D-12 R=-8.77D+00 Trust test=-8.77D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.55155670D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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-0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 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 0.000022 0.000004 NO Predicted change in Energy=-1.217091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702274 2 9 0 -2.021071 10.794856 2.824871 3 9 0 2.455993 9.486236 0.047729 4 8 0 1.048789 8.394542 4.499217 5 7 0 1.085115 11.153081 5.099839 6 7 0 2.101566 10.866824 5.939413 7 7 0 2.715615 12.471317 4.466375 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815387 4.272243 11.916711 10 6 0 3.051868 11.684258 5.520919 11 6 0 1.469582 12.101876 4.227241 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387756 8.319440 4.369448 15 6 0 -1.374620 7.097059 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421190 10.051807 22 6 0 0.857885 5.858314 10.892274 23 6 0 2.035993 5.322359 10.351028 24 6 0 2.253857 5.357350 8.966506 25 6 0 1.297104 5.919487 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021028 11.717448 5.999916 33 1 0 0.817823 12.487726 3.456402 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102788 8.976852 37 1 0 -0.985823 6.855571 10.483149 38 1 0 0.698094 5.838285 11.965385 39 1 0 3.166926 4.942202 8.552164 40 1 0 1.457209 5.942124 7.062412 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533511 10.963852 -0.886773 43 1 0 -1.539962 11.550722 0.427230 44 1 0 -0.972770 11.058208 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494573 6.482813 3.647960 47 1 0 -2.270156 6.489648 3.598496 48 1 0 -1.344993 7.410126 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866806 5.493769 2.823403 0.000000 6 N 5.907174 5.167367 6.061649 3.048719 1.349074 7 N 7.601613 5.285948 5.338777 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034815 8.925616 10.063303 10 C 7.189297 5.813297 5.928084 3.984775 2.080283 11 C 6.561155 3.982411 5.028210 3.741038 1.345160 12 C 4.052710 3.007085 5.792980 2.422947 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744767 3.804663 5.649723 2.944306 5.024139 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868545 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505577 12.144594 7.892485 9.066158 20 C 3.980358 7.582255 9.429883 4.688938 5.977465 21 C 4.701045 8.665383 10.768247 6.001738 6.949265 22 C 6.075625 9.886395 11.546425 6.880412 7.851018 23 C 6.760274 10.151404 11.120802 6.682556 7.904206 24 C 6.290455 9.249927 9.830216 5.534744 7.064529 25 C 4.973136 7.935796 8.914511 4.405269 6.053725 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846447 3.620577 2.355305 4.944934 5.052141 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980753 6.887601 6.546463 4.704042 3.122217 33 H 6.737331 3.365109 4.828209 4.230244 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243008 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787059 37 H 4.427397 8.674037 11.298871 6.505038 7.192872 38 H 6.777671 10.747579 12.586830 7.899437 8.690948 39 H 7.115922 9.693851 9.668458 5.729880 7.404559 40 H 4.910864 7.321487 7.922378 3.570871 5.580700 41 H 6.562426 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113813 2.312376 6.121515 3.364315 2.072954 45 H 3.469332 3.842017 6.736501 2.721300 2.045092 46 H 4.222534 4.647729 5.539680 2.600253 5.139530 47 H 3.519092 4.381250 6.627517 3.931325 5.937969 48 H 4.645653 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063872 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838248 2.467565 10.020662 5.688423 15 C 5.702624 6.830596 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992148 2.304925 7.760410 7.300751 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133339 10.263323 6.471873 1.163200 8.976755 20 C 5.554460 7.784806 2.454832 5.389839 6.772983 21 C 6.440172 8.698807 3.724345 4.831487 7.622102 22 C 7.152814 9.406123 4.867708 3.508833 8.222325 23 C 7.085742 9.284322 5.075384 2.592364 8.052062 24 C 6.288147 8.430476 4.238760 3.509921 7.248355 25 C 5.472099 7.641819 2.858098 4.832865 6.568496 26 C 3.967345 4.235141 4.396091 11.257938 4.550652 27 C 4.298816 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719897 5.417927 29 C 6.066676 5.267331 7.187959 13.816414 6.113401 30 C 5.836938 5.245079 6.664133 13.699685 6.073662 31 C 4.857164 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149867 6.099334 12.167842 3.146228 34 H 3.226171 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843275 8.883938 3.348751 7.721526 8.153151 37 H 6.802034 9.024346 4.065727 5.637402 8.015166 38 H 7.972972 10.212868 5.828343 3.488893 9.013701 39 H 6.562210 8.578166 4.881147 3.491350 7.393037 40 H 5.092052 7.138162 2.510728 5.649224 6.155585 41 H 4.081902 4.318743 4.905996 10.595726 4.391007 42 H 7.004643 5.974129 8.264396 14.814774 6.922400 43 H 6.641732 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521959 4.199696 2.742489 9.135010 3.758379 46 H 5.586614 6.843778 2.960712 9.583038 6.568124 47 H 6.614494 7.835273 3.473844 10.542458 7.681382 48 H 6.030957 6.810602 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731838 4.781987 3.914749 4.692565 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264087 8.881981 8.853051 8.890330 9.230020 20 C 7.309190 5.297186 5.226719 4.916641 5.465132 21 C 8.284094 6.321273 6.463237 6.130111 6.765052 22 C 9.153082 7.397265 7.524141 7.324431 7.873301 23 C 9.153329 7.595893 7.556900 7.515573 7.904610 24 C 8.280359 6.770111 6.534335 6.570256 6.832693 25 C 7.315886 5.579826 5.285404 5.210331 5.525041 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047841 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562086 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819471 34 H 4.344881 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078767 5.685378 5.840864 4.953358 5.698308 37 H 8.525791 6.466336 6.754324 6.299349 7.053579 38 H 9.985322 8.252248 8.484254 8.258642 8.859303 39 H 8.535038 7.239674 6.881939 7.045990 7.166446 40 H 6.780921 5.113683 4.579127 4.582304 4.737392 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111662 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869412 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878090 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409051 7.713495 32 H 6.746702 7.906521 7.008224 8.765021 7.076468 33 H 5.678327 7.567055 7.153448 11.179733 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763071 8.638182 13.544647 9.826015 44 H 3.363226 5.083686 4.955440 9.800545 6.064517 45 H 2.555791 3.869167 3.483060 8.044732 4.413093 46 H 2.756332 4.799407 4.170784 8.520718 5.052546 47 H 2.703540 4.533559 4.422007 9.434063 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525120 9.274493 8.063489 6.994383 28 C 10.016998 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626901 10.449277 9.323761 30 C 10.267621 11.364512 11.379548 10.294628 9.076253 31 C 8.911632 10.035010 10.112538 9.078758 7.825608 32 H 7.833508 8.262571 7.985593 7.237015 6.752381 33 H 9.006958 9.962073 10.018098 9.125004 8.078407 34 H 5.034725 5.924457 5.771273 4.663884 3.474739 35 H 6.797652 8.063943 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842027 12.663809 11.466453 10.364404 43 H 11.002212 12.151967 12.249967 11.210269 9.958378 44 H 7.010200 8.165111 8.485537 7.726564 6.498072 45 H 5.332113 6.430309 6.739190 6.041058 4.859679 46 H 6.416947 7.395892 7.258204 6.091590 4.864244 47 H 6.812163 7.961308 8.093341 7.110860 5.799155 48 H 7.819359 8.911868 8.890888 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208427 6.996532 7.068755 33 H 3.021508 3.488299 3.856524 3.849264 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273039 9.075984 10.449159 11.099939 10.460603 38 H 9.977500 10.544086 11.929474 12.766792 12.311243 39 H 8.079406 8.103768 9.386936 10.526607 10.514689 40 H 5.843026 6.072479 7.416199 8.426692 8.268093 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100333 4.723514 3.483238 0.000000 36 H 7.827506 8.709917 8.492811 5.178803 5.218628 37 H 9.080978 8.294925 9.184197 5.563720 6.814671 38 H 10.967080 9.010731 10.799639 6.946768 8.936833 39 H 9.377401 7.290227 9.403191 4.963133 8.061232 40 H 7.075557 6.407529 7.500468 2.706051 5.604038 41 H 3.371138 5.065897 4.067394 3.174847 4.530688 42 H 3.392059 7.756105 4.611528 6.933902 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639878 2.570029 45 H 4.094747 4.608418 3.796235 2.550676 3.053242 46 H 4.261331 7.302312 6.149639 2.621643 3.063677 47 H 4.435082 8.525005 6.747796 3.870362 2.518517 48 H 3.081858 7.766876 5.619697 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735953 9.997408 7.251272 5.383584 42 H 11.086561 12.184477 13.837503 11.501681 9.447777 43 H 9.711805 11.111841 13.067894 11.482242 9.190486 44 H 5.969978 7.012851 8.966433 8.252739 6.073698 45 H 4.768282 5.425337 7.242694 6.626235 4.572173 46 H 5.815616 6.862950 8.427184 6.311202 3.969921 47 H 5.433506 7.012978 8.901664 7.516334 5.117787 48 H 6.732508 8.112564 9.909019 8.020445 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504921 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947039436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403096651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2614 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000178 -0.000003187 -0.000002043 2 9 -0.000000451 -0.000001539 -0.000000859 3 9 0.000002228 0.000002967 0.000001417 4 8 0.000000643 0.000000796 0.000000347 5 7 -0.000002061 0.000000662 0.000000924 6 7 -0.000002288 0.000001385 0.000001393 7 7 -0.000002822 0.000002204 0.000002110 8 7 0.000000461 -0.000000965 -0.000000713 9 7 -0.000000027 0.000001749 0.000001083 10 6 -0.000002848 0.000002448 0.000002280 11 6 -0.000002367 0.000001348 0.000001493 12 6 -0.000001523 -0.000000432 0.000000120 13 6 0.000000309 -0.000000061 -0.000000113 14 6 0.000000725 -0.000001359 -0.000000993 15 6 0.000002449 -0.000001043 -0.000001240 16 6 0.000000348 -0.000001611 -0.000001207 17 6 -0.000000513 -0.000002722 -0.000001665 18 6 -0.000000038 -0.000001494 -0.000001104 19 6 0.000000077 0.000001096 0.000000819 20 6 -0.000000011 -0.000000896 -0.000000445 21 6 -0.000000807 -0.000001272 -0.000000665 22 6 -0.000000733 -0.000000673 -0.000000258 23 6 -0.000000094 0.000000535 0.000000310 24 6 0.000000757 0.000000951 0.000000421 25 6 0.000000773 0.000000238 0.000000012 26 6 0.000000486 0.000000368 0.000000117 27 6 0.000001297 0.000001471 0.000000612 28 6 0.000001635 0.000001809 0.000000858 29 6 0.000001199 0.000001160 0.000000457 30 6 0.000000574 -0.000000016 -0.000000183 31 6 0.000000210 -0.000000402 -0.000000245 32 1 -0.000003100 0.000003107 0.000002739 33 1 -0.000002333 0.000000810 0.000001062 34 1 0.000000568 0.000000462 0.000000248 35 1 0.000000361 -0.000001960 -0.000001394 36 1 -0.000000732 -0.000003417 -0.000002044 37 1 -0.000001419 -0.000002147 -0.000001105 38 1 -0.000001377 -0.000001002 -0.000000337 39 1 0.000001349 0.000001822 0.000000889 40 1 0.000001317 0.000000658 0.000000087 41 1 0.000001541 0.000002034 0.000000968 42 1 0.000001501 0.000001469 0.000000616 43 1 0.000000243 -0.000000606 -0.000000457 44 1 -0.000001880 -0.000000994 -0.000000290 45 1 -0.000001778 -0.000000669 -0.000000013 46 1 0.000002788 -0.000000352 -0.000000900 47 1 0.000002820 -0.000001896 -0.000001910 48 1 0.000002719 -0.000000836 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000029 Search for a local minimum. Step number 147 out of a maximum of 270 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 147 DE= -5.68D-11 DEPred=-1.22D-11 R= 4.67D+00 Trust test= 4.67D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.75522891D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001488 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05278 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 -0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.00000 0.03157 D103 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.892260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456000 9.486249 0.047734 4 8 0 1.048789 8.394539 4.499217 5 7 0 1.085111 11.153078 5.099841 6 7 0 2.101564 10.866820 5.939413 7 7 0 2.715608 12.471323 4.466382 8 7 0 -0.528668 7.361638 6.475025 9 7 0 3.815388 4.272246 11.916709 10 6 0 3.051863 11.684259 5.520923 11 6 0 1.469574 12.101880 4.227248 12 6 0 -0.145205 10.402452 5.142132 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374616 7.097055 3.444431 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036533 7.763087 19 6 0 3.017361 4.743807 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089395 6.421216 10.051807 22 6 0 0.857898 5.858341 10.892275 23 6 0 2.035993 5.322360 10.351026 24 6 0 2.253845 5.357325 8.966502 25 6 0 1.297092 5.919461 8.134984 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028192 28 6 0 1.343972 9.807273 0.734076 29 6 0 0.385401 10.606023 0.126389 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449181 2.143917 32 1 0 4.021023 11.717449 5.999919 33 1 0 0.817814 12.487732 3.456411 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952913 4.122442 36 1 0 -2.739549 7.102787 8.976851 37 1 0 -0.985799 6.855619 10.483150 38 1 0 0.698118 5.838332 11.965388 39 1 0 3.166904 4.942157 8.552158 40 1 0 1.457186 5.942080 7.062405 41 1 0 1.969913 8.712421 2.474865 42 1 0 0.533515 10.963861 -0.886768 43 1 0 -1.539961 11.550722 0.427232 44 1 0 -0.972772 11.058203 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494571 6.482808 3.647959 47 1 0 -2.270154 6.489644 3.598490 48 1 0 -1.344987 7.410123 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866806 5.493764 2.823404 0.000000 6 N 5.907172 5.167367 6.061640 3.048717 1.349074 7 N 7.601609 5.285949 5.338775 4.404490 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344012 9 N 9.345494 12.620228 13.034813 8.925613 10.063298 10 C 7.189294 5.813296 5.928077 3.984777 2.080283 11 C 6.561152 3.982411 5.028210 3.741043 1.345160 12 C 4.052707 3.007084 5.792978 2.422948 1.441841 13 C 4.016827 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441155 3.831199 15 C 3.744769 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944301 5.868540 18 C 2.542001 6.308367 8.758312 4.030753 5.284956 19 C 8.184973 11.505573 12.144592 7.892482 9.066154 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665371 10.768238 6.001727 6.949241 22 C 6.075625 9.886384 11.546415 6.880401 7.850997 23 C 6.760273 10.151400 11.120800 6.682553 7.904201 24 C 6.290454 9.249931 9.830224 5.534750 7.064543 25 C 4.973134 7.935801 8.914520 4.405277 6.053742 26 C 5.253766 2.376527 3.627470 2.356603 2.962340 27 C 6.423370 3.627006 2.350987 2.645775 3.574698 28 C 7.601942 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923782 2.347130 3.613629 4.795718 4.636490 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980751 6.887600 6.546454 4.704043 3.122217 33 H 6.737327 3.365110 4.828213 4.230251 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787054 37 H 4.427398 8.674017 11.298855 6.505020 7.192833 38 H 6.777672 10.747563 12.586816 7.899422 8.690917 39 H 7.115920 9.693861 9.668474 5.729894 7.404587 40 H 4.910860 7.321500 7.922397 3.570893 5.580735 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113810 2.312374 6.121511 3.364315 2.072954 45 H 3.469328 3.842015 6.736500 2.721302 2.045092 46 H 4.222535 4.647729 5.539688 2.600253 5.139531 47 H 3.519096 4.381247 6.627521 3.931325 5.937969 48 H 4.645655 3.477943 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377214 0.000000 9 N 9.063867 11.132914 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222025 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270288 4.339883 2.937315 9.935287 4.233389 14 C 4.596665 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980251 7.992143 2.304926 7.760409 7.300747 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133334 10.263321 6.471872 1.163200 8.976751 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440147 8.698782 3.724342 4.831487 7.622076 22 C 7.152791 9.406100 4.867706 3.508833 8.222301 23 C 7.085737 9.284319 5.075383 2.592364 8.052059 24 C 6.288164 8.430497 4.238762 3.509920 7.248376 25 C 5.472118 7.641841 2.858100 4.832864 6.568519 26 C 3.967341 4.235142 4.396090 11.257934 4.550650 27 C 4.298809 4.257277 5.160078 11.410079 4.602548 28 C 5.365829 4.786299 6.515091 12.719894 5.417921 29 C 6.066670 5.267329 7.187958 13.816411 6.113396 30 C 5.836934 5.245077 6.664132 13.699681 6.073658 31 C 4.857161 4.749571 5.331943 12.486020 5.343218 32 H 2.100370 2.150389 6.316527 9.512190 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226169 4.967926 1.880402 8.087026 4.335209 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843271 8.883932 3.348751 7.721524 8.153146 37 H 6.801992 9.024303 4.065722 5.637403 8.015122 38 H 7.972938 10.212831 5.828340 3.488893 9.013663 39 H 6.562243 8.578204 4.881149 3.491349 7.393076 40 H 5.092093 7.138206 2.510732 5.649224 6.155631 41 H 4.081894 4.318743 4.905997 10.595724 4.391002 42 H 7.004637 5.974126 8.264396 14.814771 6.922394 43 H 6.641728 5.939032 7.426099 14.617253 6.859181 44 H 3.260949 3.970292 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843783 2.960711 9.583036 6.568126 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030953 6.810603 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731834 4.781986 3.914749 4.692567 18 C 6.611852 4.330138 4.227555 3.662337 4.346442 19 C 10.264084 8.881977 8.853048 8.890328 9.230019 20 C 7.309186 5.297182 5.226716 4.916640 5.465133 21 C 8.284070 6.321255 6.463225 6.130107 6.765055 22 C 9.153060 7.397249 7.524131 7.324428 7.873303 23 C 9.153326 7.595889 7.556897 7.515572 7.904609 24 C 8.280376 6.770122 6.534341 6.570257 6.832690 25 C 7.315905 5.579838 5.285412 5.210333 5.525038 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688789 28 C 4.181297 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668440 31 C 3.562087 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685374 5.840862 4.953359 5.698310 37 H 8.525751 6.466305 6.754305 6.299342 7.053583 38 H 9.985289 8.252224 8.484239 8.258637 8.859307 39 H 8.535070 7.239694 6.881951 7.045993 7.166440 40 H 6.780959 5.113710 4.579144 4.582308 4.737384 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878647 5.049173 4.694441 5.099552 5.382006 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577029 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045846 31 C 4.513290 6.828553 6.574300 11.409047 7.713492 32 H 6.746702 7.906517 7.008222 8.765018 7.076465 33 H 5.678326 7.567049 7.153444 11.179731 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655015 6.844925 42 H 7.644939 10.048281 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544644 9.826012 44 H 3.363226 5.083682 4.955437 9.800542 6.064515 45 H 2.555790 3.869162 3.483056 8.044730 4.413089 46 H 2.756332 4.799408 4.170783 8.520716 5.052546 47 H 2.703542 4.533564 4.422011 9.434065 5.597926 48 H 3.435153 5.727330 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952577 7.852905 6.652481 27 C 8.630678 9.525111 9.274491 8.063496 6.994391 28 C 10.016987 10.909598 10.633864 9.402273 8.360067 29 C 10.782021 11.775740 11.626898 10.449283 9.323768 30 C 10.267609 11.364501 11.379545 10.294634 9.076259 31 C 8.911620 10.034999 10.112534 9.078763 7.825614 32 H 7.833481 8.262546 7.985590 7.237038 6.752405 33 H 9.006935 9.962053 10.018095 9.125020 8.078424 34 H 5.034714 5.924448 5.771270 4.663890 3.474747 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575010 7.312909 6.347461 42 H 11.860694 12.842017 12.663806 11.466460 10.364412 43 H 11.002200 12.151956 12.249964 11.210275 9.958384 44 H 7.010183 8.165097 8.485535 7.726574 6.498084 45 H 5.332093 6.430292 6.739187 6.041070 4.859693 46 H 6.416949 7.395894 7.258202 6.091584 4.864238 47 H 6.812173 7.961316 8.093343 7.110855 5.799150 48 H 7.819360 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426510 6.208420 6.996526 7.068751 33 H 3.021513 3.488305 3.856529 3.849267 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273020 9.075966 10.449141 11.099921 10.460584 38 H 9.977485 10.544072 11.929459 12.766777 12.311227 39 H 8.079419 8.103782 9.386951 10.526620 10.514701 40 H 5.843043 6.072498 7.416218 8.426709 8.268108 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412154 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962748 4.917603 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827504 8.709913 8.492804 5.178801 5.218629 37 H 9.080958 8.294880 9.184159 5.563703 6.814664 38 H 10.967064 9.010691 10.799608 6.946755 8.936828 39 H 9.377412 7.290270 9.403221 4.963144 8.061236 40 H 7.075572 6.407576 7.500503 2.706073 5.604043 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756098 4.611531 6.933902 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691725 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261333 7.302313 6.149646 2.621643 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081859 7.766874 5.619702 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735936 9.997394 7.251288 5.383605 42 H 11.086561 12.184458 13.837488 11.501695 9.447794 43 H 9.711803 11.111822 13.067878 11.482253 9.190500 44 H 5.969975 7.012822 8.966411 8.252758 6.073722 45 H 4.768277 5.425303 7.242670 6.626256 4.572202 46 H 5.815617 6.862954 8.427188 6.311195 3.969910 47 H 5.433512 7.012992 8.901676 7.516325 5.117773 48 H 6.732511 8.112566 9.909021 8.020440 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524344 6.457596 6.095053 4.759627 4.397999 47 H 4.917463 6.927967 6.017024 4.916231 4.842945 48 H 3.562377 5.190804 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949593972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405651055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1353 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1392 609. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000320 -0.000003129 -0.000002012 2 9 -0.000000496 -0.000001488 -0.000000904 3 9 0.000002268 0.000002948 0.000001401 4 8 0.000000636 0.000000837 0.000000385 5 7 -0.000001979 0.000000700 0.000001035 6 7 -0.000002431 0.000001535 0.000001449 7 7 -0.000002827 0.000002388 0.000002165 8 7 0.000000352 -0.000000963 -0.000000674 9 7 -0.000000003 0.000001712 0.000001110 10 6 -0.000002760 0.000002220 0.000002218 11 6 -0.000002558 0.000001129 0.000001363 12 6 -0.000001387 -0.000000274 0.000000132 13 6 0.000000112 -0.000000116 -0.000000117 14 6 0.000000832 -0.000001248 -0.000001055 15 6 0.000002375 -0.000001089 -0.000001281 16 6 0.000000486 -0.000001748 -0.000001143 17 6 -0.000000360 -0.000002762 -0.000001674 18 6 0.000000063 -0.000001538 -0.000001077 19 6 0.000000121 0.000001105 0.000000868 20 6 -0.000000042 -0.000000833 -0.000000578 21 6 -0.000000808 -0.000001310 -0.000000738 22 6 -0.000000905 -0.000000610 -0.000000210 23 6 0.000000003 0.000000474 0.000000286 24 6 0.000000756 0.000000978 0.000000353 25 6 0.000000667 0.000000348 0.000000014 26 6 0.000000613 0.000000282 0.000000046 27 6 0.000001213 0.000001454 0.000000700 28 6 0.000001574 0.000001845 0.000000840 29 6 0.000001245 0.000001130 0.000000448 30 6 0.000000506 -0.000000002 -0.000000099 31 6 0.000000266 -0.000000423 -0.000000345 32 1 -0.000003069 0.000003107 0.000002766 33 1 -0.000002291 0.000000845 0.000001076 34 1 0.000000555 0.000000496 0.000000145 35 1 0.000000405 -0.000001982 -0.000001380 36 1 -0.000000802 -0.000003388 -0.000002042 37 1 -0.000001414 -0.000002205 -0.000001088 38 1 -0.000001378 -0.000001035 -0.000000315 39 1 0.000001379 0.000001838 0.000000893 40 1 0.000001347 0.000000651 0.000000149 41 1 0.000001541 0.000002036 0.000000971 42 1 0.000001505 0.000001471 0.000000604 43 1 0.000000240 -0.000000601 -0.000000455 44 1 -0.000001852 -0.000001039 -0.000000198 45 1 -0.000001754 -0.000000673 -0.000000061 46 1 0.000002818 -0.000000347 -0.000000886 47 1 0.000002837 -0.000001888 -0.000001902 48 1 0.000002719 -0.000000840 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000034 Search for a local minimum. Step number 148 out of a maximum of 270 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 148 DE= -9.09D-13 DEPred=-5.89D-12 R= 1.54D-01 Trust test= 1.54D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.91696357D-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= 2.67625263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001506 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.750944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980905 6.702273 2 9 0 -2.021071 10.794856 2.824872 3 9 0 2.455993 9.486236 0.047728 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085116 11.153079 5.099839 6 7 0 2.101567 10.866822 5.939414 7 7 0 2.715617 12.471315 4.466376 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815388 4.272246 11.916712 10 6 0 3.051869 11.684255 5.520921 11 6 0 1.469583 12.101875 4.227242 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374621 7.097059 3.444434 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295684 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743808 11.213991 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421190 10.051806 22 6 0 0.857885 5.858316 10.892274 23 6 0 2.035993 5.322361 10.351028 24 6 0 2.253858 5.357352 8.966506 25 6 0 1.297105 5.919487 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021029 11.717444 5.999918 33 1 0 0.817825 12.487726 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102785 8.976851 37 1 0 -0.985823 6.855571 10.483149 38 1 0 0.698094 5.838286 11.965386 39 1 0 3.166928 4.942204 8.552164 40 1 0 1.457209 5.942125 7.062412 41 1 0 1.969908 8.712416 2.474862 42 1 0 0.533510 10.963853 -0.886773 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972769 11.058208 4.869081 45 1 0 -0.281766 10.076405 6.174459 46 1 0 -0.494575 6.482812 3.647959 47 1 0 -2.270158 6.489649 3.598495 48 1 0 -1.344994 7.410127 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411584 3.866807 5.493769 2.823402 0.000000 6 N 5.907176 5.167368 6.061649 3.048718 1.349074 7 N 7.601615 5.285950 5.338778 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344011 9 N 9.345495 12.620232 13.034815 8.925616 10.063300 10 C 7.189298 5.813298 5.928085 3.984775 2.080283 11 C 6.561157 3.982412 5.028211 3.741038 1.345160 12 C 4.052712 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744766 3.804663 5.649723 2.944306 5.024138 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868546 18 C 2.542001 6.308371 8.758312 4.030755 5.284959 19 C 8.184974 11.505577 12.144594 7.892485 9.066155 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701045 8.665383 10.768247 6.001738 6.949263 22 C 6.075625 9.886395 11.546425 6.880412 7.851016 23 C 6.760274 10.151404 11.120802 6.682556 7.904203 24 C 6.290455 9.249927 9.830216 5.534743 7.064526 25 C 4.973136 7.935796 8.914511 4.405269 6.053723 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629771 32 H 7.980754 6.887602 6.546464 4.704041 3.122217 33 H 6.737334 3.365111 4.828208 4.230244 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602063 6.005778 6.787060 37 H 4.427397 8.674036 11.298871 6.505038 7.192870 38 H 6.777671 10.747578 12.586830 7.899437 8.690946 39 H 7.115922 9.693851 9.668458 5.729880 7.404556 40 H 4.910864 7.321487 7.922378 3.570871 5.580698 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014948 43 H 7.364749 2.559586 4.513732 5.765777 5.374237 44 H 4.113816 2.312376 6.121514 3.364315 2.072954 45 H 3.469334 3.842016 6.736501 2.721301 2.045092 46 H 4.222533 4.647729 5.539681 2.600253 5.139530 47 H 3.519090 4.381250 6.627517 3.931325 5.937969 48 H 4.645652 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063868 11.132912 7.617553 0.000000 10 C 1.321517 1.358158 5.693465 9.819724 0.000000 11 C 2.203699 1.321466 5.613854 11.222024 2.086058 12 C 2.428840 3.594595 3.342185 9.957945 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157553 10.329339 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992148 2.304925 7.760410 7.300751 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133335 10.263319 6.471873 1.163200 8.976750 20 C 5.554458 7.784804 2.454832 5.389839 6.772980 21 C 6.440169 8.698805 3.724345 4.831487 7.622099 22 C 7.152811 9.406120 4.867708 3.508834 8.222321 23 C 7.085738 9.284318 5.075384 2.592364 8.052058 24 C 6.288143 8.430472 4.238760 3.509921 7.248350 25 C 5.472095 7.641816 2.858098 4.832865 6.568493 26 C 3.967346 4.235141 4.396091 11.257937 4.550652 27 C 4.298816 4.257278 5.160077 11.410082 4.602553 28 C 5.365837 4.786302 6.515090 12.719897 5.417928 29 C 6.066677 5.267333 7.187959 13.816414 6.113402 30 C 5.836939 5.245081 6.664133 13.699684 6.073663 31 C 4.857164 4.749572 5.331944 12.486023 5.343221 32 H 2.100370 2.150389 6.316524 9.512187 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226169 4.967921 1.880403 8.087029 4.335206 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843276 8.883939 3.348751 7.721526 8.153151 37 H 6.802031 9.024344 4.065727 5.637402 8.015164 38 H 7.972970 10.212865 5.828343 3.488893 9.013697 39 H 6.562206 8.578162 4.881147 3.491350 7.393032 40 H 5.092049 7.138159 2.510728 5.649224 6.155582 41 H 4.081901 4.318743 4.905996 10.595727 4.391007 42 H 7.004644 5.974131 8.264396 14.814774 6.922402 43 H 6.641733 5.939036 7.426100 14.617256 6.859185 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521959 4.199696 2.742488 9.135009 3.758380 46 H 5.586614 6.843779 2.960713 9.583040 6.568124 47 H 6.614493 7.835273 3.473845 10.542460 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731840 4.781988 3.914749 4.692564 18 C 6.611854 4.330142 4.227557 3.662338 4.346441 19 C 10.264084 8.881979 8.853050 8.890330 9.230022 20 C 7.309188 5.297185 5.226718 4.916641 5.465133 21 C 8.284092 6.321272 6.463236 6.130110 6.765052 22 C 9.153079 7.397264 7.524141 7.324431 7.873302 23 C 9.153326 7.595891 7.556900 7.515573 7.904611 24 C 8.280356 6.770110 6.534335 6.570256 6.832695 25 C 7.315884 5.579825 5.285404 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366358 3.844356 4.425841 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819471 34 H 4.344880 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078769 5.685380 5.840865 4.953358 5.698307 37 H 8.525790 6.466335 6.754323 6.299349 7.053579 38 H 9.985320 8.252247 8.484254 8.258642 8.859304 39 H 8.535035 7.239673 6.881938 7.045991 7.166447 40 H 6.780919 5.113682 4.579126 4.582304 4.737393 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092907 5.430977 6.189672 6.111662 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707143 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878090 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200384 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746701 7.906521 7.008223 8.765016 7.076465 33 H 5.678327 7.567057 7.153448 11.179731 8.001360 34 H 2.419864 4.139246 3.115773 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584666 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083688 4.955441 9.800544 6.064517 45 H 2.555791 3.869168 3.483060 8.044732 4.413092 46 H 2.756332 4.799407 4.170784 8.520720 5.052547 47 H 2.703540 4.533558 4.422008 9.434065 5.597924 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525120 9.274493 8.063489 6.994382 28 C 10.016997 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626901 10.449277 9.323761 30 C 10.267620 11.364511 11.379548 10.294628 9.076252 31 C 8.911631 10.035009 10.112537 9.078758 7.825608 32 H 7.833505 8.262567 7.985588 7.237010 6.752377 33 H 9.006956 9.962071 10.018095 9.125002 8.078405 34 H 5.034724 5.924457 5.771273 4.663884 3.474738 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842027 12.663808 11.466453 10.364404 43 H 11.002212 12.151967 12.249967 11.210269 9.958378 44 H 7.010200 8.165111 8.485537 7.726563 6.498071 45 H 5.332112 6.430308 6.739189 6.041058 4.859679 46 H 6.416947 7.395893 7.258206 6.091591 4.864246 47 H 6.812164 7.961309 8.093343 7.110862 5.799157 48 H 7.819359 8.911869 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518660 5.426516 6.208428 6.996534 7.068757 33 H 3.021509 3.488299 3.856525 3.849265 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271936 8.291475 9.588156 10.018417 9.197712 37 H 8.273039 9.075984 10.449158 11.099939 10.460602 38 H 9.977499 10.544086 11.929474 12.766792 12.311242 39 H 8.079406 8.103768 9.386936 10.526607 10.514689 40 H 5.843026 6.072479 7.416199 8.426692 8.268093 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379477 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962746 4.917597 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827506 8.709918 8.492812 5.178803 5.218628 37 H 9.080977 8.294922 9.184196 5.563720 6.814671 38 H 10.967079 9.010727 10.799637 6.946768 8.936832 39 H 9.377400 7.290221 9.403189 4.963132 8.061232 40 H 7.075557 6.407525 7.500467 2.706051 5.604038 41 H 3.371138 5.065897 4.067393 3.174847 4.530688 42 H 3.392059 7.756107 4.611529 6.933902 6.070354 43 H 2.137623 7.874469 3.951332 6.553311 4.571487 44 H 2.793326 5.162500 2.691729 3.639877 2.570029 45 H 4.094747 4.608418 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525005 6.747797 3.870363 2.518517 48 H 3.081858 7.766876 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735953 9.997408 7.251272 5.383584 42 H 11.086562 12.184476 13.837503 11.501681 9.447778 43 H 9.711806 11.111840 13.067894 11.482242 9.190486 44 H 5.969981 7.012851 8.966432 8.252738 6.073697 45 H 4.768284 5.425336 7.242693 6.626235 4.572173 46 H 5.815615 6.862950 8.427185 6.311204 3.969923 47 H 5.433505 7.012978 8.901665 7.516337 5.117789 48 H 6.732508 8.112564 9.909020 8.020446 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947096491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403153719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000018 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3085 753. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000149 -0.000003194 -0.000002027 2 9 -0.000000451 -0.000001538 -0.000000859 3 9 0.000002227 0.000002965 0.000001423 4 8 0.000000666 0.000000795 0.000000352 5 7 -0.000002122 0.000000692 0.000000903 6 7 -0.000002234 0.000001362 0.000001494 7 7 -0.000002902 0.000002166 0.000002173 8 7 0.000000506 -0.000000970 -0.000000742 9 7 -0.000000005 0.000001731 0.000001105 10 6 -0.000002816 0.000002480 0.000002188 11 6 -0.000002289 0.000001387 0.000001421 12 6 -0.000001532 -0.000000426 0.000000108 13 6 0.000000263 -0.000000106 -0.000000095 14 6 0.000000756 -0.000001333 -0.000000998 15 6 0.000002428 -0.000001054 -0.000001247 16 6 0.000000272 -0.000001593 -0.000001254 17 6 -0.000000490 -0.000002718 -0.000001697 18 6 -0.000000092 -0.000001517 -0.000000983 19 6 -0.000000019 0.000001160 0.000000736 20 6 -0.000000016 -0.000000877 -0.000000484 21 6 -0.000000780 -0.000001295 -0.000000635 22 6 -0.000000690 -0.000000693 -0.000000274 23 6 -0.000000077 0.000000524 0.000000312 24 6 0.000000760 0.000000940 0.000000503 25 6 0.000000792 0.000000237 0.000000030 26 6 0.000000498 0.000000359 0.000000111 27 6 0.000001318 0.000001459 0.000000605 28 6 0.000001622 0.000001825 0.000000838 29 6 0.000001212 0.000001150 0.000000462 30 6 0.000000575 -0.000000015 -0.000000178 31 6 0.000000175 -0.000000378 -0.000000270 32 1 -0.000003115 0.000003096 0.000002747 33 1 -0.000002327 0.000000804 0.000001081 34 1 0.000000568 0.000000465 0.000000237 35 1 0.000000369 -0.000001958 -0.000001392 36 1 -0.000000735 -0.000003409 -0.000002056 37 1 -0.000001423 -0.000002148 -0.000001101 38 1 -0.000001375 -0.000000999 -0.000000358 39 1 0.000001335 0.000001828 0.000000890 40 1 0.000001322 0.000000653 0.000000072 41 1 0.000001543 0.000002032 0.000000974 42 1 0.000001502 0.000001468 0.000000619 43 1 0.000000243 -0.000000608 -0.000000452 44 1 -0.000001886 -0.000000994 -0.000000281 45 1 -0.000001776 -0.000000679 -0.000000001 46 1 0.000002803 -0.000000354 -0.000000896 47 1 0.000002827 -0.000001890 -0.000001907 48 1 0.000002721 -0.000000832 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 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 0.000000030 Search for a local minimum. Step number 149 out of a maximum of 270 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 149 DE= 9.09D-12 DEPred=-5.75D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.57015929D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001377 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.979372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980903 6.702271 2 9 0 -2.021072 10.794850 2.824872 3 9 0 2.456000 9.486248 0.047733 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085112 11.153078 5.099840 6 7 0 2.101565 10.866820 5.939412 7 7 0 2.715608 12.471323 4.466381 8 7 0 -0.528668 7.361638 6.475026 9 7 0 3.815388 4.272246 11.916710 10 6 0 3.051864 11.684259 5.520922 11 6 0 1.469575 12.101880 4.227247 12 6 0 -0.145204 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374617 7.097055 3.444432 16 6 0 -1.518757 7.871976 5.797058 17 6 0 -2.201516 7.295684 8.059295 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017361 4.743808 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089397 6.421214 10.051807 22 6 0 0.857897 5.858339 10.892275 23 6 0 2.035993 5.322360 10.351026 24 6 0 2.253846 5.357327 8.966502 25 6 0 1.297093 5.919463 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807272 0.734076 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021025 11.717448 5.999917 33 1 0 0.817814 12.487732 3.456411 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952914 4.122443 36 1 0 -2.739550 7.102785 8.976851 37 1 0 -0.985801 6.855615 10.483150 38 1 0 0.698115 5.838329 11.965388 39 1 0 3.166906 4.942161 8.552159 40 1 0 1.457188 5.942084 7.062406 41 1 0 1.969913 8.712421 2.474865 42 1 0 0.533515 10.963861 -0.886768 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972772 11.058203 4.869079 45 1 0 -0.281769 10.076402 6.174459 46 1 0 -0.494572 6.482808 3.647959 47 1 0 -2.270155 6.489644 3.598490 48 1 0 -1.344988 7.410124 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866806 5.493764 2.823404 0.000000 6 N 5.907174 5.167367 6.061640 3.048717 1.349074 7 N 7.601611 5.285949 5.338775 4.404490 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344011 9 N 9.345494 12.620228 13.034813 8.925613 10.063298 10 C 7.189296 5.813296 5.928077 3.984777 2.080283 11 C 6.561153 3.982411 5.028211 3.741044 1.345160 12 C 4.052708 3.007084 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744768 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505573 12.144593 7.892482 9.066154 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665372 10.768239 6.001728 6.949243 22 C 6.075625 9.886385 11.546416 6.880402 7.850999 23 C 6.760273 10.151400 11.120801 6.682553 7.904201 24 C 6.290454 9.249930 9.830223 5.534749 7.064541 25 C 4.973134 7.935800 8.914519 4.405276 6.053740 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574697 28 C 7.601943 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980753 6.887600 6.546453 4.704043 3.122217 33 H 6.737328 3.365110 4.828213 4.230251 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427398 8.674018 11.298856 6.505021 7.192836 38 H 6.777672 10.747564 12.586817 7.899424 8.690919 39 H 7.115920 9.693859 9.668473 5.729892 7.404584 40 H 4.910860 7.321498 7.922396 3.570891 5.580732 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113812 2.312374 6.121510 3.364315 2.072953 45 H 3.469330 3.842015 6.736500 2.721302 2.045092 46 H 4.222534 4.647729 5.539688 2.600253 5.139531 47 H 3.519094 4.381247 6.627521 3.931325 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377213 0.000000 9 N 9.063867 11.132913 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222024 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465221 13 C 3.270288 4.339883 2.937315 9.935287 4.233388 14 C 4.596665 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980253 7.992145 2.304926 7.760410 7.300748 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133334 10.263321 6.471872 1.163200 8.976751 20 C 5.554457 7.784804 2.454832 5.389838 6.772980 21 C 6.440149 8.698784 3.724342 4.831487 7.622078 22 C 7.152793 9.406102 4.867706 3.508833 8.222303 23 C 7.085737 9.284319 5.075383 2.592364 8.052059 24 C 6.288161 8.430495 4.238761 3.509920 7.248373 25 C 5.472116 7.641839 2.858100 4.832864 6.568517 26 C 3.967341 4.235142 4.396090 11.257934 4.550650 27 C 4.298809 4.257277 5.160078 11.410079 4.602548 28 C 5.365828 4.786299 6.515091 12.719895 5.417921 29 C 6.066669 5.267328 7.187958 13.816411 6.113396 30 C 5.836933 5.245077 6.664132 13.699681 6.073658 31 C 4.857160 4.749571 5.331943 12.486020 5.343218 32 H 2.100370 2.150389 6.316527 9.512190 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226169 4.967926 1.880402 8.087026 4.335209 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843273 8.883934 3.348751 7.721524 8.153148 37 H 6.801996 9.024307 4.065722 5.637403 8.015126 38 H 7.972941 10.212835 5.828340 3.488893 9.013666 39 H 6.562239 8.578200 4.881149 3.491349 7.393072 40 H 5.092088 7.138202 2.510732 5.649224 6.155627 41 H 4.081893 4.318743 4.905997 10.595724 4.391002 42 H 7.004636 5.974126 8.264396 14.814771 6.922394 43 H 6.641728 5.939032 7.426099 14.617253 6.859180 44 H 3.260949 3.970292 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843783 2.960711 9.583036 6.568126 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030953 6.810603 4.158688 11.273443 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692567 18 C 6.611852 4.330139 4.227555 3.662337 4.346442 19 C 10.264084 8.881977 8.853048 8.890329 9.230020 20 C 7.309187 5.297182 5.226716 4.916640 5.465133 21 C 8.284072 6.321256 6.463226 6.130107 6.765055 22 C 9.153062 7.397250 7.524131 7.324428 7.873303 23 C 9.153326 7.595889 7.556897 7.515572 7.904609 24 C 8.280375 6.770120 6.534340 6.570257 6.832691 25 C 7.315903 5.579836 5.285411 5.210333 5.525038 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211041 4.366356 3.844355 4.425841 4.668439 31 C 3.562087 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685376 5.840863 4.953359 5.698310 37 H 8.525754 6.466307 6.754306 6.299343 7.053583 38 H 9.985291 8.252226 8.484240 8.258638 8.859307 39 H 8.535067 7.239691 6.881949 7.045993 7.166441 40 H 6.780956 5.113707 4.579143 4.582308 4.737385 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878647 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645332 9.045846 31 C 4.513290 6.828554 6.574300 11.409047 7.713492 32 H 6.746702 7.906519 7.008223 8.765018 7.076466 33 H 5.678326 7.567050 7.153444 11.179730 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763070 8.638180 13.544644 9.826013 44 H 3.363226 5.083684 4.955437 9.800542 6.064515 45 H 2.555790 3.869163 3.483056 8.044730 4.413090 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703542 4.533563 4.422011 9.434066 5.597926 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952577 7.852904 6.652480 27 C 8.630679 9.525112 9.274491 8.063496 6.994390 28 C 10.016988 10.909599 10.633864 9.402272 8.360067 29 C 10.782022 11.775741 11.626898 10.449283 9.323768 30 C 10.267610 11.364502 11.379545 10.294633 9.076259 31 C 8.911621 10.035000 10.112534 9.078762 7.825614 32 H 7.833484 8.262548 7.985590 7.237036 6.752403 33 H 9.006937 9.962054 10.018095 9.125018 8.078423 34 H 5.034715 5.924448 5.771270 4.663889 3.474746 35 H 6.797649 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312908 6.347461 42 H 11.860695 12.842018 12.663806 11.466459 10.364412 43 H 11.002201 12.151957 12.249964 11.210274 9.958384 44 H 7.010184 8.165097 8.485535 7.726572 6.498082 45 H 5.332094 6.430293 6.739187 6.041069 4.859692 46 H 6.416949 7.395894 7.258203 6.091585 4.864239 47 H 6.812172 7.961316 8.093343 7.110856 5.799151 48 H 7.819360 8.911868 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426510 6.208420 6.996526 7.068751 33 H 3.021513 3.488305 3.856529 3.849268 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273022 9.075968 10.449142 11.099922 10.460585 38 H 9.977486 10.544073 11.929460 12.766778 12.311228 39 H 8.079417 8.103781 9.386950 10.526619 10.514700 40 H 5.843042 6.072496 7.416216 8.426707 8.268107 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107763 5.412154 46 H 3.330318 3.686166 4.787798 5.493333 5.259848 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962748 4.917603 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827504 8.709915 8.492805 5.178801 5.218629 37 H 9.080960 8.294885 9.184162 5.563705 6.814664 38 H 10.967065 9.010695 10.799610 6.946756 8.936828 39 H 9.377411 7.290266 9.403218 4.963143 8.061236 40 H 7.075570 6.407572 7.500500 2.706071 5.604042 41 H 3.371138 5.065890 4.067400 3.174849 4.530690 42 H 3.392059 7.756098 4.611531 6.933902 6.070354 43 H 2.137623 7.874463 3.951331 6.553312 4.571485 44 H 2.793323 5.162500 2.691725 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261333 7.302313 6.149646 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766873 5.619701 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735938 9.997395 7.251286 5.383604 42 H 11.086561 12.184459 13.837489 11.501694 9.447793 43 H 9.711804 11.111823 13.067879 11.482252 9.190498 44 H 5.969977 7.012825 8.966413 8.252756 6.073719 45 H 4.768278 5.425306 7.242672 6.626254 4.572199 46 H 5.815616 6.862954 8.427188 6.311196 3.969912 47 H 5.433511 7.012991 8.901676 7.516327 5.117775 48 H 6.732511 8.112566 9.909021 8.020441 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504917 0.000000 45 H 4.540652 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562377 5.190804 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949254393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405311486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000017 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2625 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000296 -0.000003131 -0.000002013 2 9 -0.000000487 -0.000001493 -0.000000907 3 9 0.000002267 0.000002948 0.000001403 4 8 0.000000650 0.000000842 0.000000383 5 7 -0.000002027 0.000000723 0.000001009 6 7 -0.000002393 0.000001515 0.000001484 7 7 -0.000002857 0.000002362 0.000002171 8 7 0.000000381 -0.000000955 -0.000000713 9 7 0.000000048 0.000001682 0.000001155 10 6 -0.000002760 0.000002245 0.000002199 11 6 -0.000002510 0.000001148 0.000001354 12 6 -0.000001396 -0.000000289 0.000000122 13 6 0.000000097 -0.000000115 -0.000000114 14 6 0.000000837 -0.000001246 -0.000001042 15 6 0.000002371 -0.000001099 -0.000001285 16 6 0.000000441 -0.000001743 -0.000001143 17 6 -0.000000363 -0.000002755 -0.000001702 18 6 0.000000028 -0.000001545 -0.000001030 19 6 -0.000000124 0.000001249 0.000000652 20 6 -0.000000036 -0.000000825 -0.000000604 21 6 -0.000000787 -0.000001330 -0.000000665 22 6 -0.000000764 -0.000000671 -0.000000258 23 6 0.000000082 0.000000429 0.000000357 24 6 0.000000741 0.000000963 0.000000515 25 6 0.000000732 0.000000316 0.000000020 26 6 0.000000615 0.000000282 0.000000042 27 6 0.000001216 0.000001452 0.000000702 28 6 0.000001573 0.000001850 0.000000834 29 6 0.000001247 0.000001126 0.000000451 30 6 0.000000511 -0.000000004 -0.000000100 31 6 0.000000251 -0.000000413 -0.000000339 32 1 -0.000003070 0.000003104 0.000002770 33 1 -0.000002292 0.000000842 0.000001086 34 1 0.000000554 0.000000494 0.000000150 35 1 0.000000408 -0.000001982 -0.000001379 36 1 -0.000000805 -0.000003387 -0.000002035 37 1 -0.000001430 -0.000002196 -0.000001093 38 1 -0.000001395 -0.000001022 -0.000000351 39 1 0.000001345 0.000001857 0.000000882 40 1 0.000001338 0.000000655 0.000000137 41 1 0.000001540 0.000002036 0.000000973 42 1 0.000001504 0.000001471 0.000000605 43 1 0.000000240 -0.000000601 -0.000000455 44 1 -0.000001852 -0.000001037 -0.000000195 45 1 -0.000001750 -0.000000680 -0.000000059 46 1 0.000002818 -0.000000347 -0.000000887 47 1 0.000002840 -0.000001887 -0.000001903 48 1 0.000002719 -0.000000839 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000028 Search for a local minimum. Step number 150 out of a maximum of 270 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 150 DE= 1.68D-11 DEPred=-4.98D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.61987364D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001445 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05278 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66867 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.245508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980904 6.702272 2 9 0 -2.021070 10.794857 2.824872 3 9 0 2.455992 9.486236 0.047728 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085116 11.153079 5.099839 6 7 0 2.101568 10.866822 5.939413 7 7 0 2.715618 12.471315 4.466376 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815388 4.272247 11.916712 10 6 0 3.051870 11.684255 5.520920 11 6 0 1.469583 12.101875 4.227242 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200851 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374621 7.097060 3.444434 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201517 7.295683 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743809 11.213991 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089409 6.421189 10.051806 22 6 0 0.857885 5.858315 10.892274 23 6 0 2.035993 5.322361 10.351028 24 6 0 2.253858 5.357354 8.966507 25 6 0 1.297105 5.919489 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343966 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021030 11.717444 5.999916 33 1 0 0.817825 12.487726 3.456404 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952920 4.122447 36 1 0 -2.739552 7.102783 8.976850 37 1 0 -0.985824 6.855569 10.483149 38 1 0 0.698093 5.838284 11.965385 39 1 0 3.166929 4.942207 8.552165 40 1 0 1.457210 5.942127 7.062412 41 1 0 1.969908 8.712415 2.474862 42 1 0 0.533510 10.963853 -0.886773 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972768 11.058208 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494575 6.482813 3.647959 47 1 0 -2.270159 6.489649 3.598495 48 1 0 -1.344995 7.410128 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411585 3.866807 5.493768 2.823403 0.000000 6 N 5.907177 5.167368 6.061649 3.048718 1.349074 7 N 7.601616 5.285950 5.338778 4.404485 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034815 8.925616 10.063299 10 C 7.189300 5.813297 5.928084 3.984775 2.080283 11 C 6.561158 3.982412 5.028211 3.741038 1.345160 12 C 4.052713 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744765 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944304 5.868547 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144594 7.892484 9.066155 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701045 8.665383 10.768248 6.001738 6.949264 22 C 6.075625 9.886395 11.546425 6.880412 7.851017 23 C 6.760274 10.151403 11.120802 6.682556 7.904203 24 C 6.290455 9.249926 9.830215 5.534743 7.064525 25 C 4.973136 7.935795 8.914510 4.405268 6.053722 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980756 6.887601 6.546463 4.704041 3.122217 33 H 6.737335 3.365110 4.828209 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602064 6.005778 6.787061 37 H 4.427397 8.674037 11.298872 6.505038 7.192872 38 H 6.777671 10.747578 12.586831 7.899437 8.690947 39 H 7.115922 9.693850 9.668458 5.729879 7.404555 40 H 4.910864 7.321487 7.922377 3.570870 5.580696 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014948 43 H 7.364749 2.559586 4.513732 5.765777 5.374237 44 H 4.113817 2.312376 6.121514 3.364315 2.072954 45 H 3.469335 3.842016 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539681 2.600253 5.139530 47 H 3.519089 4.381250 6.627517 3.931325 5.937969 48 H 4.645651 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063867 11.132912 7.617552 0.000000 10 C 1.321517 1.358158 5.693465 9.819724 0.000000 11 C 2.203699 1.321466 5.613854 11.222024 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157553 10.329339 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980257 7.992150 2.304925 7.760410 7.300752 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133334 10.263319 6.471873 1.163200 8.976750 20 C 5.554458 7.784805 2.454832 5.389838 6.772981 21 C 6.440171 8.698806 3.724345 4.831487 7.622101 22 C 7.152812 9.406121 4.867708 3.508833 8.222323 23 C 7.085738 9.284318 5.075384 2.592364 8.052058 24 C 6.288142 8.430472 4.238760 3.509921 7.248349 25 C 5.472094 7.641815 2.858098 4.832864 6.568492 26 C 3.967345 4.235141 4.396091 11.257937 4.550652 27 C 4.298815 4.257278 5.160077 11.410081 4.602552 28 C 5.365836 4.786302 6.515090 12.719897 5.417927 29 C 6.066676 5.267332 7.187959 13.816414 6.113402 30 C 5.836938 5.245080 6.664133 13.699684 6.073663 31 C 4.857164 4.749572 5.331944 12.486022 5.343221 32 H 2.100370 2.150389 6.316525 9.512187 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226169 4.967921 1.880403 8.087029 4.335206 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843278 8.883940 3.348751 7.721526 8.153153 37 H 6.802034 9.024347 4.065727 5.637402 8.015166 38 H 7.972971 10.212867 5.828343 3.488893 9.013699 39 H 6.562204 8.578160 4.881147 3.491350 7.393030 40 H 5.092046 7.138157 2.510728 5.649224 6.155580 41 H 4.081901 4.318743 4.905996 10.595726 4.391006 42 H 7.004643 5.974130 8.264396 14.814774 6.922401 43 H 6.641732 5.939035 7.426100 14.617255 6.859184 44 H 3.260948 3.970294 4.054737 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586614 6.843779 2.960713 9.583040 6.568124 47 H 6.614493 7.835273 3.473846 10.542461 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159686 4.731840 4.781988 3.914749 4.692564 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264084 8.881979 8.853050 8.890330 9.230022 20 C 7.309188 5.297185 5.226718 4.916641 5.465133 21 C 8.284093 6.321273 6.463237 6.130111 6.765053 22 C 9.153080 7.397265 7.524141 7.324431 7.873302 23 C 9.153326 7.595891 7.556900 7.515573 7.904611 24 C 8.280356 6.770109 6.534334 6.570256 6.832695 25 C 7.315883 5.579824 5.285404 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344881 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078770 5.685381 5.840865 4.953358 5.698307 37 H 8.525791 6.466336 6.754324 6.299349 7.053579 38 H 9.985321 8.252247 8.484254 8.258642 8.859304 39 H 8.535033 7.239671 6.881937 7.045991 7.166448 40 H 6.780917 5.113680 4.579125 4.582304 4.737394 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092907 5.430977 6.189672 6.111661 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200384 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746701 7.906523 7.008224 8.765016 7.076465 33 H 5.678327 7.567057 7.153448 11.179730 8.001360 34 H 2.419864 4.139247 3.115774 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083689 4.955441 9.800543 6.064517 45 H 2.555791 3.869169 3.483060 8.044731 4.413092 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533557 4.422008 9.434065 5.597924 48 H 3.435153 5.727327 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852898 6.652473 27 C 8.630688 9.525121 9.274493 8.063489 6.994382 28 C 10.016998 10.909608 10.633866 9.402265 8.360058 29 C 10.782032 11.775750 11.626900 10.449276 9.323760 30 C 10.267621 11.364512 11.379548 10.294627 9.076252 31 C 8.911631 10.035009 10.112537 9.078757 7.825607 32 H 7.833507 8.262569 7.985588 7.237009 6.752376 33 H 9.006957 9.962071 10.018095 9.125001 8.078404 34 H 5.034725 5.924457 5.771273 4.663884 3.474738 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842028 12.663808 11.466453 10.364404 43 H 11.002212 12.151967 12.249967 11.210269 9.958378 44 H 7.010200 8.165111 8.485536 7.726562 6.498071 45 H 5.332113 6.430308 6.739189 6.041057 4.859678 46 H 6.416948 7.395894 7.258206 6.091592 4.864246 47 H 6.812164 7.961309 8.093343 7.110863 5.799158 48 H 7.819359 8.911869 8.890889 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208428 6.996533 7.068756 33 H 3.021509 3.488300 3.856525 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271936 8.291476 9.588156 10.018418 9.197712 37 H 8.273039 9.075984 10.449159 11.099940 10.460603 38 H 9.977500 10.544087 11.929474 12.766792 12.311243 39 H 8.079405 8.103767 9.386936 10.526606 10.514688 40 H 5.843025 6.072478 7.416199 8.426691 8.268092 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962746 4.917598 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709920 8.492813 5.178803 5.218628 37 H 9.080978 8.294925 9.184198 5.563720 6.814671 38 H 10.967080 9.010730 10.799638 6.946769 8.936832 39 H 9.377400 7.290219 9.403187 4.963132 8.061232 40 H 7.075556 6.407523 7.500465 2.706050 5.604038 41 H 3.371138 5.065896 4.067394 3.174848 4.530688 42 H 3.392059 7.756106 4.611530 6.933902 6.070354 43 H 2.137623 7.874468 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525005 6.747797 3.870363 2.518517 48 H 3.081857 7.766876 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735953 9.997408 7.251271 5.383583 42 H 11.086562 12.184477 13.837503 11.501680 9.447777 43 H 9.711806 11.111841 13.067894 11.482241 9.190485 44 H 5.969982 7.012852 8.966433 8.252737 6.073696 45 H 4.768285 5.425337 7.242694 6.626233 4.572171 46 H 5.815614 6.862950 8.427185 6.311205 3.969924 47 H 5.433504 7.012978 8.901665 7.516338 5.117790 48 H 6.732507 8.112564 9.909020 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947128766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403186001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1325 705. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000167 -0.000003188 -0.000002022 2 9 -0.000000460 -0.000001533 -0.000000857 3 9 0.000002235 0.000002963 0.000001419 4 8 0.000000663 0.000000794 0.000000362 5 7 -0.000002114 0.000000692 0.000000927 6 7 -0.000002257 0.000001377 0.000001469 7 7 -0.000002870 0.000002193 0.000002170 8 7 0.000000489 -0.000000964 -0.000000750 9 7 -0.000000018 0.000001739 0.000001093 10 6 -0.000002817 0.000002462 0.000002202 11 6 -0.000002322 0.000001348 0.000001426 12 6 -0.000001518 -0.000000414 0.000000109 13 6 0.000000246 -0.000000099 -0.000000105 14 6 0.000000761 -0.000001323 -0.000001006 15 6 0.000002426 -0.000001052 -0.000001248 16 6 0.000000307 -0.000001615 -0.000001229 17 6 -0.000000494 -0.000002719 -0.000001693 18 6 -0.000000071 -0.000001517 -0.000001002 19 6 0.000000072 0.000001106 0.000000818 20 6 -0.000000015 -0.000000879 -0.000000483 21 6 -0.000000808 -0.000001282 -0.000000655 22 6 -0.000000766 -0.000000657 -0.000000252 23 6 -0.000000063 0.000000515 0.000000313 24 6 0.000000762 0.000000948 0.000000424 25 6 0.000000768 0.000000255 0.000000004 26 6 0.000000503 0.000000349 0.000000108 27 6 0.000001304 0.000001461 0.000000614 28 6 0.000001611 0.000001830 0.000000844 29 6 0.000001215 0.000001148 0.000000462 30 6 0.000000570 -0.000000015 -0.000000172 31 6 0.000000199 -0.000000390 -0.000000280 32 1 -0.000003109 0.000003098 0.000002747 33 1 -0.000002329 0.000000813 0.000001076 34 1 0.000000571 0.000000465 0.000000228 35 1 0.000000370 -0.000001961 -0.000001392 36 1 -0.000000738 -0.000003407 -0.000002056 37 1 -0.000001413 -0.000002155 -0.000001104 38 1 -0.000001375 -0.000001001 -0.000000337 39 1 0.000001350 0.000001821 0.000000885 40 1 0.000001321 0.000000652 0.000000088 41 1 0.000001543 0.000002033 0.000000973 42 1 0.000001501 0.000001469 0.000000619 43 1 0.000000242 -0.000000607 -0.000000453 44 1 -0.000001884 -0.000000996 -0.000000273 45 1 -0.000001773 -0.000000678 -0.000000011 46 1 0.000002802 -0.000000354 -0.000000896 47 1 0.000002828 -0.000001892 -0.000001907 48 1 0.000002721 -0.000000835 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000026 Search for a local minimum. Step number 151 out of a maximum of 270 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 151 DE= -5.91D-12 DEPred=-5.25D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.35132615D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001321 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.493620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980902 6.702271 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455999 9.486247 0.047733 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085112 11.153078 5.099840 6 7 0 2.101566 10.866819 5.939412 7 7 0 2.715609 12.471322 4.466381 8 7 0 -0.528668 7.361639 6.475026 9 7 0 3.815389 4.272248 11.916710 10 6 0 3.051865 11.684257 5.520922 11 6 0 1.469576 12.101879 4.227247 12 6 0 -0.145204 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387757 8.319436 4.369446 15 6 0 -1.374618 7.097056 3.444432 16 6 0 -1.518757 7.871976 5.797058 17 6 0 -2.201516 7.295683 8.059295 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017361 4.743809 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089398 6.421212 10.051807 22 6 0 0.857896 5.858338 10.892275 23 6 0 2.035993 5.322361 10.351027 24 6 0 2.253847 5.357330 8.966503 25 6 0 1.297094 5.919466 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807272 0.734075 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717447 5.999917 33 1 0 0.817815 12.487731 3.456411 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952915 4.122443 36 1 0 -2.739550 7.102783 8.976850 37 1 0 -0.985803 6.855611 10.483150 38 1 0 0.698114 5.838326 11.965388 39 1 0 3.166908 4.942166 8.552160 40 1 0 1.457190 5.942087 7.062406 41 1 0 1.969912 8.712420 2.474864 42 1 0 0.533515 10.963861 -0.886768 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972771 11.058203 4.869079 45 1 0 -0.281769 10.076402 6.174459 46 1 0 -0.494572 6.482809 3.647958 47 1 0 -2.270156 6.489645 3.598490 48 1 0 -1.344989 7.410124 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241342 4.794557 0.000000 5 N 5.411581 3.866806 5.493764 2.823404 0.000000 6 N 5.907175 5.167367 6.061640 3.048717 1.349074 7 N 7.601612 5.285949 5.338775 4.404490 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344011 9 N 9.345494 12.620228 13.034813 8.925613 10.063297 10 C 7.189297 5.813296 5.928077 3.984777 2.080283 11 C 6.561154 3.982412 5.028211 3.741044 1.345160 12 C 4.052709 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744767 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298883 9.522402 4.944302 5.868543 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505573 12.144592 7.892482 9.066153 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665372 10.768240 6.001728 6.949244 22 C 6.075625 9.886385 11.546417 6.880403 7.851000 23 C 6.760273 10.151400 11.120801 6.682553 7.904200 24 C 6.290454 9.249930 9.830222 5.534749 7.064539 25 C 4.973134 7.935800 8.914519 4.405276 6.053737 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629768 32 H 7.980754 6.887600 6.546454 4.704043 3.122217 33 H 6.737329 3.365110 4.828213 4.230251 2.133918 34 H 4.084737 4.770614 5.746292 0.978242 3.221678 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427398 8.674020 11.298857 6.505023 7.192839 38 H 6.777672 10.747565 12.586818 7.899425 8.690921 39 H 7.115920 9.693858 9.668471 5.729891 7.404580 40 H 4.910861 7.321497 7.922394 3.570889 5.580728 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113813 2.312374 6.121510 3.364315 2.072953 45 H 3.469331 3.842015 6.736500 2.721302 2.045092 46 H 4.222534 4.647729 5.539687 2.600253 5.139531 47 H 3.519093 4.381247 6.627521 3.931325 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063865 11.132912 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819723 0.000000 11 C 2.203699 1.321466 5.613855 11.222023 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270288 4.339883 2.937315 9.935287 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329338 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980253 7.992145 2.304926 7.760410 7.300749 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133333 10.263319 6.471872 1.163200 8.976750 20 C 5.554456 7.784804 2.454832 5.389838 6.772979 21 C 6.440150 8.698786 3.724342 4.831487 7.622080 22 C 7.152793 9.406102 4.867706 3.508833 8.222303 23 C 7.085736 9.284318 5.075384 2.592364 8.052058 24 C 6.288158 8.430492 4.238761 3.509920 7.248370 25 C 5.472113 7.641836 2.858100 4.832864 6.568514 26 C 3.967341 4.235142 4.396090 11.257934 4.550650 27 C 4.298809 4.257278 5.160078 11.410079 4.602548 28 C 5.365829 4.786299 6.515091 12.719895 5.417921 29 C 6.066670 5.267329 7.187958 13.816411 6.113396 30 C 5.836934 5.245078 6.664132 13.699681 6.073659 31 C 4.857161 4.749571 5.331943 12.486019 5.343218 32 H 2.100370 2.150389 6.316526 9.512188 1.081578 33 H 3.231201 2.149868 6.099334 12.167838 3.146228 34 H 3.226168 4.967925 1.880402 8.087026 4.335208 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843274 8.883935 3.348751 7.721524 8.153149 37 H 6.801999 9.024310 4.065722 5.637403 8.015129 38 H 7.972943 10.212836 5.828341 3.488893 9.013668 39 H 6.562235 8.578196 4.881149 3.491349 7.393067 40 H 5.092084 7.138198 2.510732 5.649224 6.155622 41 H 4.081894 4.318743 4.905997 10.595724 4.391002 42 H 7.004637 5.974127 8.264396 14.814771 6.922395 43 H 6.641729 5.939032 7.426099 14.617252 6.859181 44 H 3.260949 3.970292 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742487 9.135007 3.758381 46 H 5.586612 6.843783 2.960712 9.583037 6.568126 47 H 6.614493 7.835276 3.473847 10.542461 7.681383 48 H 6.030953 6.810603 4.158688 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781986 3.914749 4.692566 18 C 6.611852 4.330139 4.227555 3.662337 4.346442 19 C 10.264083 8.881976 8.853047 8.890329 9.230020 20 C 7.309186 5.297182 5.226716 4.916640 5.465133 21 C 8.284073 6.321257 6.463227 6.130107 6.765055 22 C 9.153062 7.397251 7.524132 7.324429 7.873304 23 C 9.153325 7.595888 7.556897 7.515572 7.904610 24 C 8.280372 6.770119 6.534339 6.570257 6.832692 25 C 7.315901 5.579835 5.285410 5.210333 5.525039 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668439 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685377 5.840863 4.953359 5.698309 37 H 8.525757 6.466309 6.754308 6.299343 7.053583 38 H 9.985293 8.252227 8.484241 8.258638 8.859307 39 H 8.535063 7.239689 6.881948 7.045993 7.166442 40 H 6.780952 5.113704 4.579141 4.582308 4.737386 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111664 43 H 4.878647 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148158 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312502 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976720 8.525326 12.815134 9.497481 30 C 5.864281 8.200382 7.933935 12.645332 9.045846 31 C 4.513291 6.828554 6.574300 11.409047 7.713492 32 H 6.746702 7.906520 7.008223 8.765017 7.076465 33 H 5.678327 7.567051 7.153445 11.179729 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882342 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544644 9.826013 44 H 3.363226 5.083685 4.955438 9.800541 6.064515 45 H 2.555790 3.869164 3.483056 8.044729 4.413089 46 H 2.756332 4.799407 4.170784 8.520717 5.052547 47 H 2.703542 4.533562 4.422011 9.434066 5.597927 48 H 3.435153 5.727329 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969643 9.001898 8.952577 7.852903 6.652480 27 C 8.630680 9.525112 9.274491 8.063495 6.994390 28 C 10.016989 10.909600 10.633864 9.402272 8.360066 29 C 10.782023 11.775741 11.626898 10.449282 9.323767 30 C 10.267611 11.364502 11.379545 10.294632 9.076258 31 C 8.911621 10.035000 10.112534 9.078762 7.825613 32 H 7.833485 8.262549 7.985589 7.237032 6.752400 33 H 9.006938 9.962055 10.018094 9.125016 8.078421 34 H 5.034715 5.924449 5.771270 4.663888 3.474745 35 H 6.797649 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261352 5.278644 5.289682 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957408 8.575010 7.312907 6.347460 42 H 11.860696 12.842019 12.663806 11.466459 10.364411 43 H 11.002202 12.151958 12.249964 11.210273 9.958383 44 H 7.010186 8.165098 8.485534 7.726571 6.498081 45 H 5.332095 6.430294 6.739187 6.041067 4.859690 46 H 6.416949 7.395895 7.258204 6.091587 4.864241 47 H 6.812172 7.961316 8.093344 7.110858 5.799152 48 H 7.819360 8.911869 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426510 6.208420 6.996526 7.068751 33 H 3.021513 3.488305 3.856529 3.849268 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273023 9.075969 10.449144 11.099923 10.460586 38 H 9.977487 10.544074 11.929461 12.766779 12.311229 39 H 8.079416 8.103780 9.386948 10.526618 10.514699 40 H 5.843040 6.072495 7.416215 8.426706 8.268105 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107764 5.412154 46 H 3.330318 3.686166 4.787798 5.493333 5.259847 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967859 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962747 4.917602 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827505 8.709916 8.492806 5.178801 5.218629 37 H 9.080961 8.294887 9.184164 5.563706 6.814665 38 H 10.967066 9.010697 10.799612 6.946757 8.936828 39 H 9.377410 7.290260 9.403215 4.963142 8.061236 40 H 7.075569 6.407567 7.500497 2.706069 5.604042 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756098 4.611531 6.933902 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691724 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261332 7.302313 6.149646 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766873 5.619701 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735939 9.997396 7.251285 5.383602 42 H 11.086561 12.184461 13.837490 11.501693 9.447791 43 H 9.711804 11.111824 13.067880 11.482251 9.190497 44 H 5.969978 7.012827 8.966414 8.252754 6.073717 45 H 4.768280 5.425308 7.242673 6.626252 4.572197 46 H 5.815615 6.862954 8.427188 6.311197 3.969913 47 H 5.433510 7.012990 8.901675 7.516329 5.117777 48 H 6.732510 8.112566 9.909021 8.020442 5.636346 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504917 0.000000 45 H 4.540652 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949207247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405264356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000017 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2844 875. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000314 -0.000003125 -0.000002014 2 9 -0.000000489 -0.000001492 -0.000000904 3 9 0.000002270 0.000002947 0.000001401 4 8 0.000000650 0.000000839 0.000000390 5 7 -0.000002017 0.000000728 0.000001013 6 7 -0.000002399 0.000001514 0.000001478 7 7 -0.000002849 0.000002366 0.000002164 8 7 0.000000364 -0.000000960 -0.000000685 9 7 0.000000010 0.000001705 0.000001121 10 6 -0.000002760 0.000002244 0.000002207 11 6 -0.000002525 0.000001142 0.000001354 12 6 -0.000001393 -0.000000286 0.000000121 13 6 0.000000095 -0.000000116 -0.000000115 14 6 0.000000835 -0.000001242 -0.000001049 15 6 0.000002371 -0.000001096 -0.000001285 16 6 0.000000463 -0.000001749 -0.000001143 17 6 -0.000000341 -0.000002762 -0.000001697 18 6 0.000000049 -0.000001547 -0.000001041 19 6 0.000000086 0.000001124 0.000000838 20 6 -0.000000043 -0.000000825 -0.000000601 21 6 -0.000000796 -0.000001317 -0.000000726 22 6 -0.000000888 -0.000000612 -0.000000213 23 6 0.000000005 0.000000474 0.000000288 24 6 0.000000750 0.000000973 0.000000371 25 6 0.000000677 0.000000342 0.000000023 26 6 0.000000614 0.000000281 0.000000043 27 6 0.000001217 0.000001452 0.000000701 28 6 0.000001569 0.000001851 0.000000837 29 6 0.000001249 0.000001126 0.000000448 30 6 0.000000508 -0.000000003 -0.000000099 31 6 0.000000253 -0.000000415 -0.000000341 32 1 -0.000003069 0.000003104 0.000002770 33 1 -0.000002289 0.000000844 0.000001087 34 1 0.000000555 0.000000494 0.000000145 35 1 0.000000406 -0.000001981 -0.000001380 36 1 -0.000000805 -0.000003387 -0.000002039 37 1 -0.000001417 -0.000002201 -0.000001087 38 1 -0.000001378 -0.000001031 -0.000000322 39 1 0.000001373 0.000001838 0.000000892 40 1 0.000001346 0.000000648 0.000000149 41 1 0.000001541 0.000002036 0.000000972 42 1 0.000001505 0.000001471 0.000000605 43 1 0.000000239 -0.000000601 -0.000000454 44 1 -0.000001853 -0.000001038 -0.000000195 45 1 -0.000001751 -0.000000681 -0.000000060 46 1 0.000002819 -0.000000348 -0.000000887 47 1 0.000002840 -0.000001887 -0.000001903 48 1 0.000002720 -0.000000839 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 Search for a local minimum. Step number 152 out of a maximum of 270 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 152 DE= -1.68D-11 DEPred=-4.49D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.37535679D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001277 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.181289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980903 6.702272 2 9 0 -2.021070 10.794856 2.824872 3 9 0 2.455992 9.486236 0.047728 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085116 11.153079 5.099839 6 7 0 2.101568 10.866821 5.939413 7 7 0 2.715618 12.471315 4.466376 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815389 4.272248 11.916712 10 6 0 3.051870 11.684254 5.520920 11 6 0 1.469583 12.101875 4.227242 12 6 0 -0.145201 10.402455 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374621 7.097060 3.444434 16 6 0 -1.518756 7.871979 5.797060 17 6 0 -2.201517 7.295682 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743810 11.213991 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089409 6.421190 10.051806 22 6 0 0.857885 5.858316 10.892274 23 6 0 2.035993 5.322362 10.351028 24 6 0 2.253858 5.357353 8.966507 25 6 0 1.297105 5.919488 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343966 9.807265 0.734072 29 6 0 0.385397 10.606018 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021030 11.717443 5.999917 33 1 0 0.817825 12.487726 3.456404 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952920 4.122447 36 1 0 -2.739552 7.102782 8.976850 37 1 0 -0.985824 6.855571 10.483148 38 1 0 0.698093 5.838286 11.965386 39 1 0 3.166928 4.942206 8.552165 40 1 0 1.457210 5.942126 7.062412 41 1 0 1.969908 8.712415 2.474862 42 1 0 0.533510 10.963853 -0.886772 43 1 0 -1.539962 11.550724 0.427231 44 1 0 -0.972768 11.058208 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494576 6.482812 3.647959 47 1 0 -2.270159 6.489649 3.598495 48 1 0 -1.344995 7.410128 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411586 3.866807 5.493768 2.823403 0.000000 6 N 5.907177 5.167368 6.061648 3.048718 1.349074 7 N 7.601616 5.285950 5.338778 4.404486 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034815 8.925616 10.063298 10 C 7.189300 5.813297 5.928084 3.984775 2.080283 11 C 6.561159 3.982412 5.028211 3.741039 1.345160 12 C 4.052714 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744765 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944304 5.868547 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144594 7.892485 9.066154 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701045 8.665382 10.768247 6.001738 6.949263 22 C 6.075625 9.886394 11.546425 6.880412 7.851016 23 C 6.760274 10.151403 11.120802 6.682556 7.904202 24 C 6.290455 9.249926 9.830216 5.534743 7.064525 25 C 4.973136 7.935795 8.914511 4.405268 6.053722 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980756 6.887602 6.546463 4.704041 3.122217 33 H 6.737335 3.365110 4.828210 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787062 37 H 4.427397 8.674036 11.298871 6.505038 7.192870 38 H 6.777671 10.747578 12.586831 7.899437 8.690945 39 H 7.115922 9.693850 9.668458 5.729880 7.404555 40 H 4.910864 7.321487 7.922378 3.570870 5.580697 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014948 43 H 7.364750 2.559586 4.513732 5.765777 5.374237 44 H 4.113818 2.312376 6.121514 3.364315 2.072954 45 H 3.469336 3.842016 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539681 2.600253 5.139530 47 H 3.519088 4.381249 6.627517 3.931325 5.937969 48 H 4.645651 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063866 11.132911 7.617553 0.000000 10 C 1.321517 1.358158 5.693465 9.819722 0.000000 11 C 2.203699 1.321466 5.613854 11.222023 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157553 10.329340 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980257 7.992150 2.304925 7.760410 7.300753 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133334 10.263318 6.471873 1.163200 8.976749 20 C 5.554458 7.784804 2.454832 5.389839 6.772980 21 C 6.440170 8.698805 3.724344 4.831487 7.622100 22 C 7.152810 9.406120 4.867708 3.508834 8.222321 23 C 7.085737 9.284317 5.075384 2.592364 8.052057 24 C 6.288141 8.430471 4.238760 3.509921 7.248349 25 C 5.472094 7.641815 2.858098 4.832865 6.568492 26 C 3.967345 4.235142 4.396091 11.257937 4.550652 27 C 4.298815 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786302 6.515090 12.719897 5.417927 29 C 6.066676 5.267332 7.187959 13.816414 6.113402 30 C 5.836938 5.245080 6.664132 13.699684 6.073663 31 C 4.857164 4.749572 5.331944 12.486022 5.343221 32 H 2.100370 2.150389 6.316524 9.512186 1.081578 33 H 3.231201 2.149868 6.099333 12.167838 3.146228 34 H 3.226168 4.967921 1.880403 8.087029 4.335206 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843278 8.883941 3.348751 7.721526 8.153154 37 H 6.802032 9.024345 4.065726 5.637402 8.015165 38 H 7.972970 10.212865 5.828343 3.488893 9.013697 39 H 6.562204 8.578160 4.881147 3.491350 7.393030 40 H 5.092047 7.138158 2.510728 5.649224 6.155581 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004643 5.974131 8.264396 14.814774 6.922401 43 H 6.641732 5.939035 7.426100 14.617255 6.859185 44 H 3.260948 3.970294 4.054736 10.892419 4.124868 45 H 2.521960 4.199696 2.742487 9.135008 3.758380 46 H 5.586614 6.843779 2.960713 9.583041 6.568124 47 H 6.614493 7.835274 3.473846 10.542462 7.681382 48 H 6.030956 6.810602 4.158690 11.273447 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159686 4.731841 4.781988 3.914749 4.692564 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264083 8.881978 8.853050 8.890330 9.230023 20 C 7.309188 5.297185 5.226718 4.916641 5.465133 21 C 8.284092 6.321272 6.463236 6.130110 6.765053 22 C 9.153079 7.397264 7.524140 7.324431 7.873302 23 C 9.153326 7.595890 7.556899 7.515573 7.904612 24 C 8.280355 6.770109 6.534334 6.570256 6.832696 25 C 7.315883 5.579824 5.285404 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690721 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366358 3.844356 4.425841 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344881 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078770 5.685381 5.840865 4.953358 5.698306 37 H 8.525790 6.466335 6.754323 6.299349 7.053579 38 H 9.985319 8.252246 8.484253 8.258642 8.859304 39 H 8.535033 7.239672 6.881938 7.045991 7.166448 40 H 6.780918 5.113681 4.579126 4.582304 4.737394 41 H 3.848324 3.800560 2.722160 3.875281 3.838662 42 H 5.322074 6.092906 5.430977 6.189672 6.111662 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200384 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746701 7.906523 7.008223 8.765015 7.076465 33 H 5.678327 7.567057 7.153448 11.179730 8.001360 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363228 5.083689 4.955441 9.800543 6.064517 45 H 2.555791 3.869169 3.483060 8.044731 4.413092 46 H 2.756332 4.799406 4.170784 8.520721 5.052548 47 H 2.703540 4.533557 4.422008 9.434066 5.597924 48 H 3.435153 5.727327 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852898 6.652473 27 C 8.630688 9.525120 9.274493 8.063489 6.994382 28 C 10.016997 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626900 10.449276 9.323761 30 C 10.267620 11.364511 11.379548 10.294628 9.076252 31 C 8.911631 10.035009 10.112537 9.078757 7.825608 32 H 7.833506 8.262567 7.985587 7.237009 6.752376 33 H 9.006956 9.962070 10.018095 9.125001 8.078405 34 H 5.034724 5.924457 5.771273 4.663884 3.474738 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842027 12.663808 11.466453 10.364404 43 H 11.002211 12.151966 12.249967 11.210269 9.958378 44 H 7.010200 8.165110 8.485536 7.726562 6.498071 45 H 5.332112 6.430307 6.739188 6.041057 4.859678 46 H 6.416948 7.395894 7.258207 6.091592 4.864247 47 H 6.812164 7.961310 8.093344 7.110863 5.799158 48 H 7.819359 8.911869 8.890890 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208427 6.996533 7.068756 33 H 3.021509 3.488300 3.856526 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271936 8.291476 9.588156 10.018418 9.197712 37 H 8.273039 9.075984 10.449158 11.099939 10.460602 38 H 9.977499 10.544086 11.929474 12.766792 12.311242 39 H 8.079406 8.103768 9.386936 10.526607 10.514689 40 H 5.843026 6.072479 7.416199 8.426692 8.268093 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435864 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962745 4.917598 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709920 8.492813 5.178803 5.218628 37 H 9.080977 8.294923 9.184196 5.563720 6.814670 38 H 10.967079 9.010728 10.799637 6.946768 8.936832 39 H 9.377400 7.290219 9.403188 4.963132 8.061233 40 H 7.075557 6.407524 7.500466 2.706051 5.604038 41 H 3.371138 5.065896 4.067394 3.174848 4.530688 42 H 3.392059 7.756106 4.611530 6.933902 6.070354 43 H 2.137623 7.874468 3.951332 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149641 2.621645 3.063677 47 H 4.435081 8.525005 6.747797 3.870364 2.518517 48 H 3.081857 7.766875 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735953 9.997408 7.251272 5.383584 42 H 11.086562 12.184476 13.837503 11.501681 9.447777 43 H 9.711806 11.111840 13.067893 11.482241 9.190486 44 H 5.969983 7.012851 8.966432 8.252737 6.073696 45 H 4.768285 5.425336 7.242693 6.626233 4.572172 46 H 5.815614 6.862951 8.427186 6.311206 3.969924 47 H 5.433504 7.012979 8.901666 7.516338 5.117791 48 H 6.732507 8.112564 9.909020 8.020447 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759627 4.397999 47 H 4.917460 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947084896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403142130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000015 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2580 2506. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2947 2739. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000188 -0.000003179 -0.000002017 2 9 -0.000000471 -0.000001530 -0.000000855 3 9 0.000002242 0.000002962 0.000001416 4 8 0.000000656 0.000000793 0.000000381 5 7 -0.000002095 0.000000683 0.000000959 6 7 -0.000002290 0.000001393 0.000001439 7 7 -0.000002845 0.000002220 0.000002167 8 7 0.000000466 -0.000000954 -0.000000769 9 7 0.000000011 0.000001720 0.000001118 10 6 -0.000002812 0.000002442 0.000002213 11 6 -0.000002360 0.000001315 0.000001427 12 6 -0.000001496 -0.000000397 0.000000113 13 6 0.000000227 -0.000000106 -0.000000111 14 6 0.000000766 -0.000001308 -0.000001013 15 6 0.000002421 -0.000001055 -0.000001251 16 6 0.000000351 -0.000001639 -0.000001221 17 6 -0.000000510 -0.000002720 -0.000001675 18 6 -0.000000056 -0.000001509 -0.000001034 19 6 -0.000000106 0.000001213 0.000000664 20 6 -0.000000009 -0.000000882 -0.000000481 21 6 -0.000000793 -0.000001292 -0.000000626 22 6 -0.000000662 -0.000000704 -0.000000280 23 6 -0.000000010 0.000000485 0.000000347 24 6 0.000000755 0.000000934 0.000000549 25 6 0.000000791 0.000000244 0.000000013 26 6 0.000000511 0.000000342 0.000000103 27 6 0.000001290 0.000001464 0.000000625 28 6 0.000001603 0.000001835 0.000000845 29 6 0.000001220 0.000001146 0.000000461 30 6 0.000000562 -0.000000014 -0.000000164 31 6 0.000000223 -0.000000400 -0.000000292 32 1 -0.000003105 0.000003100 0.000002747 33 1 -0.000002327 0.000000822 0.000001073 34 1 0.000000577 0.000000470 0.000000211 35 1 0.000000372 -0.000001965 -0.000001391 36 1 -0.000000744 -0.000003405 -0.000002052 37 1 -0.000001414 -0.000002143 -0.000001102 38 1 -0.000001376 -0.000000986 -0.000000357 39 1 0.000001323 0.000001822 0.000000884 40 1 0.000001315 0.000000643 0.000000084 41 1 0.000001544 0.000002033 0.000000972 42 1 0.000001502 0.000001470 0.000000618 43 1 0.000000241 -0.000000606 -0.000000454 44 1 -0.000001883 -0.000000999 -0.000000267 45 1 -0.000001773 -0.000000678 -0.000000022 46 1 0.000002803 -0.000000354 -0.000000896 47 1 0.000002830 -0.000001891 -0.000001908 48 1 0.000002721 -0.000000836 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 Search for a local minimum. Step number 153 out of a maximum of 270 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 153 DE= 3.23D-11 DEPred=-4.18D-12 R=-7.72D+00 Trust test=-7.72D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.78008267D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001967 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.565198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980902 6.702270 2 9 0 -2.021073 10.794848 2.824871 3 9 0 2.456003 9.486253 0.047736 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085110 11.153077 5.099841 6 7 0 2.101564 10.866818 5.939412 7 7 0 2.715606 12.471324 4.466385 8 7 0 -0.528668 7.361636 6.475024 9 7 0 3.815389 4.272248 11.916709 10 6 0 3.051862 11.684258 5.520923 11 6 0 1.469572 12.101881 4.227251 12 6 0 -0.145205 10.402450 5.142133 13 6 0 -0.085433 9.167044 4.200851 14 6 0 -1.387757 8.319434 4.369445 15 6 0 -1.374616 7.097054 3.444430 16 6 0 -1.518757 7.871974 5.797056 17 6 0 -2.201516 7.295684 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743809 11.213988 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089392 6.421224 10.051807 22 6 0 0.857902 5.858350 10.892275 23 6 0 2.035993 5.322361 10.351026 24 6 0 2.253841 5.357318 8.966501 25 6 0 1.297089 5.919453 8.134983 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328126 2.028193 28 6 0 1.343974 9.807275 0.734077 29 6 0 0.385402 10.606026 0.126390 30 6 0 -0.757883 10.929728 0.851250 31 6 0 -0.900402 10.449181 2.143917 32 1 0 4.021023 11.717448 5.999919 33 1 0 0.817811 12.487734 3.456416 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243732 8.952912 4.122442 36 1 0 -2.739549 7.102784 8.976850 37 1 0 -0.985792 6.855633 10.483151 38 1 0 0.698125 5.838347 11.965389 39 1 0 3.166898 4.942144 8.552157 40 1 0 1.457180 5.942066 7.062403 41 1 0 1.969915 8.712423 2.474866 42 1 0 0.533517 10.963865 -0.886766 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972773 11.058201 4.869079 45 1 0 -0.281771 10.076400 6.174459 46 1 0 -0.494571 6.482807 3.647958 47 1 0 -2.270154 6.489643 3.598487 48 1 0 -1.344986 7.410123 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866807 5.493762 2.823404 0.000000 6 N 5.907172 5.167367 6.061636 3.048716 1.349074 7 N 7.601609 5.285950 5.338774 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344011 9 N 9.345494 12.620227 13.034812 8.925612 10.063295 10 C 7.189294 5.813297 5.928074 3.984777 2.080283 11 C 6.561151 3.982413 5.028210 3.741046 1.345160 12 C 4.052707 3.007085 5.792977 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744769 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298881 9.522402 4.944301 5.868540 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505572 12.144591 7.892481 9.066151 20 C 3.980358 7.582250 9.429883 4.688935 5.977459 21 C 4.701046 8.665367 10.768235 6.001723 6.949234 22 C 6.075625 9.886381 11.546413 6.880398 7.850990 23 C 6.760273 10.151399 11.120800 6.682552 7.904199 24 C 6.290453 9.249932 9.830226 5.534752 7.064546 25 C 4.973134 7.935803 8.914523 4.405280 6.053745 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575816 29 C 7.846447 3.620577 2.355305 4.944935 5.052136 30 C 6.923782 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980752 6.887601 6.546450 4.704043 3.122217 33 H 6.737326 3.365111 4.828215 4.230254 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221678 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210714 10.602064 6.005775 6.787053 37 H 4.427398 8.674011 11.298849 6.505014 7.192821 38 H 6.777672 10.747559 12.586811 7.899418 8.690907 39 H 7.115919 9.693864 9.668478 5.729898 7.404594 40 H 4.910859 7.321504 7.922403 3.570899 5.580745 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113811 2.312374 6.121509 3.364315 2.072953 45 H 3.469328 3.842015 6.736499 2.721303 2.045092 46 H 4.222535 4.647728 5.539691 2.600253 5.139531 47 H 3.519096 4.381246 6.627524 3.931325 5.937969 48 H 4.645655 3.477942 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063864 11.132911 7.617551 0.000000 10 C 1.321517 1.358158 5.693466 9.819722 0.000000 11 C 2.203699 1.321466 5.613855 11.222022 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233388 14 C 4.596664 5.838251 2.467565 10.020661 5.688423 15 C 5.702621 6.830600 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980250 7.992142 2.304926 7.760409 7.300746 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133331 10.263318 6.471872 1.163200 8.976748 20 C 5.554454 7.784802 2.454832 5.389838 6.772978 21 C 6.440139 8.698774 3.724341 4.831487 7.622067 22 C 7.152783 9.406092 4.867705 3.508833 8.222292 23 C 7.085734 9.284317 5.075383 2.592364 8.052056 24 C 6.288167 8.430501 4.238762 3.509920 7.248380 25 C 5.472123 7.641846 2.858101 4.832864 6.568524 26 C 3.967340 4.235143 4.396090 11.257933 4.550649 27 C 4.298806 4.257277 5.160078 11.410078 4.602546 28 C 5.365825 4.786299 6.515091 12.719893 5.417919 29 C 6.066667 5.267328 7.187958 13.816410 6.113394 30 C 5.836932 5.245077 6.664131 13.699680 6.073658 31 C 4.857160 4.749572 5.331942 12.486018 5.343218 32 H 2.100370 2.150389 6.316526 9.512187 1.081578 33 H 3.231201 2.149868 6.099334 12.167837 3.146228 34 H 3.226167 4.967927 1.880402 8.087025 4.335209 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843271 8.883931 3.348751 7.721523 8.153145 37 H 6.801980 9.024289 4.065720 5.637403 8.015109 38 H 7.972927 10.212819 5.828339 3.488893 9.013650 39 H 6.562250 8.578214 4.881150 3.491349 7.393085 40 H 5.092103 7.138218 2.510734 5.649224 6.155643 41 H 4.081890 4.318743 4.905997 10.595723 4.391000 42 H 7.004634 5.974125 8.264396 14.814770 6.922392 43 H 6.641728 5.939032 7.426099 14.617251 6.859180 44 H 3.260949 3.970291 4.054736 10.892417 4.124868 45 H 2.521963 4.199696 2.742487 9.135006 3.758381 46 H 5.586611 6.843785 2.960711 9.583036 6.568126 47 H 6.614492 7.835277 3.473847 10.542461 7.681383 48 H 6.030951 6.810604 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731833 4.781985 3.914749 4.692568 18 C 6.611850 4.330137 4.227554 3.662337 4.346442 19 C 10.264082 8.881975 8.853046 8.890328 9.230020 20 C 7.309185 5.297180 5.226715 4.916640 5.465133 21 C 8.284062 6.321249 6.463221 6.130106 6.765056 22 C 9.153053 7.397244 7.524127 7.324427 7.873304 23 C 9.153324 7.595887 7.556896 7.515571 7.904610 24 C 8.280380 6.770124 6.534342 6.570258 6.832690 25 C 7.315910 5.579841 5.285414 5.210334 5.525037 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181298 4.690718 3.804158 4.784550 4.699154 29 C 4.497785 5.047838 4.346676 5.135768 5.140033 30 C 4.211042 4.366356 3.844355 4.425841 4.668440 31 C 3.562088 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819477 34 H 4.344886 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685374 5.840862 4.953359 5.698311 37 H 8.525738 6.466295 6.754299 6.299340 7.053585 38 H 9.985278 8.252216 8.484235 8.258636 8.859308 39 H 8.535078 7.239699 6.881954 7.045995 7.166440 40 H 6.780970 5.113717 4.579150 4.582310 4.737383 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322072 6.092903 5.430977 6.189674 6.111666 43 H 4.878647 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217604 5.716910 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425979 7.312501 28 C 6.129794 8.516889 7.878090 11.758718 8.697226 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864281 8.200381 7.933934 12.645331 9.045845 31 C 4.513290 6.828553 6.574299 11.409046 7.713491 32 H 6.746702 7.906517 7.008221 8.765015 7.076463 33 H 5.678327 7.567048 7.153443 11.179729 8.001357 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655014 6.844924 42 H 7.644940 10.048282 9.605401 13.830648 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363226 5.083682 4.955436 9.800541 6.064514 45 H 2.555790 3.869161 3.483054 8.044728 4.413088 46 H 2.756332 4.799408 4.170784 8.520716 5.052547 47 H 2.703543 4.533565 4.422012 9.434066 5.597928 48 H 3.435154 5.727330 5.397952 10.191626 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969638 9.001894 8.952576 7.852907 6.652483 27 C 8.630675 9.525108 9.274490 8.063498 6.994394 28 C 10.016984 10.909595 10.633863 9.402275 8.360070 29 C 10.782018 11.775737 11.626897 10.449285 9.323771 30 C 10.267606 11.364498 11.379544 10.294635 9.076261 31 C 8.911616 10.034996 10.112533 9.078765 7.825616 32 H 7.833473 8.262537 7.985587 7.237043 6.752411 33 H 9.006928 9.962046 10.018093 9.125023 8.078429 34 H 5.034711 5.924445 5.771269 4.663891 3.474749 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179265 8.957404 8.575009 7.312911 6.347464 42 H 11.860691 12.842014 12.663805 11.466462 10.364415 43 H 11.002197 12.151953 12.249963 11.210276 9.958386 44 H 7.010178 8.165092 8.485533 7.726576 6.498087 45 H 5.332087 6.430287 6.739186 6.041073 4.859697 46 H 6.416951 7.395895 7.258203 6.091584 4.864238 47 H 6.812176 7.961319 8.093344 7.110855 5.799149 48 H 7.819360 8.911869 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426508 6.208417 6.996524 7.068750 33 H 3.021516 3.488307 3.856531 3.849270 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273015 9.075961 10.449136 11.099915 10.460578 38 H 9.977480 10.544067 11.929454 12.766772 12.311222 39 H 8.079422 8.103786 9.386955 10.526625 10.514705 40 H 5.843049 6.072504 7.416223 8.426714 8.268113 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749547 5.680973 6.004336 5.435865 48 H 2.665377 3.207379 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962747 4.917604 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709912 8.492803 5.178800 5.218629 37 H 9.080953 8.294866 9.184147 5.563698 6.814661 38 H 10.967060 9.010678 10.799597 6.946751 8.936826 39 H 9.377415 7.290280 9.403229 4.963148 8.061237 40 H 7.075576 6.407589 7.500514 2.706080 5.604044 41 H 3.371138 5.065888 4.067402 3.174849 4.530690 42 H 3.392059 7.756096 4.611532 6.933903 6.070355 43 H 2.137623 7.874463 3.951332 6.553312 4.571486 44 H 2.793323 5.162499 2.691723 3.639878 2.570029 45 H 4.094746 4.608421 3.796232 2.550678 3.053242 46 H 4.261333 7.302313 6.149649 2.621644 3.063677 47 H 4.435081 8.525006 6.747801 3.870364 2.518516 48 H 3.081858 7.766873 5.619704 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325013 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735931 9.997389 7.251292 5.383612 42 H 11.086561 12.184452 13.837483 11.501699 9.447799 43 H 9.711804 11.111816 13.067873 11.482257 9.190504 44 H 5.969976 7.012813 8.966404 8.252763 6.073729 45 H 4.768276 5.425293 7.242662 6.626262 4.572211 46 H 5.815617 6.862956 8.427189 6.311194 3.969908 47 H 5.433513 7.012997 8.901680 7.516324 5.117770 48 H 6.732512 8.112567 9.909022 8.020439 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524347 6.457597 6.095054 4.759627 4.398000 47 H 4.917465 6.927968 6.017023 4.916231 4.842946 48 H 3.562378 5.190806 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950243228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406300295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3495. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000003133 -0.000001985 2 9 -0.000000498 -0.000001487 -0.000000900 3 9 0.000002274 0.000002942 0.000001406 4 8 0.000000682 0.000000837 0.000000401 5 7 -0.000002120 0.000000775 0.000000996 6 7 -0.000002319 0.000001481 0.000001595 7 7 -0.000002923 0.000002319 0.000002237 8 7 0.000000418 -0.000000955 -0.000000752 9 7 0.000000038 0.000001684 0.000001147 10 6 -0.000002732 0.000002294 0.000002100 11 6 -0.000002416 0.000001174 0.000001273 12 6 -0.000001408 -0.000000296 0.000000101 13 6 0.000000029 -0.000000157 -0.000000099 14 6 0.000000870 -0.000001210 -0.000001052 15 6 0.000002348 -0.000001103 -0.000001291 16 6 0.000000382 -0.000001732 -0.000001194 17 6 -0.000000335 -0.000002752 -0.000001732 18 6 -0.000000024 -0.000001576 -0.000000885 19 6 0.000000019 0.000001170 0.000000780 20 6 -0.000000045 -0.000000807 -0.000000635 21 6 -0.000000798 -0.000001328 -0.000000688 22 6 -0.000000890 -0.000000609 -0.000000222 23 6 0.000000063 0.000000438 0.000000322 24 6 0.000000756 0.000000963 0.000000412 25 6 0.000000694 0.000000347 0.000000008 26 6 0.000000629 0.000000260 0.000000042 27 6 0.000001242 0.000001437 0.000000689 28 6 0.000001536 0.000001879 0.000000818 29 6 0.000001268 0.000001109 0.000000457 30 6 0.000000514 -0.000000005 -0.000000095 31 6 0.000000222 -0.000000386 -0.000000383 32 1 -0.000003090 0.000003091 0.000002775 33 1 -0.000002287 0.000000844 0.000001106 34 1 0.000000556 0.000000493 0.000000130 35 1 0.000000416 -0.000001980 -0.000001378 36 1 -0.000000801 -0.000003376 -0.000002060 37 1 -0.000001412 -0.000002206 -0.000001090 38 1 -0.000001382 -0.000001024 -0.000000331 39 1 0.000001366 0.000001840 0.000000881 40 1 0.000001346 0.000000644 0.000000137 41 1 0.000001544 0.000002032 0.000000980 42 1 0.000001503 0.000001470 0.000000612 43 1 0.000000239 -0.000000603 -0.000000448 44 1 -0.000001862 -0.000001034 -0.000000179 45 1 -0.000001746 -0.000000695 -0.000000045 46 1 0.000002835 -0.000000352 -0.000000882 47 1 0.000002848 -0.000001880 -0.000001900 48 1 0.000002721 -0.000000837 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000028 Search for a local minimum. Step number 154 out of a maximum of 270 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 154 DE= 1.05D-11 DEPred=-9.57D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.45713903D-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= 2.67625264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001345 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 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0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.792567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980905 6.702272 2 9 0 -2.021071 10.794853 2.824871 3 9 0 2.455997 9.486242 0.047731 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085114 11.153079 5.099839 6 7 0 2.101566 10.866821 5.939412 7 7 0 2.715612 12.471320 4.466378 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815388 4.272245 11.916711 10 6 0 3.051867 11.684257 5.520920 11 6 0 1.469578 12.101878 4.227244 12 6 0 -0.145203 10.402454 5.142133 13 6 0 -0.085433 9.167046 4.200851 14 6 0 -1.387757 8.319438 4.369447 15 6 0 -1.374619 7.097057 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201516 7.295685 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743807 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421200 10.051807 22 6 0 0.857890 5.858325 10.892274 23 6 0 2.035993 5.322360 10.351027 24 6 0 2.253853 5.357341 8.966505 25 6 0 1.297100 5.919477 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606020 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021027 11.717447 5.999916 33 1 0 0.817819 12.487729 3.456407 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739551 7.102786 8.976851 37 1 0 -0.985814 6.855590 10.483150 38 1 0 0.698103 5.838304 11.965387 39 1 0 3.166918 4.942185 8.552162 40 1 0 1.457200 5.942107 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963856 -0.886771 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972770 11.058206 4.869080 45 1 0 -0.281767 10.076403 6.174459 46 1 0 -0.494573 6.482811 3.647959 47 1 0 -2.270157 6.489647 3.598493 48 1 0 -1.344992 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866807 5.493766 2.823403 0.000000 6 N 5.907175 5.167368 6.061643 3.048718 1.349074 7 N 7.601613 5.285949 5.338776 4.404488 2.190333 8 N 2.553900 5.228562 7.398127 2.731131 4.344012 9 N 9.345495 12.620231 13.034814 8.925615 10.063300 10 C 7.189297 5.813297 5.928079 3.984776 2.080283 11 C 6.561155 3.982411 5.028210 3.741041 1.345160 12 C 4.052710 3.007085 5.792979 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744767 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522402 4.944303 5.868544 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505576 12.144593 7.892484 9.066156 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701046 8.665379 10.768243 6.001734 6.949255 22 C 6.075625 9.886391 11.546421 6.880408 7.851009 23 C 6.760274 10.151403 11.120801 6.682555 7.904203 24 C 6.290455 9.249929 9.830219 5.534746 7.064533 25 C 4.973135 7.935798 8.914514 4.405272 6.053731 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645774 3.574699 28 C 7.601943 4.082922 1.345633 4.032274 4.575819 29 C 7.846448 3.620577 2.355305 4.944934 5.052139 30 C 6.923784 2.347130 3.613629 4.795718 4.636491 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980754 6.887601 6.546457 4.704042 3.122217 33 H 6.737330 3.365110 4.828211 4.230248 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264068 6.243010 3.360719 4.108190 36 H 2.451637 7.210717 10.602064 6.005777 6.787058 37 H 4.427397 8.674030 11.298865 6.505031 7.192856 38 H 6.777672 10.747573 12.586824 7.899431 8.690935 39 H 7.115921 9.693855 9.668464 5.729885 7.404569 40 H 4.910862 7.321493 7.922385 3.570880 5.580713 41 H 6.562427 4.515194 2.593464 2.246668 3.691908 42 H 8.885291 4.508963 2.598573 5.989637 6.014945 43 H 7.364749 2.559586 4.513732 5.765777 5.374235 44 H 4.113813 2.312376 6.121513 3.364315 2.072954 45 H 3.469332 3.842017 6.736500 2.721301 2.045092 46 H 4.222534 4.647729 5.539684 2.600253 5.139530 47 H 3.519092 4.381249 6.627520 3.931325 5.937969 48 H 4.645653 3.477942 4.927407 3.334116 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377213 0.000000 9 N 9.063869 11.132915 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819727 0.000000 11 C 2.203699 1.321466 5.613855 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270289 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980255 7.992147 2.304925 7.760410 7.300750 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133336 10.263321 6.471873 1.163200 8.976752 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440162 8.698797 3.724344 4.831487 7.622092 22 C 7.152804 9.406114 4.867707 3.508833 8.222315 23 C 7.085739 9.284320 5.075384 2.592364 8.052060 24 C 6.288152 8.430484 4.238761 3.509921 7.248362 25 C 5.472106 7.641827 2.858099 4.832865 6.568505 26 C 3.967343 4.235141 4.396091 11.257936 4.550651 27 C 4.298812 4.257277 5.160078 11.410080 4.602549 28 C 5.365832 4.786300 6.515091 12.719896 5.417923 29 C 6.066672 5.267330 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699683 6.073660 31 C 4.857162 4.749571 5.331944 12.486022 5.343219 32 H 2.100370 2.150389 6.316527 9.512191 1.081578 33 H 3.231201 2.149868 6.099334 12.167840 3.146228 34 H 3.226169 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843275 8.883937 3.348751 7.721525 8.153150 37 H 6.802018 9.024329 4.065725 5.637402 8.015149 38 H 7.972959 10.212854 5.828342 3.488893 9.013686 39 H 6.562222 8.578180 4.881148 3.491350 7.393051 40 H 5.092067 7.138179 2.510729 5.649224 6.155603 41 H 4.081897 4.318743 4.905996 10.595725 4.391004 42 H 7.004639 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054736 10.892420 4.124868 45 H 2.521961 4.199696 2.742488 9.135009 3.758380 46 H 5.586613 6.843781 2.960712 9.583038 6.568125 47 H 6.614493 7.835274 3.473845 10.542460 7.681382 48 H 6.030955 6.810603 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159682 4.731837 4.781987 3.914749 4.692565 18 C 6.611854 4.330141 4.227556 3.662338 4.346441 19 C 10.264085 8.881978 8.853049 8.890329 9.230021 20 C 7.309188 5.297184 5.226718 4.916641 5.465133 21 C 8.284084 6.321266 6.463232 6.130109 6.765053 22 C 9.153073 7.397258 7.524137 7.324430 7.873302 23 C 9.153327 7.595890 7.556899 7.515573 7.904610 24 C 8.280365 6.770115 6.534337 6.570257 6.832693 25 C 7.315893 5.579830 5.285407 5.210332 5.525041 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078766 5.685378 5.840864 4.953359 5.698308 37 H 8.525775 6.466323 6.754316 6.299346 7.053581 38 H 9.985308 8.252238 8.484248 8.258640 8.859305 39 H 8.535050 7.239681 6.881943 7.045992 7.166444 40 H 6.780936 5.113693 4.579134 4.582306 4.737390 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732448 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574302 11.409049 7.713494 32 H 6.746702 7.906521 7.008224 8.765019 7.076467 33 H 5.678327 7.567053 7.153446 11.179732 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215177 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544646 9.826014 44 H 3.363226 5.083685 4.955439 9.800543 6.064516 45 H 2.555791 3.869166 3.483058 8.044731 4.413091 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703541 4.533560 4.422009 9.434065 5.597924 48 H 3.435153 5.727328 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001903 8.952579 7.852901 6.652477 27 C 8.630684 9.525117 9.274492 8.063492 6.994386 28 C 10.016994 10.909604 10.633865 9.402268 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323764 30 C 10.267616 11.364508 11.379547 10.294630 9.076255 31 C 8.911627 10.035005 10.112537 9.078760 7.825611 32 H 7.833498 8.262561 7.985591 7.237023 6.752390 33 H 9.006949 9.962064 10.018096 9.125010 8.078413 34 H 5.034720 5.924454 5.771272 4.663886 3.474742 35 H 6.797650 8.063941 8.384046 7.524715 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957412 8.575010 7.312904 6.347456 42 H 11.860701 12.842023 12.663807 11.466456 10.364408 43 H 11.002208 12.151963 12.249966 11.210271 9.958381 44 H 7.010193 8.165105 8.485536 7.726567 6.498076 45 H 5.332105 6.430302 6.739188 6.041062 4.859684 46 H 6.416948 7.395894 7.258204 6.091589 4.864243 47 H 6.812167 7.961312 8.093343 7.110859 5.799154 48 H 7.819359 8.911868 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426512 6.208423 6.996528 7.068753 33 H 3.021511 3.488303 3.856527 3.849267 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197712 37 H 8.273032 9.075977 10.449152 11.099932 10.460596 38 H 9.977494 10.544080 11.929468 12.766786 12.311237 39 H 8.079411 8.103773 9.386942 10.526612 10.514694 40 H 5.843033 6.072486 7.416207 8.426699 8.268099 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827506 8.709917 8.492809 5.178802 5.218629 37 H 9.080970 8.294908 9.184182 5.563713 6.814668 38 H 10.967074 9.010716 10.799626 6.946763 8.936831 39 H 9.377405 7.290243 9.403203 4.963137 8.061234 40 H 7.075563 6.407547 7.500482 2.706060 5.604040 41 H 3.371138 5.065893 4.067397 3.174848 4.530689 42 H 3.392059 7.756101 4.611530 6.933902 6.070355 43 H 2.137623 7.874465 3.951331 6.553312 4.571487 44 H 2.793326 5.162500 2.691727 3.639877 2.570029 45 H 4.094747 4.608419 3.796233 2.550676 3.053242 46 H 4.261331 7.302312 6.149643 2.621644 3.063677 47 H 4.435081 8.525006 6.747798 3.870363 2.518516 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735946 9.997402 7.251278 5.383592 42 H 11.086562 12.184469 13.837497 11.501686 9.447784 43 H 9.711805 11.111834 13.067888 11.482246 9.190491 44 H 5.969978 7.012840 8.966424 8.252746 6.073707 45 H 4.768281 5.425323 7.242684 6.626243 4.572184 46 H 5.815616 6.862952 8.427186 6.311200 3.969918 47 H 5.433508 7.012984 8.901669 7.516332 5.117783 48 H 6.732509 8.112565 9.909020 8.020444 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947711746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403768930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000018 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2614 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2582 478. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000168 -0.000003173 -0.000002027 2 9 -0.000000431 -0.000001542 -0.000000870 3 9 0.000002240 0.000002959 0.000001418 4 8 0.000000691 0.000000801 0.000000370 5 7 -0.000002170 0.000000762 0.000000884 6 7 -0.000002208 0.000001352 0.000001531 7 7 -0.000002926 0.000002174 0.000002162 8 7 0.000000512 -0.000000972 -0.000000742 9 7 -0.000000005 0.000001730 0.000001104 10 6 -0.000002806 0.000002469 0.000002190 11 6 -0.000002284 0.000001342 0.000001397 12 6 -0.000001516 -0.000000416 0.000000087 13 6 0.000000217 -0.000000093 -0.000000097 14 6 0.000000770 -0.000001311 -0.000000999 15 6 0.000002410 -0.000001072 -0.000001261 16 6 0.000000249 -0.000001617 -0.000001234 17 6 -0.000000432 -0.000002724 -0.000001740 18 6 -0.000000093 -0.000001533 -0.000000935 19 6 0.000000046 0.000001122 0.000000797 20 6 -0.000000031 -0.000000849 -0.000000551 21 6 -0.000000772 -0.000001308 -0.000000628 22 6 -0.000000730 -0.000000669 -0.000000254 23 6 -0.000000104 0.000000539 0.000000277 24 6 0.000000750 0.000000943 0.000000462 25 6 0.000000793 0.000000243 0.000000036 26 6 0.000000519 0.000000340 0.000000084 27 6 0.000001307 0.000001453 0.000000623 28 6 0.000001607 0.000001835 0.000000841 29 6 0.000001225 0.000001141 0.000000454 30 6 0.000000566 -0.000000015 -0.000000164 31 6 0.000000147 -0.000000370 -0.000000260 32 1 -0.000003105 0.000003093 0.000002757 33 1 -0.000002317 0.000000812 0.000001100 34 1 0.000000566 0.000000461 0.000000223 35 1 0.000000377 -0.000001958 -0.000001393 36 1 -0.000000752 -0.000003403 -0.000002047 37 1 -0.000001427 -0.000002152 -0.000001097 38 1 -0.000001374 -0.000001001 -0.000000353 39 1 0.000001341 0.000001827 0.000000890 40 1 0.000001324 0.000000650 0.000000085 41 1 0.000001540 0.000002033 0.000000974 42 1 0.000001501 0.000001470 0.000000616 43 1 0.000000241 -0.000000606 -0.000000451 44 1 -0.000001885 -0.000001001 -0.000000261 45 1 -0.000001767 -0.000000693 -0.000000008 46 1 0.000002810 -0.000000355 -0.000000893 47 1 0.000002833 -0.000001886 -0.000001905 48 1 0.000002721 -0.000000832 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000026 Search for a local minimum. Step number 155 out of a maximum of 270 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 155 DE= -3.37D-11 DEPred=-4.79D-12 R= 7.02D+00 Trust test= 7.02D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.20191064D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001181 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.579303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021072 10.794848 2.824871 3 9 0 2.456002 9.486251 0.047735 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085110 11.153078 5.099840 6 7 0 2.101565 10.866820 5.939411 7 7 0 2.715604 12.471326 4.466382 8 7 0 -0.528668 7.361637 6.475025 9 7 0 3.815388 4.272245 11.916709 10 6 0 3.051862 11.684261 5.520921 11 6 0 1.469571 12.101882 4.227248 12 6 0 -0.145205 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319434 4.369445 15 6 0 -1.374616 7.097054 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201515 7.295686 8.059296 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017360 4.743806 11.213988 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089393 6.421221 10.051808 22 6 0 0.857900 5.858345 10.892275 23 6 0 2.035992 5.322359 10.351026 24 6 0 2.253842 5.357320 8.966501 25 6 0 1.297090 5.919456 8.134984 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807274 0.734077 29 6 0 0.385402 10.606024 0.126389 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021023 11.717452 5.999916 33 1 0 0.817809 12.487734 3.456413 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952912 4.122442 36 1 0 -2.739549 7.102787 8.976851 37 1 0 -0.985795 6.855627 10.483151 38 1 0 0.698122 5.838340 11.965389 39 1 0 3.166900 4.942148 8.552157 40 1 0 1.457182 5.942071 7.062404 41 1 0 1.969915 8.712422 2.474866 42 1 0 0.533517 10.963863 -0.886767 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972773 11.058201 4.869079 45 1 0 -0.281770 10.076400 6.174459 46 1 0 -0.494570 6.482807 3.647959 47 1 0 -2.270153 6.489643 3.598489 48 1 0 -1.344986 7.410122 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411578 3.866806 5.493762 2.823404 0.000000 6 N 5.907173 5.167366 6.061636 3.048717 1.349074 7 N 7.601609 5.285948 5.338774 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620228 13.034812 8.925612 10.063299 10 C 7.189294 5.813295 5.928073 3.984778 2.080283 11 C 6.561150 3.982410 5.028210 3.741046 1.345160 12 C 4.052706 3.007085 5.792977 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744769 3.804661 5.649729 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298881 9.522402 4.944301 5.868540 18 C 2.542001 6.308367 8.758312 4.030752 5.284956 19 C 8.184973 11.505573 12.144592 7.892482 9.066155 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665369 10.768236 6.001725 6.949239 22 C 6.075626 9.886383 11.546414 6.880400 7.850995 23 C 6.760273 10.151400 11.120800 6.682553 7.904202 24 C 6.290453 9.249932 9.830225 5.534751 7.064547 25 C 4.973134 7.935802 8.914522 4.405279 6.053746 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575816 29 C 7.846447 3.620577 2.355305 4.944935 5.052136 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980752 6.887599 6.546449 4.704043 3.122217 33 H 6.737325 3.365109 4.828215 4.230254 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005775 6.787053 37 H 4.427398 8.674014 11.298852 6.505017 7.192828 38 H 6.777673 10.747561 12.586813 7.899420 8.690913 39 H 7.115920 9.693863 9.668477 5.729896 7.404593 40 H 4.910859 7.321502 7.922401 3.570897 5.580743 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113809 2.312374 6.121510 3.364315 2.072953 45 H 3.469327 3.842016 6.736499 2.721302 2.045092 46 H 4.222535 4.647729 5.539690 2.600253 5.139531 47 H 3.519097 4.381247 6.627523 3.931325 5.937969 48 H 4.645656 3.477943 4.927409 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063869 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467565 10.020661 5.688424 15 C 5.702621 6.830599 3.157551 10.329336 6.704326 16 C 4.700648 6.391756 1.303979 8.880388 5.958215 17 C 5.980252 7.992143 2.304926 7.760410 7.300747 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133336 10.263324 6.471872 1.163200 8.976755 20 C 5.554458 7.784805 2.454832 5.389838 6.772982 21 C 6.440145 8.698780 3.724341 4.831487 7.622074 22 C 7.152789 9.406098 4.867705 3.508833 8.222300 23 C 7.085739 9.284322 5.075383 2.592364 8.052062 24 C 6.288169 8.430503 4.238762 3.509920 7.248382 25 C 5.472124 7.641847 2.858100 4.832864 6.568526 26 C 3.967340 4.235142 4.396091 11.257934 4.550649 27 C 4.298806 4.257277 5.160078 11.410079 4.602546 28 C 5.365825 4.786298 6.515091 12.719894 5.417918 29 C 6.066667 5.267326 7.187959 13.816411 6.113393 30 C 5.836932 5.245075 6.664132 13.699681 6.073656 31 C 4.857159 4.749570 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099335 12.167841 3.146228 34 H 3.226169 4.967928 1.880402 8.087025 4.335210 35 H 5.083897 6.090364 3.317868 10.925757 6.120401 36 H 6.843272 8.883931 3.348751 7.721524 8.153146 37 H 6.801988 9.024297 4.065721 5.637403 8.015117 38 H 7.972934 10.212828 5.828340 3.488893 9.013660 39 H 6.562250 8.578214 4.881150 3.491349 7.393086 40 H 5.092102 7.138216 2.510733 5.649224 6.155641 41 H 4.081891 4.318744 4.905997 10.595723 4.391000 42 H 7.004633 5.974124 8.264396 14.814771 6.922391 43 H 6.641727 5.939029 7.426099 14.617252 6.859178 44 H 3.260949 3.970292 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843785 2.960710 9.583035 6.568127 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030952 6.810604 4.158687 11.273441 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692568 18 C 6.611852 4.330137 4.227555 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890328 9.230019 20 C 7.309187 5.297181 5.226716 4.916640 5.465133 21 C 8.284067 6.321251 6.463223 6.130106 6.765055 22 C 9.153058 7.397247 7.524129 7.324428 7.873303 23 C 9.153328 7.595888 7.556897 7.515572 7.904609 24 C 8.280381 6.770123 6.534342 6.570257 6.832689 25 C 7.315910 5.579840 5.285413 5.210333 5.525037 26 C 3.187444 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688790 28 C 4.181297 4.690719 3.804158 4.784550 4.699153 29 C 4.497784 5.047838 4.346676 5.135768 5.140033 30 C 4.211040 4.366356 3.844355 4.425841 4.668440 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344887 2.658617 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525745 6.466299 6.754302 6.299341 7.053584 38 H 9.985285 8.252220 8.484237 8.258636 8.859307 39 H 8.535078 7.239697 6.881953 7.045994 7.166439 40 H 6.780968 5.113714 4.579148 4.582309 4.737382 41 H 3.848327 3.800558 2.722160 3.875283 3.838666 42 H 5.322071 6.092904 5.430977 6.189674 6.111666 43 H 4.878645 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980587 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707141 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045845 31 C 4.513290 6.828553 6.574299 11.409047 7.713492 32 H 6.746703 7.906519 7.008224 8.765023 7.076468 33 H 5.678326 7.567048 7.153444 11.179732 8.001358 34 H 2.419864 4.139245 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824571 2.747126 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655015 6.844925 42 H 7.644940 10.048281 9.605401 13.830649 10.570262 43 H 6.509120 8.763069 8.638179 13.544644 9.826012 44 H 3.363225 5.083681 4.955436 9.800542 6.064514 45 H 2.555790 3.869161 3.483055 8.044729 4.413089 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703542 4.533565 4.422012 9.434065 5.597926 48 H 3.435154 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001896 8.952577 7.852906 6.652483 27 C 8.630676 9.525109 9.274490 8.063498 6.994393 28 C 10.016986 10.909597 10.633864 9.402274 8.360069 29 C 10.782019 11.775738 11.626898 10.449284 9.323770 30 C 10.267608 11.364500 11.379545 10.294635 9.076260 31 C 8.911618 10.034997 10.112534 9.078764 7.825616 32 H 7.833480 8.262545 7.985594 7.237046 6.752413 33 H 9.006932 9.962050 10.018096 9.125024 8.078429 34 H 5.034712 5.924446 5.771270 4.663891 3.474748 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939964 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957405 8.575009 7.312910 6.347463 42 H 11.860693 12.842016 12.663806 11.466461 10.364414 43 H 11.002199 12.151955 12.249964 11.210276 9.958386 44 H 7.010180 8.165094 8.485534 7.726575 6.498085 45 H 5.332090 6.430290 6.739187 6.041072 4.859696 46 H 6.416949 7.395894 7.258202 6.091583 4.864237 47 H 6.812174 7.961317 8.093343 7.110854 5.799148 48 H 7.819360 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208416 6.996522 7.068748 33 H 3.021515 3.488307 3.856531 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273018 9.075964 10.449138 11.099918 10.460581 38 H 9.977482 10.544069 11.929457 12.766774 12.311225 39 H 8.079421 8.103785 9.386953 10.526623 10.514704 40 H 5.843046 6.072501 7.416221 8.426712 8.268111 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412154 46 H 3.330319 3.686167 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827503 8.709914 8.492802 5.178801 5.218629 37 H 9.080955 8.294876 9.184152 5.563701 6.814663 38 H 10.967062 9.010688 10.799603 6.946753 8.936827 39 H 9.377414 7.290282 9.403228 4.963146 8.061237 40 H 7.075575 6.407588 7.500511 2.706077 5.604043 41 H 3.371138 5.065888 4.067402 3.174849 4.530690 42 H 3.392059 7.756094 4.611531 6.933903 6.070354 43 H 2.137623 7.874461 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550677 3.053243 46 H 4.261333 7.302313 6.149648 2.621643 3.063677 47 H 4.435081 8.525007 6.747799 3.870364 2.518516 48 H 3.081859 7.766873 5.619703 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325012 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735934 9.997391 7.251290 5.383609 42 H 11.086561 12.184455 13.837485 11.501697 9.447797 43 H 9.711803 11.111819 13.067876 11.482255 9.190502 44 H 5.969974 7.012817 8.966407 8.252761 6.073726 45 H 4.768276 5.425298 7.242666 6.626260 4.572207 46 H 5.815617 6.862955 8.427188 6.311193 3.969908 47 H 5.433513 7.012995 8.901678 7.516323 5.117770 48 H 6.732512 8.112566 9.909021 8.020438 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524346 6.457597 6.095054 4.759626 4.398000 47 H 4.917464 6.927967 6.017024 4.916231 4.842946 48 H 3.562377 5.190805 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949554266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405611330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000014 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1497. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000312 -0.000003121 -0.000002014 2 9 -0.000000476 -0.000001495 -0.000000912 3 9 0.000002276 0.000002944 0.000001397 4 8 0.000000651 0.000000840 0.000000401 5 7 -0.000002040 0.000000755 0.000001008 6 7 -0.000002385 0.000001512 0.000001478 7 7 -0.000002844 0.000002376 0.000002138 8 7 0.000000360 -0.000000950 -0.000000709 9 7 0.000000048 0.000001683 0.000001155 10 6 -0.000002772 0.000002232 0.000002230 11 6 -0.000002519 0.000001119 0.000001362 12 6 -0.000001390 -0.000000296 0.000000117 13 6 0.000000086 -0.000000100 -0.000000121 14 6 0.000000832 -0.000001239 -0.000001045 15 6 0.000002372 -0.000001097 -0.000001287 16 6 0.000000467 -0.000001752 -0.000001144 17 6 -0.000000347 -0.000002765 -0.000001692 18 6 0.000000046 -0.000001547 -0.000001034 19 6 -0.000000097 0.000001231 0.000000676 20 6 -0.000000041 -0.000000824 -0.000000601 21 6 -0.000000787 -0.000001328 -0.000000699 22 6 -0.000000796 -0.000000656 -0.000000242 23 6 0.000000074 0.000000434 0.000000351 24 6 0.000000745 0.000000965 0.000000477 25 6 0.000000704 0.000000331 0.000000027 26 6 0.000000619 0.000000275 0.000000034 27 6 0.000001208 0.000001451 0.000000708 28 6 0.000001562 0.000001853 0.000000840 29 6 0.000001247 0.000001125 0.000000447 30 6 0.000000510 -0.000000006 -0.000000094 31 6 0.000000245 -0.000000413 -0.000000331 32 1 -0.000003065 0.000003106 0.000002769 33 1 -0.000002287 0.000000849 0.000001090 34 1 0.000000558 0.000000491 0.000000140 35 1 0.000000409 -0.000001984 -0.000001380 36 1 -0.000000807 -0.000003386 -0.000002036 37 1 -0.000001423 -0.000002203 -0.000001092 38 1 -0.000001391 -0.000001028 -0.000000344 39 1 0.000001355 0.000001854 0.000000886 40 1 0.000001343 0.000000655 0.000000147 41 1 0.000001540 0.000002036 0.000000972 42 1 0.000001504 0.000001472 0.000000605 43 1 0.000000240 -0.000000601 -0.000000455 44 1 -0.000001851 -0.000001039 -0.000000188 45 1 -0.000001748 -0.000000683 -0.000000065 46 1 0.000002818 -0.000000348 -0.000000888 47 1 0.000002840 -0.000001887 -0.000001902 48 1 0.000002719 -0.000000841 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000031 Search for a local minimum. Step number 156 out of a maximum of 270 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 156 DE= 2.23D-11 DEPred=-3.58D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.03007121D-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= 2.67625264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001657 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66867 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.845692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980905 6.702273 2 9 0 -2.021071 10.794856 2.824872 3 9 0 2.455994 9.486237 0.047729 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085115 11.153079 5.099839 6 7 0 2.101567 10.866822 5.939412 7 7 0 2.715615 12.471317 4.466376 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815388 4.272246 11.916712 10 6 0 3.051869 11.684256 5.520919 11 6 0 1.469581 12.101876 4.227242 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387757 8.319439 4.369448 15 6 0 -1.374620 7.097059 3.444434 16 6 0 -1.518756 7.871979 5.797060 17 6 0 -2.201516 7.295684 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743808 11.213991 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421192 10.051807 22 6 0 0.857886 5.858317 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253857 5.357349 8.966506 25 6 0 1.297104 5.919485 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807266 0.734073 29 6 0 0.385397 10.606018 0.126385 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021029 11.717446 5.999915 33 1 0 0.817822 12.487727 3.456404 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102785 8.976851 37 1 0 -0.985821 6.855575 10.483149 38 1 0 0.698096 5.838289 11.965386 39 1 0 3.166925 4.942200 8.552164 40 1 0 1.457207 5.942121 7.062411 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533511 10.963853 -0.886772 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972769 11.058207 4.869081 45 1 0 -0.281765 10.076404 6.174459 46 1 0 -0.494574 6.482812 3.647959 47 1 0 -2.270158 6.489648 3.598495 48 1 0 -1.344994 7.410127 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411584 3.866806 5.493768 2.823403 0.000000 6 N 5.907176 5.167367 6.061647 3.048718 1.349074 7 N 7.601614 5.285949 5.338777 4.404486 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344012 9 N 9.345495 12.620231 13.034815 8.925616 10.063300 10 C 7.189299 5.813297 5.928082 3.984775 2.080283 11 C 6.561157 3.982411 5.028211 3.741039 1.345160 12 C 4.052712 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744766 3.804663 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868546 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144594 7.892485 9.066156 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701045 8.665382 10.768247 6.001737 6.949262 22 C 6.075625 9.886394 11.546424 6.880411 7.851015 23 C 6.760274 10.151403 11.120802 6.682556 7.904204 24 C 6.290455 9.249927 9.830217 5.534744 7.064528 25 C 4.973136 7.935796 8.914512 4.405269 6.053725 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980755 6.887601 6.546461 4.704042 3.122217 33 H 6.737332 3.365109 4.828210 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602063 6.005777 6.787060 37 H 4.427397 8.674035 11.298870 6.505036 7.192868 38 H 6.777671 10.747577 12.586829 7.899436 8.690944 39 H 7.115922 9.693851 9.668460 5.729881 7.404560 40 H 4.910863 7.321488 7.922380 3.570873 5.580701 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374236 44 H 4.113815 2.312376 6.121514 3.364315 2.072954 45 H 3.469334 3.842017 6.736501 2.721301 2.045092 46 H 4.222533 4.647729 5.539681 2.600253 5.139530 47 H 3.519090 4.381250 6.627518 3.931325 5.937969 48 H 4.645652 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377213 0.000000 9 N 9.063869 11.132914 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819726 0.000000 11 C 2.203700 1.321466 5.613855 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830596 3.157552 10.329339 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980256 7.992149 2.304925 7.760410 7.300752 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133336 10.263321 6.471873 1.163200 8.976752 20 C 5.554459 7.784806 2.454832 5.389839 6.772982 21 C 6.440169 8.698805 3.724344 4.831487 7.622100 22 C 7.152811 9.406120 4.867708 3.508833 8.222322 23 C 7.085740 9.284320 5.075384 2.592364 8.052060 24 C 6.288146 8.430476 4.238760 3.509921 7.248355 25 C 5.472099 7.641819 2.858098 4.832865 6.568497 26 C 3.967345 4.235141 4.396091 11.257937 4.550651 27 C 4.298814 4.257278 5.160077 11.410081 4.602551 28 C 5.365835 4.786301 6.515090 12.719897 5.417926 29 C 6.066675 5.267331 7.187959 13.816414 6.113400 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316526 9.512191 1.081578 33 H 3.231202 2.149868 6.099334 12.167840 3.146228 34 H 3.226169 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843277 8.883939 3.348751 7.721526 8.153152 37 H 6.802030 9.024342 4.065726 5.637402 8.015163 38 H 7.972969 10.212864 5.828343 3.488893 9.013697 39 H 6.562210 8.578167 4.881147 3.491350 7.393038 40 H 5.092053 7.138165 2.510728 5.649224 6.155588 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004642 5.974129 8.264396 14.814774 6.922399 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970294 4.054736 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586614 6.843779 2.960713 9.583039 6.568124 47 H 6.614494 7.835274 3.473845 10.542460 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731839 4.781988 3.914749 4.692564 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264085 8.881979 8.853050 8.890330 9.230021 20 C 7.309189 5.297185 5.226718 4.916641 5.465133 21 C 8.284091 6.321271 6.463235 6.130110 6.765053 22 C 9.153079 7.397263 7.524140 7.324431 7.873302 23 C 9.153328 7.595891 7.556900 7.515573 7.904611 24 C 8.280359 6.770111 6.534335 6.570256 6.832694 25 C 7.315886 5.579826 5.285405 5.210331 5.525042 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497785 5.047840 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344882 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078768 5.685380 5.840865 4.953358 5.698307 37 H 8.525787 6.466333 6.754322 6.299348 7.053580 38 H 9.985318 8.252245 8.484252 8.258641 8.859304 39 H 8.535039 7.239674 6.881939 7.045991 7.166447 40 H 6.780923 5.113684 4.579128 4.582304 4.737393 41 H 3.848325 3.800560 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111662 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746702 7.906522 7.008225 8.765019 7.076467 33 H 5.678327 7.567056 7.153447 11.179732 8.001361 34 H 2.419864 4.139246 3.115774 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083687 4.955440 9.800543 6.064517 45 H 2.555791 3.869168 3.483059 8.044731 4.413092 46 H 2.756332 4.799407 4.170784 8.520719 5.052547 47 H 2.703540 4.533558 4.422008 9.434065 5.597924 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969651 9.001906 8.952580 7.852899 6.652474 27 C 8.630687 9.525120 9.274493 8.063490 6.994383 28 C 10.016997 10.909607 10.633866 9.402267 8.360060 29 C 10.782031 11.775749 11.626900 10.449277 9.323761 30 C 10.267620 11.364511 11.379548 10.294628 9.076253 31 C 8.911630 10.035008 10.112537 9.078758 7.825608 32 H 7.833506 8.262568 7.985591 7.237015 6.752382 33 H 9.006955 9.962070 10.018096 9.125004 8.078408 34 H 5.034724 5.924456 5.771273 4.663885 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957415 8.575011 7.312902 6.347453 42 H 11.860704 12.842027 12.663808 11.466454 10.364405 43 H 11.002211 12.151966 12.249967 11.210270 9.958379 44 H 7.010198 8.165109 8.485536 7.726563 6.498072 45 H 5.332110 6.430306 6.739189 6.041058 4.859679 46 H 6.416948 7.395893 7.258205 6.091591 4.864245 47 H 6.812165 7.961309 8.093342 7.110861 5.799156 48 H 7.819359 8.911868 8.890889 7.766403 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426514 6.208426 6.996531 7.068755 33 H 3.021509 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271936 8.291475 9.588156 10.018417 9.197712 37 H 8.273037 9.075982 10.449157 11.099938 10.460601 38 H 9.977498 10.544085 11.929473 12.766791 12.311241 39 H 8.079407 8.103769 9.386937 10.526608 10.514690 40 H 5.843028 6.072480 7.416201 8.426694 8.268094 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493329 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917599 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827506 8.709919 8.492811 5.178803 5.218628 37 H 9.080976 8.294922 9.184194 5.563718 6.814670 38 H 10.967078 9.010727 10.799635 6.946767 8.936832 39 H 9.377401 7.290228 9.403193 4.963133 8.061233 40 H 7.075558 6.407531 7.500471 2.706053 5.604038 41 H 3.371138 5.065895 4.067395 3.174848 4.530688 42 H 3.392059 7.756104 4.611529 6.933902 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149641 2.621644 3.063677 47 H 4.435081 8.525005 6.747797 3.870363 2.518517 48 H 3.081858 7.766875 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324998 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735952 9.997407 7.251274 5.383586 42 H 11.086562 12.184475 13.837502 11.501682 9.447779 43 H 9.711805 11.111839 13.067892 11.482242 9.190487 44 H 5.969980 7.012849 8.966430 8.252740 6.073699 45 H 4.768283 5.425334 7.242691 6.626236 4.572175 46 H 5.815615 6.862951 8.427185 6.311203 3.969922 47 H 5.433505 7.012979 8.901666 7.516336 5.117788 48 H 6.732508 8.112564 9.909020 8.020446 5.636351 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457591 6.095051 4.759627 4.397999 47 H 4.917460 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190802 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947225131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403282348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3091 1521. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2269 196. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000183 -0.000003183 -0.000002016 2 9 -0.000000472 -0.000001531 -0.000000852 3 9 0.000002238 0.000002964 0.000001417 4 8 0.000000655 0.000000794 0.000000371 5 7 -0.000002108 0.000000679 0.000000946 6 7 -0.000002267 0.000001379 0.000001441 7 7 -0.000002840 0.000002196 0.000002164 8 7 0.000000476 -0.000000960 -0.000000753 9 7 -0.000000042 0.000001754 0.000001071 10 6 -0.000002826 0.000002464 0.000002216 11 6 -0.000002335 0.000001342 0.000001440 12 6 -0.000001512 -0.000000423 0.000000112 13 6 0.000000252 -0.000000094 -0.000000110 14 6 0.000000755 -0.000001324 -0.000001008 15 6 0.000002430 -0.000001045 -0.000001244 16 6 0.000000345 -0.000001629 -0.000001220 17 6 -0.000000516 -0.000002719 -0.000001673 18 6 -0.000000055 -0.000001507 -0.000001045 19 6 0.000000181 0.000001039 0.000000915 20 6 -0.000000006 -0.000000891 -0.000000450 21 6 -0.000000826 -0.000001265 -0.000000692 22 6 -0.000000825 -0.000000626 -0.000000228 23 6 -0.000000098 0.000000536 0.000000285 24 6 0.000000770 0.000000948 0.000000349 25 6 0.000000736 0.000000268 -0.000000007 26 6 0.000000499 0.000000348 0.000000116 27 6 0.000001301 0.000001465 0.000000611 28 6 0.000001605 0.000001832 0.000000847 29 6 0.000001214 0.000001148 0.000000464 30 6 0.000000573 -0.000000017 -0.000000175 31 6 0.000000222 -0.000000397 -0.000000288 32 1 -0.000003109 0.000003100 0.000002744 33 1 -0.000002336 0.000000820 0.000001067 34 1 0.000000573 0.000000466 0.000000222 35 1 0.000000367 -0.000001964 -0.000001392 36 1 -0.000000732 -0.000003407 -0.000002059 37 1 -0.000001397 -0.000002148 -0.000001102 38 1 -0.000001362 -0.000000996 -0.000000315 39 1 0.000001362 0.000001801 0.000000890 40 1 0.000001319 0.000000641 0.000000095 41 1 0.000001544 0.000002032 0.000000973 42 1 0.000001501 0.000001469 0.000000620 43 1 0.000000242 -0.000000607 -0.000000454 44 1 -0.000001885 -0.000000993 -0.000000275 45 1 -0.000001774 -0.000000675 -0.000000016 46 1 0.000002800 -0.000000355 -0.000000897 47 1 0.000002827 -0.000001893 -0.000001908 48 1 0.000002720 -0.000000836 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000038 Search for a local minimum. Step number 157 out of a maximum of 270 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 157 DE= 2.00D-11 DEPred=-6.85D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.25035201D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002130 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.124044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980903 6.702270 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456005 9.486256 0.047737 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085109 11.153078 5.099841 6 7 0 2.101563 10.866819 5.939411 7 7 0 2.715602 12.471327 4.466385 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815388 4.272246 11.916709 10 6 0 3.051860 11.684261 5.520923 11 6 0 1.469570 12.101883 4.227251 12 6 0 -0.145206 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319433 4.369444 15 6 0 -1.374615 7.097053 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201515 7.295686 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743807 11.213988 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421229 10.051808 22 6 0 0.857905 5.858354 10.892275 23 6 0 2.035993 5.322360 10.351025 24 6 0 2.253838 5.357312 8.966499 25 6 0 1.297086 5.919448 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807277 0.734078 29 6 0 0.385403 10.606026 0.126390 30 6 0 -0.757882 10.929728 0.851250 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021021 11.717451 5.999918 33 1 0 0.817808 12.487735 3.456416 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952910 4.122441 36 1 0 -2.739548 7.102788 8.976851 37 1 0 -0.985787 6.855643 10.483151 38 1 0 0.698129 5.838356 11.965390 39 1 0 3.166893 4.942133 8.552155 40 1 0 1.457175 5.942057 7.062402 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533519 10.963866 -0.886766 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972774 11.058200 4.869079 45 1 0 -0.281772 10.076399 6.174459 46 1 0 -0.494569 6.482806 3.647958 47 1 0 -2.270152 6.489641 3.598487 48 1 0 -1.344984 7.410121 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411576 3.866806 5.493761 2.823404 0.000000 6 N 5.907171 5.167367 6.061634 3.048716 1.349074 7 N 7.601607 5.285949 5.338773 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344011 9 N 9.345494 12.620227 13.034811 8.925612 10.063297 10 C 7.189293 5.813296 5.928072 3.984778 2.080283 11 C 6.561149 3.982412 5.028210 3.741047 1.345160 12 C 4.052705 3.007085 5.792976 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744770 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868538 18 C 2.542001 6.308366 8.758312 4.030752 5.284954 19 C 8.184973 11.505572 12.144591 7.892481 9.066153 20 C 3.980358 7.582250 9.429883 4.688935 5.977459 21 C 4.701046 8.665366 10.768233 6.001721 6.949231 22 C 6.075626 9.886380 11.546411 6.880397 7.850988 23 C 6.760273 10.151399 11.120799 6.682552 7.904200 24 C 6.290453 9.249933 9.830227 5.534754 7.064551 25 C 4.973133 7.935804 8.914524 4.405282 6.053751 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980750 6.887600 6.546447 4.704043 3.122217 33 H 6.737323 3.365111 4.828215 4.230255 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221679 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210713 10.602064 6.005774 6.787051 37 H 4.427398 8.674008 11.298846 6.505011 7.192815 38 H 6.777673 10.747556 12.586809 7.899416 8.690902 39 H 7.115919 9.693866 9.668481 5.729901 7.404602 40 H 4.910858 7.321506 7.922407 3.570904 5.580754 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113808 2.312374 6.121509 3.364315 2.072953 45 H 3.469325 3.842016 6.736499 2.721303 2.045092 46 H 4.222536 4.647729 5.539692 2.600253 5.139531 47 H 3.519099 4.381246 6.627525 3.931325 5.937969 48 H 4.645657 3.477942 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377215 0.000000 9 N 9.063867 11.132915 7.617551 0.000000 10 C 1.321517 1.358158 5.693468 9.819726 0.000000 11 C 2.203699 1.321466 5.613856 11.222025 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329336 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980249 7.992140 2.304926 7.760409 7.300745 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133334 10.263321 6.471872 1.163200 8.976752 20 C 5.554455 7.784803 2.454832 5.389838 6.772979 21 C 6.440135 8.698770 3.724341 4.831487 7.622064 22 C 7.152780 9.406089 4.867705 3.508834 8.222290 23 C 7.085737 9.284320 5.075383 2.592365 8.052059 24 C 6.288173 8.430508 4.238762 3.509920 7.248387 25 C 5.472129 7.641853 2.858101 4.832864 6.568531 26 C 3.967339 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267327 7.187959 13.816410 6.113392 30 C 5.836931 5.245076 6.664132 13.699680 6.073656 31 C 4.857159 4.749571 5.331942 12.486019 5.343217 32 H 2.100370 2.150388 6.316528 9.512191 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226168 4.967928 1.880402 8.087025 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843269 8.883929 3.348751 7.721523 8.153143 37 H 6.801973 9.024282 4.065719 5.637403 8.015102 38 H 7.972922 10.212814 5.828339 3.488893 9.013646 39 H 6.562260 8.578225 4.881151 3.491349 7.393097 40 H 5.092114 7.138229 2.510734 5.649224 6.155654 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974124 8.264396 14.814770 6.922390 43 H 6.641726 5.939030 7.426099 14.617252 6.859179 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843786 2.960710 9.583034 6.568127 47 H 6.614492 7.835277 3.473846 10.542460 7.681383 48 H 6.030951 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159675 4.731831 4.781984 3.914749 4.692568 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264084 8.881976 8.853047 8.890328 9.230019 20 C 7.309185 5.297180 5.226715 4.916640 5.465133 21 C 8.284059 6.321245 6.463219 6.130105 6.765056 22 C 9.153050 7.397241 7.524126 7.324427 7.873304 23 C 9.153326 7.595887 7.556896 7.515571 7.904608 24 C 8.280386 6.770127 6.534344 6.570258 6.832688 25 C 7.315915 5.579844 5.285416 5.210334 5.525036 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497784 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819478 34 H 4.344888 2.658617 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078758 5.685371 5.840861 4.953359 5.698312 37 H 8.525731 6.466289 6.754296 6.299339 7.053585 38 H 9.985273 8.252213 8.484232 8.258635 8.859308 39 H 8.535087 7.239704 6.881957 7.045995 7.166437 40 H 6.780980 5.113723 4.579154 4.582310 4.737380 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322071 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382006 44 H 2.732445 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425979 7.312501 28 C 6.129794 8.516889 7.878090 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864280 8.200381 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409046 7.713491 32 H 6.746702 7.906516 7.008221 8.765019 7.076465 33 H 5.678326 7.567046 7.153442 11.179731 8.001357 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544643 9.826012 44 H 3.363225 5.083680 4.955435 9.800541 6.064513 45 H 2.555789 3.869158 3.483054 8.044729 4.413088 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703543 4.533567 4.422013 9.434065 5.597927 48 H 3.435154 5.727331 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001892 8.952576 7.852908 6.652485 27 C 8.630673 9.525106 9.274490 8.063500 6.994395 28 C 10.016982 10.909593 10.633863 9.402277 8.360071 29 C 10.782016 11.775735 11.626897 10.449286 9.323772 30 C 10.267604 11.364496 11.379544 10.294637 9.076263 31 C 8.911615 10.034994 10.112533 9.078766 7.825618 32 H 7.833469 8.262535 7.985591 7.237051 6.752419 33 H 9.006925 9.962043 10.018094 9.125028 8.078433 34 H 5.034709 5.924443 5.771269 4.663893 3.474751 35 H 6.797646 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278642 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179263 8.957402 8.575009 7.312912 6.347466 42 H 11.860689 12.842012 12.663805 11.466463 10.364416 43 H 11.002195 12.151952 12.249963 11.210278 9.958388 44 H 7.010175 8.165089 8.485534 7.726579 6.498090 45 H 5.332083 6.430284 6.739186 6.041076 4.859700 46 H 6.416950 7.395895 7.258201 6.091581 4.864235 47 H 6.812177 7.961320 8.093343 7.110852 5.799147 48 H 7.819360 8.911868 8.890885 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426506 6.208415 6.996521 7.068748 33 H 3.021516 3.488308 3.856531 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291475 9.588156 10.018416 9.197710 37 H 8.273011 9.075958 10.449132 11.099912 10.460575 38 H 9.977478 10.544064 11.929452 12.766769 12.311220 39 H 8.079425 8.103789 9.386958 10.526627 10.514708 40 H 5.843052 6.072508 7.416227 8.426717 8.268116 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709911 8.492800 5.178800 5.218629 37 H 9.080949 8.294859 9.184140 5.563695 6.814660 38 H 10.967057 9.010673 10.799593 6.946749 8.936826 39 H 9.377418 7.290293 9.403237 4.963150 8.061238 40 H 7.075580 6.407601 7.500522 2.706084 5.604045 41 H 3.371138 5.065886 4.067403 3.174849 4.530690 42 H 3.392059 7.756093 4.611532 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621643 3.063677 47 H 4.435081 8.525006 6.747801 3.870364 2.518516 48 H 3.081859 7.766872 5.619704 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727344 2.463226 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735928 9.997387 7.251295 5.383616 42 H 11.086561 12.184449 13.837480 11.501702 9.447802 43 H 9.711803 11.111813 13.067871 11.482259 9.190507 44 H 5.969973 7.012808 8.966400 8.252767 6.073734 45 H 4.768273 5.425287 7.242658 6.626267 4.572217 46 H 5.815618 6.862956 8.427189 6.311190 3.969904 47 H 5.433515 7.012999 8.901682 7.516320 5.117766 48 H 6.732513 8.112567 9.909021 8.020437 5.636341 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759627 4.398000 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950369540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406426572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000026 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2989 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1276 219. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000314 -0.000003120 -0.000001992 2 9 -0.000000503 -0.000001482 -0.000000900 3 9 0.000002282 0.000002940 0.000001400 4 8 0.000000664 0.000000839 0.000000417 5 7 -0.000002057 0.000000765 0.000001033 6 7 -0.000002384 0.000001521 0.000001529 7 7 -0.000002875 0.000002378 0.000002203 8 7 0.000000368 -0.000000948 -0.000000736 9 7 0.000000048 0.000001677 0.000001155 10 6 -0.000002733 0.000002231 0.000002157 11 6 -0.000002510 0.000001108 0.000001294 12 6 -0.000001375 -0.000000263 0.000000109 13 6 0.000000026 -0.000000149 -0.000000111 14 6 0.000000867 -0.000001201 -0.000001065 15 6 0.000002349 -0.000001103 -0.000001291 16 6 0.000000454 -0.000001764 -0.000001162 17 6 -0.000000338 -0.000002757 -0.000001711 18 6 0.000000025 -0.000001563 -0.000000969 19 6 -0.000000104 0.000001243 0.000000674 20 6 -0.000000040 -0.000000813 -0.000000629 21 6 -0.000000783 -0.000001338 -0.000000684 22 6 -0.000000808 -0.000000651 -0.000000242 23 6 0.000000093 0.000000422 0.000000339 24 6 0.000000746 0.000000961 0.000000503 25 6 0.000000703 0.000000342 0.000000024 26 6 0.000000635 0.000000257 0.000000033 27 6 0.000001215 0.000001442 0.000000707 28 6 0.000001536 0.000001873 0.000000828 29 6 0.000001268 0.000001112 0.000000450 30 6 0.000000500 -0.000000001 -0.000000083 31 6 0.000000257 -0.000000410 -0.000000382 32 1 -0.000003073 0.000003099 0.000002775 33 1 -0.000002279 0.000000853 0.000001100 34 1 0.000000564 0.000000496 0.000000117 35 1 0.000000417 -0.000001985 -0.000001377 36 1 -0.000000814 -0.000003378 -0.000002045 37 1 -0.000001420 -0.000002206 -0.000001085 38 1 -0.000001385 -0.000001026 -0.000000346 39 1 0.000001351 0.000001852 0.000000886 40 1 0.000001347 0.000000646 0.000000143 41 1 0.000001542 0.000002034 0.000000975 42 1 0.000001504 0.000001471 0.000000607 43 1 0.000000238 -0.000000601 -0.000000450 44 1 -0.000001856 -0.000001043 -0.000000172 45 1 -0.000001746 -0.000000689 -0.000000063 46 1 0.000002832 -0.000000350 -0.000000883 47 1 0.000002847 -0.000001882 -0.000001900 48 1 0.000002720 -0.000000839 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000032 Search for a local minimum. Step number 158 out of a maximum of 270 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 158 DE= -3.64D-12 DEPred=-1.12D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.09133206D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.019847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980906 6.702273 2 9 0 -2.021072 10.794853 2.824871 3 9 0 2.455997 9.486241 0.047731 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085113 11.153079 5.099840 6 7 0 2.101566 10.866822 5.939413 7 7 0 2.715612 12.471320 4.466378 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815388 4.272244 11.916711 10 6 0 3.051866 11.684258 5.520920 11 6 0 1.469578 12.101878 4.227244 12 6 0 -0.145203 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319438 4.369447 15 6 0 -1.374619 7.097057 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295686 8.059297 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743807 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421200 10.051807 22 6 0 0.857890 5.858325 10.892274 23 6 0 2.035993 5.322360 10.351027 24 6 0 2.253852 5.357341 8.966504 25 6 0 1.297100 5.919476 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021027 11.717448 5.999917 33 1 0 0.817819 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102788 8.976852 37 1 0 -0.985813 6.855590 10.483150 38 1 0 0.698103 5.838304 11.965387 39 1 0 3.166918 4.942184 8.552162 40 1 0 1.457200 5.942107 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963856 -0.886771 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972771 11.058206 4.869080 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494573 6.482811 3.647959 47 1 0 -2.270156 6.489646 3.598494 48 1 0 -1.344992 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733397 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411581 3.866807 5.493766 2.823403 0.000000 6 N 5.907174 5.167368 6.061644 3.048718 1.349074 7 N 7.601612 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228562 7.398127 2.731131 4.344012 9 N 9.345495 12.620231 13.034814 8.925615 10.063301 10 C 7.189296 5.813297 5.928080 3.984776 2.080283 11 C 6.561154 3.982412 5.028210 3.741040 1.345160 12 C 4.052709 3.007085 5.792979 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744767 3.804662 5.649726 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758312 4.030754 5.284958 19 C 8.184974 11.505576 12.144593 7.892484 9.066156 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701046 8.665379 10.768243 6.001734 6.949255 22 C 6.075625 9.886391 11.546421 6.880408 7.851010 23 C 6.760274 10.151403 11.120801 6.682555 7.904204 24 C 6.290455 9.249929 9.830219 5.534746 7.064534 25 C 4.973135 7.935799 8.914514 4.405272 6.053731 26 C 5.253767 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980753 6.887601 6.546458 4.704042 3.122217 33 H 6.737330 3.365110 4.828211 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787057 37 H 4.427397 8.674030 11.298864 6.505031 7.192856 38 H 6.777672 10.747573 12.586824 7.899431 8.690935 39 H 7.115921 9.693855 9.668464 5.729886 7.404570 40 H 4.910862 7.321493 7.922385 3.570880 5.580714 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113812 2.312376 6.121513 3.364315 2.072954 45 H 3.469331 3.842017 6.736500 2.721301 2.045092 46 H 4.222534 4.647729 5.539684 2.600253 5.139530 47 H 3.519093 4.381249 6.627519 3.931325 5.937969 48 H 4.645653 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063870 11.132915 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819727 0.000000 11 C 2.203699 1.321466 5.613855 11.222026 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270289 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329338 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980253 7.992146 2.304925 7.760410 7.300749 18 C 5.189656 7.306775 1.376115 6.856586 6.492206 19 C 8.133337 10.263322 6.471873 1.163200 8.976753 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440162 8.698797 3.724344 4.831487 7.622092 22 C 7.152804 9.406114 4.867707 3.508834 8.222315 23 C 7.085740 9.284321 5.075384 2.592364 8.052060 24 C 6.288153 8.430484 4.238761 3.509921 7.248362 25 C 5.472106 7.641827 2.858099 4.832865 6.568505 26 C 3.967344 4.235141 4.396091 11.257936 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486022 5.343220 32 H 2.100370 2.150389 6.316526 9.512192 1.081578 33 H 3.231201 2.149868 6.099335 12.167841 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843274 8.883935 3.348751 7.721525 8.153149 37 H 6.802017 9.024329 4.065725 5.637402 8.015149 38 H 7.972959 10.212854 5.828342 3.488893 9.013686 39 H 6.562223 8.578181 4.881148 3.491350 7.393052 40 H 5.092068 7.138179 2.510729 5.649224 6.155603 41 H 4.081897 4.318743 4.905996 10.595725 4.391004 42 H 7.004640 5.974128 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586613 6.843781 2.960712 9.583038 6.568124 47 H 6.614493 7.835274 3.473845 10.542459 7.681382 48 H 6.030955 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692566 18 C 6.611854 4.330141 4.227556 3.662338 4.346441 19 C 10.264086 8.881979 8.853050 8.890329 9.230020 20 C 7.309188 5.297184 5.226718 4.916641 5.465133 21 C 8.284084 6.321266 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873302 23 C 9.153328 7.595891 7.556899 7.515573 7.904610 24 C 8.280366 6.770115 6.534337 6.570257 6.832692 25 C 7.315893 5.579830 5.285408 5.210332 5.525040 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685377 5.840864 4.953359 5.698309 37 H 8.525775 6.466323 6.754316 6.299347 7.053581 38 H 9.985309 8.252238 8.484248 8.258640 8.859305 39 H 8.535050 7.239682 6.881944 7.045992 7.166444 40 H 6.780936 5.113693 4.579134 4.582306 4.737389 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732448 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906520 7.008223 8.765020 7.076466 33 H 5.678327 7.567053 7.153446 11.179732 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083685 4.955439 9.800544 6.064516 45 H 2.555790 3.869165 3.483058 8.044731 4.413091 46 H 2.756332 4.799408 4.170784 8.520717 5.052547 47 H 2.703541 4.533561 4.422009 9.434064 5.597924 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001903 8.952579 7.852901 6.652477 27 C 8.630684 9.525117 9.274492 8.063492 6.994386 28 C 10.016994 10.909604 10.633865 9.402269 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323764 30 C 10.267617 11.364508 11.379548 10.294631 9.076255 31 C 8.911627 10.035006 10.112537 9.078760 7.825611 32 H 7.833498 8.262561 7.985591 7.237024 6.752390 33 H 9.006949 9.962065 10.018096 9.125010 8.078414 34 H 5.034721 5.924454 5.771272 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151402 36 H 2.939961 4.261350 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575011 7.312904 6.347456 42 H 11.860701 12.842024 12.663808 11.466456 10.364408 43 H 11.002208 12.151963 12.249967 11.210272 9.958381 44 H 7.010193 8.165105 8.485536 7.726567 6.498076 45 H 5.332105 6.430302 6.739189 6.041063 4.859685 46 H 6.416948 7.395893 7.258204 6.091588 4.864242 47 H 6.812167 7.961311 8.093342 7.110858 5.799153 48 H 7.819359 8.911868 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021511 3.488302 3.856527 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273032 9.075977 10.449152 11.099932 10.460596 38 H 9.977494 10.544080 11.929468 12.766786 12.311237 39 H 8.079411 8.103774 9.386942 10.526612 10.514694 40 H 5.843033 6.072486 7.416207 8.426699 8.268099 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709916 8.492808 5.178802 5.218628 37 H 9.080970 8.294907 9.184182 5.563713 6.814668 38 H 10.967074 9.010715 10.799627 6.946763 8.936831 39 H 9.377405 7.290243 9.403203 4.963138 8.061234 40 H 7.075563 6.407547 7.500482 2.706060 5.604040 41 H 3.371138 5.065893 4.067396 3.174848 4.530689 42 H 3.392059 7.756102 4.611530 6.933902 6.070355 43 H 2.137623 7.874466 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149643 2.621643 3.063677 47 H 4.435081 8.525005 6.747798 3.870363 2.518516 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735946 9.997402 7.251278 5.383593 42 H 11.086561 12.184469 13.837497 11.501686 9.447784 43 H 9.711805 11.111834 13.067888 11.482246 9.190492 44 H 5.969977 7.012840 8.966424 8.252746 6.073707 45 H 4.768280 5.425324 7.242685 6.626244 4.572185 46 H 5.815616 6.862952 8.427186 6.311200 3.969918 47 H 5.433508 7.012984 8.901669 7.516331 5.117782 48 H 6.732509 8.112565 9.909020 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457592 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947716081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403773266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000021 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1312. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000137 -0.000003189 -0.000002017 2 9 -0.000000451 -0.000001538 -0.000000857 3 9 0.000002236 0.000002961 0.000001421 4 8 0.000000684 0.000000799 0.000000364 5 7 -0.000002180 0.000000732 0.000000892 6 7 -0.000002193 0.000001339 0.000001529 7 7 -0.000002914 0.000002144 0.000002180 8 7 0.000000526 -0.000000960 -0.000000781 9 7 0.000000018 0.000001718 0.000001125 10 6 -0.000002818 0.000002509 0.000002170 11 6 -0.000002249 0.000001384 0.000001402 12 6 -0.000001536 -0.000000441 0.000000091 13 6 0.000000233 -0.000000103 -0.000000096 14 6 0.000000763 -0.000001321 -0.000000992 15 6 0.000002420 -0.000001058 -0.000001250 16 6 0.000000246 -0.000001599 -0.000001256 17 6 -0.000000489 -0.000002712 -0.000001723 18 6 -0.000000119 -0.000001528 -0.000000928 19 6 -0.000000087 0.000001198 0.000000678 20 6 -0.000000014 -0.000000869 -0.000000501 21 6 -0.000000784 -0.000001298 -0.000000606 22 6 -0.000000670 -0.000000696 -0.000000282 23 6 -0.000000033 0.000000499 0.000000348 24 6 0.000000755 0.000000933 0.000000532 25 6 0.000000813 0.000000230 0.000000018 26 6 0.000000503 0.000000347 0.000000108 27 6 0.000001321 0.000001455 0.000000606 28 6 0.000001602 0.000001838 0.000000839 29 6 0.000001221 0.000001142 0.000000463 30 6 0.000000576 -0.000000017 -0.000000175 31 6 0.000000170 -0.000000370 -0.000000278 32 1 -0.000003118 0.000003091 0.000002750 33 1 -0.000002328 0.000000809 0.000001090 34 1 0.000000568 0.000000461 0.000000230 35 1 0.000000373 -0.000001960 -0.000001392 36 1 -0.000000734 -0.000003406 -0.000002057 37 1 -0.000001422 -0.000002145 -0.000001105 38 1 -0.000001381 -0.000000991 -0.000000365 39 1 0.000001326 0.000001829 0.000000881 40 1 0.000001317 0.000000651 0.000000071 41 1 0.000001543 0.000002031 0.000000976 42 1 0.000001501 0.000001468 0.000000622 43 1 0.000000242 -0.000000608 -0.000000450 44 1 -0.000001888 -0.000000992 -0.000000272 45 1 -0.000001770 -0.000000689 0.000000000 46 1 0.000002806 -0.000000357 -0.000000896 47 1 0.000002831 -0.000001889 -0.000001907 48 1 0.000002721 -0.000000833 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000035 Search for a local minimum. Step number 159 out of a maximum of 270 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 159 DE= -5.59D-11 DEPred=-7.02D-12 R= 7.97D+00 Trust test= 7.97D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.16386937D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001614 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47101 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.637324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702271 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456005 9.486255 0.047737 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085108 11.153078 5.099841 6 7 0 2.101563 10.866821 5.939411 7 7 0 2.715601 12.471328 4.466384 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272243 11.916708 10 6 0 3.051860 11.684262 5.520922 11 6 0 1.469569 12.101883 4.227250 12 6 0 -0.145206 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518757 7.871974 5.797056 17 6 0 -2.201514 7.295687 8.059296 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421228 10.051808 22 6 0 0.857904 5.858352 10.892275 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253838 5.357311 8.966500 25 6 0 1.297086 5.919448 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021021 11.717453 5.999917 33 1 0 0.817806 12.487735 3.456415 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122441 36 1 0 -2.739548 7.102790 8.976852 37 1 0 -0.985788 6.855641 10.483152 38 1 0 0.698129 5.838353 11.965390 39 1 0 3.166893 4.942133 8.552155 40 1 0 1.457175 5.942058 7.062402 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539960 11.550722 0.427233 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494569 6.482806 3.647959 47 1 0 -2.270152 6.489641 3.598488 48 1 0 -1.344984 7.410121 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411576 3.866806 5.493761 2.823405 0.000000 6 N 5.907170 5.167366 6.061634 3.048716 1.349074 7 N 7.601606 5.285948 5.338772 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620228 13.034811 8.925612 10.063299 10 C 7.189292 5.813296 5.928071 3.984778 2.080283 11 C 6.561148 3.982411 5.028210 3.741047 1.345160 12 C 4.052704 3.007085 5.792977 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744771 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665366 10.768233 6.001722 6.949233 22 C 6.075626 9.886380 11.546411 6.880397 7.850990 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249934 9.830227 5.534753 7.064552 25 C 4.973133 7.935804 8.914524 4.405282 6.053751 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980750 6.887599 6.546446 4.704043 3.122217 33 H 6.737322 3.365109 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787050 37 H 4.427399 8.674009 11.298847 6.505012 7.192817 38 H 6.777673 10.747557 12.586809 7.899416 8.690905 39 H 7.115919 9.693866 9.668481 5.729900 7.404602 40 H 4.910859 7.321506 7.922406 3.570904 5.580754 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374232 44 H 4.113806 2.312375 6.121509 3.364315 2.072953 45 H 3.469325 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539692 2.600252 5.139531 47 H 3.519099 4.381246 6.627524 3.931325 5.937970 48 H 4.645657 3.477942 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063869 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329334 6.704326 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980249 7.992140 2.304926 7.760409 7.300745 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133336 10.263324 6.471871 1.163200 8.976755 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440138 8.698773 3.724341 4.831487 7.622067 22 C 7.152783 9.406092 4.867705 3.508833 8.222293 23 C 7.085739 9.284322 5.075383 2.592364 8.052062 24 C 6.288175 8.430510 4.238762 3.509920 7.248390 25 C 5.472131 7.641854 2.858101 4.832864 6.568533 26 C 3.967339 4.235142 4.396090 11.257933 4.550648 27 C 4.298805 4.257277 5.160078 11.410078 4.602544 28 C 5.365824 4.786297 6.515091 12.719893 5.417916 29 C 6.066665 5.267325 7.187959 13.816410 6.113391 30 C 5.836931 5.245075 6.664132 13.699680 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316529 9.512195 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843269 8.883928 3.348751 7.721523 8.153143 37 H 6.801976 9.024285 4.065720 5.637403 8.015105 38 H 7.972925 10.212818 5.828339 3.488893 9.013649 39 H 6.562262 8.578226 4.881150 3.491349 7.393099 40 H 5.092115 7.138229 2.510734 5.649224 6.155655 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974122 8.264397 14.814770 6.922389 43 H 6.641726 5.939029 7.426099 14.617252 6.859177 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843786 2.960709 9.583033 6.568127 47 H 6.614493 7.835277 3.473846 10.542458 7.681383 48 H 6.030951 6.810604 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159675 4.731831 4.781984 3.914749 4.692569 18 C 6.611851 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890328 9.230018 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284061 6.321247 6.463220 6.130105 6.765056 22 C 9.153053 7.397243 7.524126 7.324427 7.873304 23 C 9.153328 7.595888 7.556896 7.515571 7.904608 24 C 8.280387 6.770127 6.534344 6.570258 6.832687 25 C 7.315916 5.579845 5.285416 5.210334 5.525035 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685371 5.840861 4.953359 5.698312 37 H 8.525734 6.466291 6.754297 6.299340 7.053585 38 H 9.985276 8.252214 8.484233 8.258635 8.859308 39 H 8.535088 7.239704 6.881957 7.045995 7.166436 40 H 6.780980 5.113723 4.579153 4.582310 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228686 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516889 7.878090 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864280 8.200381 7.933934 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409046 7.713491 32 H 6.746703 7.906517 7.008223 8.765023 7.076467 33 H 5.678326 7.567045 7.153443 11.179732 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638179 13.544643 9.826012 44 H 3.363224 5.083679 4.955435 9.800542 6.064513 45 H 2.555789 3.869158 3.483054 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533567 4.422012 9.434064 5.597927 48 H 3.435154 5.727331 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952576 7.852908 6.652485 27 C 8.630673 9.525106 9.274490 8.063500 6.994395 28 C 10.016983 10.909594 10.633863 9.402276 8.360071 29 C 10.782017 11.775735 11.626897 10.449286 9.323772 30 C 10.267605 11.364497 11.379545 10.294637 9.076263 31 C 8.911615 10.034995 10.112534 9.078766 7.825618 32 H 7.833473 8.262539 7.985594 7.237054 6.752421 33 H 9.006926 9.962045 10.018096 9.125029 8.078434 34 H 5.034709 5.924444 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179263 8.957402 8.575009 7.312912 6.347466 42 H 11.860690 12.842013 12.663805 11.466463 10.364416 43 H 11.002196 12.151952 12.249963 11.210277 9.958388 44 H 7.010176 8.165090 8.485534 7.726579 6.498089 45 H 5.332084 6.430286 6.739187 6.041076 4.859700 46 H 6.416950 7.395894 7.258200 6.091580 4.864235 47 H 6.812177 7.961319 8.093342 7.110851 5.799146 48 H 7.819360 8.911868 8.890884 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996520 7.068747 33 H 3.021516 3.488308 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273012 9.075959 10.449133 11.099913 10.460576 38 H 9.977478 10.544065 11.929452 12.766770 12.311221 39 H 8.079425 8.103789 9.386957 10.526627 10.514707 40 H 5.843051 6.072507 7.416226 8.426717 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709911 8.492799 5.178800 5.218629 37 H 9.080950 8.294863 9.184142 5.563696 6.814661 38 H 10.967058 9.010677 10.799595 6.946750 8.936826 39 H 9.377418 7.290296 9.403238 4.963150 8.061238 40 H 7.075579 6.407603 7.500522 2.706084 5.604045 41 H 3.371138 5.065886 4.067403 3.174849 4.530690 42 H 3.392059 7.756092 4.611531 6.933903 6.070355 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621643 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735929 9.997387 7.251295 5.383615 42 H 11.086561 12.184450 13.837481 11.501701 9.447802 43 H 9.711802 11.111814 13.067872 11.482259 9.190506 44 H 5.969971 7.012809 8.966401 8.252767 6.073733 45 H 4.768273 5.425288 7.242660 6.626267 4.572216 46 H 5.815618 6.862956 8.427188 6.311189 3.969904 47 H 5.433515 7.012999 8.901681 7.516319 5.117765 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457599 6.095055 4.759626 4.398000 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950294951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406351978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3063 1607. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000332 -0.000003114 -0.000002006 2 9 -0.000000493 -0.000001487 -0.000000906 3 9 0.000002282 0.000002941 0.000001395 4 8 0.000000653 0.000000842 0.000000408 5 7 -0.000002031 0.000000752 0.000001034 6 7 -0.000002408 0.000001529 0.000001476 7 7 -0.000002834 0.000002394 0.000002164 8 7 0.000000352 -0.000000949 -0.000000713 9 7 0.000000033 0.000001689 0.000001141 10 6 -0.000002754 0.000002217 0.000002210 11 6 -0.000002547 0.000001091 0.000001340 12 6 -0.000001374 -0.000000272 0.000000115 13 6 0.000000060 -0.000000110 -0.000000123 14 6 0.000000847 -0.000001223 -0.000001054 15 6 0.000002361 -0.000001101 -0.000001290 16 6 0.000000485 -0.000001775 -0.000001121 17 6 -0.000000340 -0.000002761 -0.000001705 18 6 0.000000057 -0.000001550 -0.000001038 19 6 -0.000000007 0.000001181 0.000000758 20 6 -0.000000041 -0.000000817 -0.000000620 21 6 -0.000000803 -0.000001324 -0.000000700 22 6 -0.000000855 -0.000000627 -0.000000225 23 6 0.000000069 0.000000436 0.000000330 24 6 0.000000741 0.000000971 0.000000421 25 6 0.000000695 0.000000342 0.000000009 26 6 0.000000627 0.000000264 0.000000030 27 6 0.000001201 0.000001450 0.000000715 28 6 0.000001549 0.000001861 0.000000840 29 6 0.000001257 0.000001119 0.000000447 30 6 0.000000502 -0.000000003 -0.000000086 31 6 0.000000267 -0.000000421 -0.000000354 32 1 -0.000003061 0.000003105 0.000002773 33 1 -0.000002285 0.000000855 0.000001089 34 1 0.000000559 0.000000493 0.000000129 35 1 0.000000412 -0.000001985 -0.000001379 36 1 -0.000000814 -0.000003383 -0.000002034 37 1 -0.000001418 -0.000002204 -0.000001090 38 1 -0.000001387 -0.000001027 -0.000000329 39 1 0.000001363 0.000001846 0.000000884 40 1 0.000001342 0.000000649 0.000000157 41 1 0.000001540 0.000002036 0.000000972 42 1 0.000001504 0.000001472 0.000000604 43 1 0.000000238 -0.000000600 -0.000000454 44 1 -0.000001851 -0.000001043 -0.000000178 45 1 -0.000001744 -0.000000684 -0.000000072 46 1 0.000002822 -0.000000348 -0.000000886 47 1 0.000002842 -0.000001885 -0.000001902 48 1 0.000002719 -0.000000841 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000031 Search for a local minimum. Step number 160 out of a maximum of 270 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 160 DE= 5.09D-11 DEPred=-6.64D-12 R=-7.67D+00 Trust test=-7.67D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.88004964D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.079281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715612 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815388 4.272244 11.916710 10 6 0 3.051866 11.684258 5.520921 11 6 0 1.469578 12.101878 4.227244 12 6 0 -0.145203 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295686 8.059297 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743806 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857891 5.858326 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357339 8.966504 25 6 0 1.297099 5.919475 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606020 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021026 11.717448 5.999917 33 1 0 0.817819 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122445 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985812 6.855592 10.483150 38 1 0 0.698105 5.838306 11.965387 39 1 0 3.166917 4.942182 8.552161 40 1 0 1.457199 5.942104 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972771 11.058206 4.869080 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494572 6.482811 3.647959 47 1 0 -2.270156 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866807 5.493766 2.823403 0.000000 6 N 5.907173 5.167368 6.061644 3.048718 1.349074 7 N 7.601611 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228562 7.398127 2.731131 4.344012 9 N 9.345495 12.620231 13.034814 8.925615 10.063301 10 C 7.189295 5.813297 5.928080 3.984776 2.080283 11 C 6.561153 3.982412 5.028210 3.741040 1.345160 12 C 4.052708 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744768 3.804662 5.649726 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505576 12.144593 7.892484 9.066156 20 C 3.980358 7.582254 9.429882 4.688937 5.977463 21 C 4.701046 8.665378 10.768243 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151403 11.120801 6.682555 7.904204 24 C 6.290455 9.249929 9.830219 5.534747 7.064535 25 C 4.973135 7.935799 8.914514 4.405273 6.053732 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980752 6.887601 6.546458 4.704042 3.122217 33 H 6.737329 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787056 37 H 4.427397 8.674029 11.298864 6.505030 7.192854 38 H 6.777671 10.747573 12.586823 7.899431 8.690934 39 H 7.115921 9.693856 9.668465 5.729887 7.404572 40 H 4.910862 7.321494 7.922386 3.570881 5.580716 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113811 2.312376 6.121513 3.364315 2.072954 45 H 3.469330 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600253 5.139530 47 H 3.519094 4.381249 6.627520 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063870 11.132915 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819727 0.000000 11 C 2.203699 1.321466 5.613855 11.222026 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270290 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133337 10.263322 6.471872 1.163200 8.976753 20 C 5.554458 7.784805 2.454832 5.389838 6.772981 21 C 6.440161 8.698796 3.724344 4.831487 7.622090 22 C 7.152803 9.406112 4.867707 3.508833 8.222314 23 C 7.085740 9.284320 5.075384 2.592364 8.052060 24 C 6.288154 8.430485 4.238761 3.509921 7.248364 25 C 5.472107 7.641828 2.858099 4.832865 6.568506 26 C 3.967344 4.235141 4.396091 11.257936 4.550651 27 C 4.298813 4.257277 5.160077 11.410080 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836936 5.245079 6.664133 13.699683 6.073660 31 C 4.857163 4.749572 5.331944 12.486022 5.343220 32 H 2.100370 2.150389 6.316527 9.512192 1.081578 33 H 3.231201 2.149868 6.099335 12.167841 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843273 8.883934 3.348751 7.721525 8.153148 37 H 6.802015 9.024327 4.065725 5.637402 8.015146 38 H 7.972957 10.212852 5.828342 3.488893 9.013684 39 H 6.562225 8.578183 4.881148 3.491350 7.393054 40 H 5.092070 7.138181 2.510730 5.649224 6.155605 41 H 4.081898 4.318743 4.905996 10.595725 4.391004 42 H 7.004640 5.974128 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970293 4.054737 10.892420 4.124868 45 H 2.521960 4.199696 2.742489 9.135009 3.758380 46 H 5.586613 6.843781 2.960711 9.583037 6.568125 47 H 6.614493 7.835274 3.473845 10.542459 7.681382 48 H 6.030955 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264086 8.881979 8.853050 8.890329 9.230020 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463232 6.130109 6.765053 22 C 9.153072 7.397258 7.524137 7.324430 7.873302 23 C 9.153328 7.595891 7.556899 7.515573 7.904610 24 C 8.280367 6.770116 6.534338 6.570257 6.832692 25 C 7.315894 5.579831 5.285408 5.210332 5.525040 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953359 5.698309 37 H 8.525773 6.466322 6.754316 6.299346 7.053581 38 H 9.985307 8.252237 8.484248 8.258640 8.859305 39 H 8.535052 7.239683 6.881944 7.045992 7.166443 40 H 6.780938 5.113695 4.579135 4.582306 4.737389 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111664 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732448 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906519 7.008223 8.765020 7.076466 33 H 5.678327 7.567052 7.153446 11.179732 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544646 9.826014 44 H 3.363226 5.083684 4.955438 9.800544 6.064516 45 H 2.555790 3.869164 3.483058 8.044731 4.413091 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422009 9.434064 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652477 27 C 8.630684 9.525116 9.274492 8.063492 6.994386 28 C 10.016993 10.909603 10.633865 9.402269 8.360062 29 C 10.782027 11.775745 11.626900 10.449280 9.323764 30 C 10.267616 11.364507 11.379547 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825611 32 H 7.833496 8.262559 7.985591 7.237025 6.752392 33 H 9.006948 9.962064 10.018096 9.125011 8.078415 34 H 5.034720 5.924453 5.771272 4.663887 3.474742 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575010 7.312904 6.347456 42 H 11.860700 12.842023 12.663807 11.466456 10.364408 43 H 11.002207 12.151963 12.249966 11.210272 9.958381 44 H 7.010193 8.165105 8.485536 7.726568 6.498077 45 H 5.332104 6.430301 6.739189 6.041064 4.859685 46 H 6.416948 7.395893 7.258204 6.091587 4.864242 47 H 6.812167 7.961311 8.093342 7.110858 5.799153 48 H 7.819359 8.911868 8.890887 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021511 3.488302 3.856526 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273031 9.075976 10.449151 11.099931 10.460595 38 H 9.977493 10.544080 11.929467 12.766785 12.311236 39 H 8.079412 8.103774 9.386942 10.526613 10.514695 40 H 5.843034 6.072487 7.416208 8.426700 8.268100 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492807 5.178802 5.218628 37 H 9.080970 8.294905 9.184180 5.563713 6.814668 38 H 10.967073 9.010713 10.799625 6.946763 8.936831 39 H 9.377406 7.290246 9.403205 4.963138 8.061234 40 H 7.075564 6.407550 7.500484 2.706061 5.604040 41 H 3.371138 5.065893 4.067396 3.174848 4.530689 42 H 3.392059 7.756102 4.611530 6.933902 6.070355 43 H 2.137623 7.874466 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261332 7.302312 6.149643 2.621643 3.063677 47 H 4.435082 8.525005 6.747798 3.870363 2.518516 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251279 5.383593 42 H 11.086561 12.184468 13.837496 11.501687 9.447785 43 H 9.711805 11.111833 13.067887 11.482247 9.190492 44 H 5.969976 7.012838 8.966423 8.252748 6.073709 45 H 4.768279 5.425322 7.242684 6.626245 4.572186 46 H 5.815616 6.862952 8.427186 6.311199 3.969917 47 H 5.433509 7.012984 8.901669 7.516330 5.117781 48 H 6.732510 8.112565 9.909020 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947975086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404032262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000186 -0.000003177 -0.000002021 2 9 -0.000000456 -0.000001534 -0.000000857 3 9 0.000002243 0.000002960 0.000001415 4 8 0.000000666 0.000000793 0.000000377 5 7 -0.000002109 0.000000716 0.000000933 6 7 -0.000002260 0.000001373 0.000001459 7 7 -0.000002862 0.000002203 0.000002150 8 7 0.000000470 -0.000000964 -0.000000731 9 7 -0.000000032 0.000001747 0.000001080 10 6 -0.000002819 0.000002453 0.000002223 11 6 -0.000002341 0.000001324 0.000001425 12 6 -0.000001509 -0.000000412 0.000000103 13 6 0.000000237 -0.000000097 -0.000000108 14 6 0.000000758 -0.000001315 -0.000001011 15 6 0.000002424 -0.000001051 -0.000001249 16 6 0.000000329 -0.000001625 -0.000001236 17 6 -0.000000473 -0.000002726 -0.000001687 18 6 -0.000000054 -0.000001520 -0.000001006 19 6 0.000000169 0.000001047 0.000000904 20 6 -0.000000022 -0.000000876 -0.000000483 21 6 -0.000000806 -0.000001277 -0.000000695 22 6 -0.000000825 -0.000000627 -0.000000226 23 6 -0.000000110 0.000000543 0.000000272 24 6 0.000000767 0.000000950 0.000000354 25 6 0.000000733 0.000000270 0.000000014 26 6 0.000000506 0.000000344 0.000000104 27 6 0.000001301 0.000001460 0.000000617 28 6 0.000001602 0.000001832 0.000000849 29 6 0.000001220 0.000001146 0.000000456 30 6 0.000000565 -0.000000014 -0.000000167 31 6 0.000000196 -0.000000390 -0.000000278 32 1 -0.000003106 0.000003099 0.000002747 33 1 -0.000002322 0.000000818 0.000001081 34 1 0.000000574 0.000000464 0.000000217 35 1 0.000000370 -0.000001961 -0.000001393 36 1 -0.000000739 -0.000003405 -0.000002058 37 1 -0.000001404 -0.000002155 -0.000001098 38 1 -0.000001363 -0.000001003 -0.000000323 39 1 0.000001363 0.000001808 0.000000893 40 1 0.000001326 0.000000645 0.000000094 41 1 0.000001543 0.000002033 0.000000972 42 1 0.000001501 0.000001469 0.000000618 43 1 0.000000241 -0.000000607 -0.000000453 44 1 -0.000001886 -0.000000998 -0.000000269 45 1 -0.000001774 -0.000000682 -0.000000013 46 1 0.000002804 -0.000000356 -0.000000896 47 1 0.000002829 -0.000001890 -0.000001906 48 1 0.000002720 -0.000000835 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000031 Search for a local minimum. Step number 161 out of a maximum of 270 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 161 DE= -3.18D-12 DEPred=-6.08D-12 R= 5.24D-01 Trust test= 5.24D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.90774401D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001581 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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-1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03922 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33853 -0.00000 0.00000 -0.00000 -0.00000 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00000 -0.00000 -1.81029 D66 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.299361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702271 2 9 0 -2.021074 10.794846 2.824870 3 9 0 2.456005 9.486255 0.047737 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085108 11.153078 5.099841 6 7 0 2.101562 10.866820 5.939412 7 7 0 2.715602 12.471327 4.466385 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815388 4.272244 11.916708 10 6 0 3.051859 11.684262 5.520923 11 6 0 1.469569 12.101883 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374614 7.097052 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295687 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017360 4.743806 11.213988 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421229 10.051808 22 6 0 0.857905 5.858353 10.892275 23 6 0 2.035993 5.322359 10.351025 24 6 0 2.253838 5.357311 8.966499 25 6 0 1.297086 5.919447 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385403 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717453 5.999919 33 1 0 0.817807 12.487735 3.456415 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102790 8.976852 37 1 0 -0.985787 6.855643 10.483152 38 1 0 0.698130 5.838355 11.965390 39 1 0 3.166892 4.942132 8.552155 40 1 0 1.457175 5.942057 7.062402 41 1 0 1.969916 8.712425 2.474867 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539961 11.550722 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281772 10.076399 6.174459 46 1 0 -0.494568 6.482806 3.647959 47 1 0 -2.270152 6.489641 3.598487 48 1 0 -1.344984 7.410121 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493761 2.823404 0.000000 6 N 5.907169 5.167367 6.061635 3.048716 1.349074 7 N 7.601606 5.285949 5.338773 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620228 13.034811 8.925612 10.063299 10 C 7.189291 5.813296 5.928072 3.984778 2.080283 11 C 6.561147 3.982412 5.028210 3.741046 1.345160 12 C 4.052703 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744771 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284954 19 C 8.184973 11.505573 12.144591 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665366 10.768233 6.001721 6.949231 22 C 6.075626 9.886380 11.546411 6.880397 7.850989 23 C 6.760273 10.151400 11.120799 6.682552 7.904201 24 C 6.290453 9.249934 9.830227 5.534754 7.064552 25 C 4.973133 7.935804 8.914524 4.405282 6.053751 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636489 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980749 6.887600 6.546448 4.704043 3.122217 33 H 6.737322 3.365110 4.828215 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787049 37 H 4.427398 8.674009 11.298846 6.505011 7.192815 38 H 6.777673 10.747557 12.586808 7.899416 8.690903 39 H 7.115919 9.693866 9.668481 5.729901 7.404603 40 H 4.910859 7.321507 7.922407 3.570904 5.580755 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113806 2.312375 6.121509 3.364315 2.072953 45 H 3.469324 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539692 2.600253 5.139531 47 H 3.519100 4.381246 6.627524 3.931325 5.937969 48 H 4.645657 3.477942 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063868 11.132916 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819728 0.000000 11 C 2.203699 1.321466 5.613856 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329335 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992139 2.304926 7.760409 7.300743 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133335 10.263323 6.471872 1.163200 8.976754 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440136 8.698771 3.724341 4.831488 7.622065 22 C 7.152781 9.406090 4.867705 3.508834 8.222291 23 C 7.085738 9.284321 5.075383 2.592365 8.052060 24 C 6.288175 8.430509 4.238762 3.509920 7.248389 25 C 5.472130 7.641854 2.858101 4.832864 6.568533 26 C 3.967339 4.235142 4.396090 11.257934 4.550649 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245076 6.664132 13.699681 6.073656 31 C 4.857159 4.749571 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316528 9.512193 1.081578 33 H 3.231201 2.149868 6.099335 12.167840 3.146228 34 H 3.226169 4.967928 1.880402 8.087025 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883927 3.348751 7.721523 8.153142 37 H 6.801973 9.024283 4.065719 5.637403 8.015102 38 H 7.972923 10.212815 5.828339 3.488893 9.013646 39 H 6.562262 8.578226 4.881150 3.491349 7.393099 40 H 5.092115 7.138230 2.510734 5.649224 6.155656 41 H 4.081889 4.318743 4.905997 10.595723 4.390999 42 H 7.004633 5.974123 8.264397 14.814770 6.922390 43 H 6.641727 5.939030 7.426099 14.617252 6.859179 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843786 2.960709 9.583033 6.568126 47 H 6.614492 7.835277 3.473846 10.542459 7.681383 48 H 6.030951 6.810604 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890328 9.230018 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284060 6.321246 6.463220 6.130105 6.765056 22 C 9.153051 7.397242 7.524126 7.324427 7.873304 23 C 9.153327 7.595888 7.556896 7.515571 7.904608 24 C 8.280387 6.770128 6.534344 6.570258 6.832687 25 C 7.315916 5.579845 5.285416 5.210334 5.525035 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497784 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525732 6.466290 6.754296 6.299339 7.053585 38 H 9.985274 8.252213 8.484233 8.258635 8.859308 39 H 8.535088 7.239705 6.881957 7.045995 7.166436 40 H 6.780980 5.113724 4.579154 4.582310 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322071 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864280 8.200381 7.933934 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746702 7.906515 7.008221 8.765021 7.076465 33 H 5.678326 7.567045 7.153442 11.179732 8.001357 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363225 5.083679 4.955435 9.800542 6.064513 45 H 2.555789 3.869157 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520714 5.052545 47 H 2.703543 4.533567 4.422012 9.434064 5.597927 48 H 3.435154 5.727332 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952577 7.852908 6.652485 27 C 8.630673 9.525106 9.274490 8.063500 6.994395 28 C 10.016982 10.909593 10.633863 9.402277 8.360071 29 C 10.782016 11.775735 11.626897 10.449287 9.323772 30 C 10.267604 11.364497 11.379545 10.294637 9.076263 31 C 8.911615 10.034995 10.112534 9.078766 7.825618 32 H 7.833470 8.262536 7.985592 7.237053 6.752420 33 H 9.006925 9.962044 10.018095 9.125029 8.078434 34 H 5.034709 5.924444 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179263 8.957402 8.575009 7.312912 6.347466 42 H 11.860689 12.842013 12.663805 11.466463 10.364416 43 H 11.002196 12.151952 12.249963 11.210278 9.958388 44 H 7.010175 8.165090 8.485534 7.726579 6.498090 45 H 5.332084 6.430285 6.739187 6.041077 4.859701 46 H 6.416950 7.395894 7.258200 6.091580 4.864235 47 H 6.812177 7.961319 8.093342 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996522 7.068749 33 H 3.021516 3.488307 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273012 9.075958 10.449132 11.099912 10.460575 38 H 9.977478 10.544064 11.929452 12.766769 12.311220 39 H 8.079425 8.103790 9.386958 10.526627 10.514708 40 H 5.843052 6.072508 7.416227 8.426717 8.268116 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709909 8.492799 5.178800 5.218629 37 H 9.080950 8.294859 9.184141 5.563696 6.814661 38 H 10.967058 9.010673 10.799594 6.946749 8.936826 39 H 9.377418 7.290296 9.403238 4.963151 8.061238 40 H 7.075580 6.407603 7.500522 2.706085 5.604045 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735928 9.997387 7.251295 5.383616 42 H 11.086560 12.184449 13.837480 11.501702 9.447802 43 H 9.711802 11.111813 13.067871 11.482260 9.190507 44 H 5.969971 7.012808 8.966401 8.252768 6.073734 45 H 4.768272 5.425287 7.242659 6.626268 4.572217 46 H 5.815618 6.862956 8.427189 6.311189 3.969904 47 H 5.433516 7.012999 8.901681 7.516319 5.117764 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457599 6.095055 4.759627 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950327727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406384754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1453 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000303 -0.000003123 -0.000002005 2 9 -0.000000486 -0.000001491 -0.000000908 3 9 0.000002274 0.000002943 0.000001401 4 8 0.000000661 0.000000842 0.000000399 5 7 -0.000002052 0.000000759 0.000001004 6 7 -0.000002368 0.000001505 0.000001521 7 7 -0.000002880 0.000002357 0.000002172 8 7 0.000000375 -0.000000955 -0.000000717 9 7 0.000000044 0.000001682 0.000001152 10 6 -0.000002753 0.000002245 0.000002185 11 6 -0.000002493 0.000001141 0.000001326 12 6 -0.000001393 -0.000000289 0.000000112 13 6 0.000000070 -0.000000125 -0.000000109 14 6 0.000000844 -0.000001230 -0.000001047 15 6 0.000002361 -0.000001102 -0.000001289 16 6 0.000000439 -0.000001746 -0.000001162 17 6 -0.000000340 -0.000002759 -0.000001707 18 6 0.000000022 -0.000001552 -0.000000995 19 6 -0.000000096 0.000001233 0.000000678 20 6 -0.000000044 -0.000000816 -0.000000621 21 6 -0.000000774 -0.000001338 -0.000000676 22 6 -0.000000782 -0.000000662 -0.000000247 23 6 0.000000055 0.000000444 0.000000328 24 6 0.000000744 0.000000961 0.000000504 25 6 0.000000719 0.000000325 0.000000035 26 6 0.000000625 0.000000271 0.000000037 27 6 0.000001221 0.000001445 0.000000701 28 6 0.000001555 0.000001861 0.000000831 29 6 0.000001256 0.000001119 0.000000449 30 6 0.000000508 -0.000000004 -0.000000094 31 6 0.000000235 -0.000000403 -0.000000351 32 1 -0.000003073 0.000003101 0.000002771 33 1 -0.000002283 0.000000846 0.000001098 34 1 0.000000557 0.000000493 0.000000135 35 1 0.000000412 -0.000001983 -0.000001379 36 1 -0.000000809 -0.000003383 -0.000002041 37 1 -0.000001427 -0.000002198 -0.000001087 38 1 -0.000001386 -0.000001025 -0.000000351 39 1 0.000001349 0.000001853 0.000000889 40 1 0.000001344 0.000000650 0.000000136 41 1 0.000001542 0.000002034 0.000000975 42 1 0.000001504 0.000001471 0.000000607 43 1 0.000000240 -0.000000602 -0.000000452 44 1 -0.000001854 -0.000001039 -0.000000185 45 1 -0.000001748 -0.000000687 -0.000000056 46 1 0.000002825 -0.000000349 -0.000000885 47 1 0.000002843 -0.000001883 -0.000001901 48 1 0.000002719 -0.000000838 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000028 Search for a local minimum. Step number 162 out of a maximum of 270 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 162 DE= 1.14D-11 DEPred=-6.30D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.64708169D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001473 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47101 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 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0.00000 0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.526219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486243 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089401 6.421203 10.051807 22 6 0 0.857892 5.858328 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385399 10.606020 0.126387 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021025 11.717449 5.999917 33 1 0 0.817818 12.487729 3.456407 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102789 8.976852 37 1 0 -0.985810 6.855596 10.483150 38 1 0 0.698106 5.838309 11.965387 39 1 0 3.166915 4.942178 8.552161 40 1 0 1.457197 5.942101 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886770 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972771 11.058205 4.869080 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482810 3.647960 47 1 0 -2.270155 6.489645 3.598493 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061644 3.048718 1.349074 7 N 7.601610 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228562 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928079 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741041 1.345160 12 C 4.052708 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744768 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758312 4.030754 5.284958 19 C 8.184974 11.505576 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429883 4.688937 5.977463 21 C 4.701046 8.665378 10.768242 6.001732 6.949253 22 C 6.075625 9.886391 11.546420 6.880407 7.851008 23 C 6.760274 10.151403 11.120801 6.682555 7.904204 24 C 6.290455 9.249930 9.830219 5.534747 7.064537 25 C 4.973135 7.935799 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546457 4.704042 3.122217 33 H 6.737328 3.365110 4.828211 4.230248 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243010 3.360719 4.108190 36 H 2.451637 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674028 11.298862 6.505029 7.192852 38 H 6.777672 10.747572 12.586823 7.899430 8.690932 39 H 7.115921 9.693857 9.668466 5.729888 7.404575 40 H 4.910862 7.321495 7.922388 3.570883 5.580719 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063871 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270289 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440160 8.698795 3.724343 4.831487 7.622089 22 C 7.152803 9.406112 4.867707 3.508834 8.222313 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288156 8.430488 4.238761 3.509921 7.248367 25 C 5.472110 7.641831 2.858099 4.832865 6.568509 26 C 3.967343 4.235141 4.396091 11.257936 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602550 28 C 5.365832 4.786300 6.515091 12.719896 5.417923 29 C 6.066673 5.267330 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857162 4.749571 5.331944 12.486022 5.343219 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843272 8.883934 3.348751 7.721525 8.153147 37 H 6.802013 9.024324 4.065724 5.637402 8.015144 38 H 7.972955 10.212850 5.828342 3.488893 9.013682 39 H 6.562228 8.578187 4.881148 3.491350 7.393058 40 H 5.092074 7.138185 2.510730 5.649224 6.155610 41 H 4.081897 4.318743 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843781 2.960711 9.583036 6.568125 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230020 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284082 6.321264 6.463231 6.130109 6.765053 22 C 9.153071 7.397257 7.524136 7.324430 7.873302 23 C 9.153329 7.595891 7.556899 7.515573 7.904609 24 C 8.280369 6.770117 6.534338 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699151 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525771 6.466320 6.754314 6.299346 7.053581 38 H 9.985306 8.252236 8.484247 8.258640 8.859305 39 H 8.535055 7.239685 6.881945 7.045992 7.166443 40 H 6.780941 5.113697 4.579136 4.582306 4.737388 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732448 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424510 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765021 7.076467 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844925 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001902 8.952579 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016992 10.909603 10.633865 9.402270 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267615 11.364507 11.379547 10.294631 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985593 7.237028 6.752394 33 H 9.006947 9.962063 10.018097 9.125013 8.078416 34 H 5.034719 5.924453 5.771272 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347457 42 H 11.860700 12.842022 12.663807 11.466457 10.364409 43 H 11.002207 12.151962 12.249966 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091587 4.864241 47 H 6.812168 7.961311 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426512 6.208423 6.996529 7.068753 33 H 3.021511 3.488302 3.856527 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099930 10.460594 38 H 9.977492 10.544079 11.929466 12.766785 12.311235 39 H 8.079413 8.103775 9.386944 10.526614 10.514696 40 H 5.843035 6.072489 7.416209 8.426701 8.268101 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493331 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492806 5.178801 5.218628 37 H 9.080968 8.294902 9.184178 5.563712 6.814668 38 H 10.967073 9.010711 10.799624 6.946762 8.936830 39 H 9.377407 7.290251 9.403208 4.963139 8.061234 40 H 7.075565 6.407554 7.500487 2.706063 5.604040 41 H 3.371138 5.065893 4.067396 3.174848 4.530689 42 H 3.392059 7.756101 4.611530 6.933902 6.070355 43 H 2.137623 7.874465 3.951330 6.553312 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261332 7.302312 6.149643 2.621643 3.063677 47 H 4.435082 8.525006 6.747798 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325003 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303564 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997400 7.251280 5.383595 42 H 11.086561 12.184467 13.837496 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190493 44 H 5.969976 7.012836 8.966422 8.252749 6.073710 45 H 4.768278 5.425320 7.242682 6.626247 4.572189 46 H 5.815617 6.862952 8.427186 6.311198 3.969915 47 H 5.433509 7.012985 8.901670 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947959973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404017139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000018 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000138 -0.000003191 -0.000002014 2 9 -0.000000451 -0.000001537 -0.000000860 3 9 0.000002234 0.000002961 0.000001421 4 8 0.000000679 0.000000797 0.000000362 5 7 -0.000002175 0.000000724 0.000000898 6 7 -0.000002202 0.000001351 0.000001522 7 7 -0.000002910 0.000002157 0.000002183 8 7 0.000000528 -0.000000964 -0.000000778 9 7 0.000000010 0.000001722 0.000001118 10 6 -0.000002815 0.000002493 0.000002170 11 6 -0.000002256 0.000001374 0.000001404 12 6 -0.000001531 -0.000000435 0.000000096 13 6 0.000000237 -0.000000101 -0.000000096 14 6 0.000000765 -0.000001321 -0.000000997 15 6 0.000002420 -0.000001056 -0.000001251 16 6 0.000000246 -0.000001597 -0.000001255 17 6 -0.000000494 -0.000002712 -0.000001716 18 6 -0.000000115 -0.000001527 -0.000000934 19 6 -0.000000053 0.000001179 0.000000708 20 6 -0.000000013 -0.000000871 -0.000000494 21 6 -0.000000791 -0.000001295 -0.000000620 22 6 -0.000000695 -0.000000688 -0.000000275 23 6 -0.000000036 0.000000500 0.000000343 24 6 0.000000760 0.000000937 0.000000508 25 6 0.000000802 0.000000238 0.000000014 26 6 0.000000505 0.000000346 0.000000105 27 6 0.000001317 0.000001455 0.000000607 28 6 0.000001606 0.000001836 0.000000838 29 6 0.000001218 0.000001143 0.000000464 30 6 0.000000577 -0.000000017 -0.000000175 31 6 0.000000171 -0.000000373 -0.000000278 32 1 -0.000003117 0.000003092 0.000002749 33 1 -0.000002329 0.000000810 0.000001085 34 1 0.000000568 0.000000462 0.000000229 35 1 0.000000374 -0.000001960 -0.000001392 36 1 -0.000000734 -0.000003405 -0.000002060 37 1 -0.000001419 -0.000002150 -0.000001106 38 1 -0.000001381 -0.000000995 -0.000000358 39 1 0.000001333 0.000001829 0.000000882 40 1 0.000001319 0.000000653 0.000000075 41 1 0.000001542 0.000002031 0.000000976 42 1 0.000001501 0.000001468 0.000000621 43 1 0.000000242 -0.000000608 -0.000000451 44 1 -0.000001887 -0.000000993 -0.000000271 45 1 -0.000001770 -0.000000686 -0.000000002 46 1 0.000002806 -0.000000356 -0.000000895 47 1 0.000002830 -0.000001889 -0.000001906 48 1 0.000002721 -0.000000833 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000031 Search for a local minimum. Step number 163 out of a maximum of 270 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 163 DE= -1.91D-11 DEPred=-5.53D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.56286145D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.660103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980906 6.702271 2 9 0 -2.021073 10.794847 2.824870 3 9 0 2.456005 9.486254 0.047737 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101563 10.866822 5.939411 7 7 0 2.715602 12.471328 4.466383 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272242 11.916708 10 6 0 3.051860 11.684263 5.520922 11 6 0 1.469569 12.101883 4.227249 12 6 0 -0.145206 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374614 7.097053 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887686 7.036533 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089390 6.421226 10.051808 22 6 0 0.857904 5.858350 10.892275 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253839 5.357312 8.966500 25 6 0 1.297087 5.919449 8.134983 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385403 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717454 5.999917 33 1 0 0.817807 12.487735 3.456414 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243731 8.952911 4.122441 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985789 6.855638 10.483152 38 1 0 0.698127 5.838350 11.965390 39 1 0 3.166894 4.942136 8.552155 40 1 0 1.457177 5.942061 7.062403 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533519 10.963864 -0.886766 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281771 10.076400 6.174459 46 1 0 -0.494568 6.482807 3.647959 47 1 0 -2.270151 6.489641 3.598488 48 1 0 -1.344984 7.410121 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493761 2.823405 0.000000 6 N 5.907170 5.167366 6.061635 3.048716 1.349074 7 N 7.601606 5.285948 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063300 10 C 7.189291 5.813296 5.928072 3.984778 2.080283 11 C 6.561147 3.982411 5.028210 3.741046 1.345160 12 C 4.052703 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744771 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665367 10.768234 6.001722 6.949234 22 C 6.075626 9.886381 11.546412 6.880398 7.850992 23 C 6.760273 10.151400 11.120799 6.682553 7.904203 24 C 6.290453 9.249933 9.830227 5.534753 7.064552 25 C 4.973133 7.935804 8.914523 4.405281 6.053751 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980749 6.887600 6.546448 4.704043 3.122217 33 H 6.737322 3.365109 4.828215 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787050 37 H 4.427399 8.674011 11.298848 6.505013 7.192819 38 H 6.777673 10.747559 12.586810 7.899417 8.690907 39 H 7.115919 9.693865 9.668480 5.729900 7.404601 40 H 4.910859 7.321505 7.922405 3.570902 5.580752 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113806 2.312375 6.121510 3.364315 2.072953 45 H 3.469324 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600252 5.139531 47 H 3.519100 4.381247 6.627524 3.931325 5.937969 48 H 4.645657 3.477943 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063870 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819730 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830599 3.157551 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980249 7.992140 2.304926 7.760409 7.300744 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133337 10.263325 6.471871 1.163200 8.976756 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440140 8.698775 3.724341 4.831487 7.622069 22 C 7.152785 9.406094 4.867705 3.508833 8.222295 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288175 8.430509 4.238762 3.509920 7.248389 25 C 5.472130 7.641853 2.858101 4.832864 6.568532 26 C 3.967339 4.235142 4.396091 11.257934 4.550648 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245075 6.664132 13.699681 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512196 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090364 3.317868 10.925757 6.120402 36 H 6.843268 8.883928 3.348751 7.721523 8.153143 37 H 6.801978 9.024288 4.065720 5.637403 8.015107 38 H 7.972928 10.212820 5.828339 3.488893 9.013652 39 H 6.562261 8.578224 4.881150 3.491349 7.393097 40 H 5.092113 7.138227 2.510733 5.649224 6.155653 41 H 4.081890 4.318743 4.905997 10.595722 4.391000 42 H 7.004633 5.974123 8.264397 14.814770 6.922390 43 H 6.641726 5.939029 7.426099 14.617252 6.859178 44 H 3.260949 3.970292 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843785 2.960709 9.583033 6.568127 47 H 6.614493 7.835276 3.473845 10.542458 7.681383 48 H 6.030952 6.810604 4.158687 11.273440 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952775 2.505892 1.501818 2.481155 17 C 7.159675 4.731831 4.781984 3.914749 4.692569 18 C 6.611851 4.330137 4.227554 3.662337 4.346442 19 C 10.264087 8.881977 8.853047 8.890328 9.230017 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284063 6.321248 6.463221 6.130106 6.765055 22 C 9.153054 7.397244 7.524127 7.324427 7.873303 23 C 9.153328 7.595889 7.556897 7.515571 7.904607 24 C 8.280387 6.770127 6.534344 6.570257 6.832687 25 C 7.315915 5.579844 5.285415 5.210333 5.525035 26 C 3.187444 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690719 3.804158 4.784550 4.699154 29 C 4.497783 5.047838 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685370 5.840861 4.953359 5.698313 37 H 8.525737 6.466293 6.754298 6.299340 7.053585 38 H 9.985278 8.252216 8.484234 8.258636 8.859307 39 H 8.535087 7.239703 6.881956 7.045994 7.166436 40 H 6.780978 5.113721 4.579152 4.582310 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838666 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746703 7.906516 7.008223 8.765024 7.076467 33 H 5.678326 7.567045 7.153443 11.179733 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363224 5.083678 4.955435 9.800542 6.064514 45 H 2.555789 3.869158 3.483054 8.044730 4.413089 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533567 4.422012 9.434063 5.597926 48 H 3.435154 5.727331 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001894 8.952577 7.852908 6.652484 27 C 8.630674 9.525107 9.274490 8.063499 6.994395 28 C 10.016983 10.909594 10.633863 9.402276 8.360071 29 C 10.782017 11.775736 11.626897 10.449286 9.323772 30 C 10.267606 11.364498 11.379545 10.294636 9.076262 31 C 8.911616 10.034996 10.112534 9.078766 7.825617 32 H 7.833474 8.262540 7.985595 7.237053 6.752420 33 H 9.006928 9.962047 10.018096 9.125029 8.078433 34 H 5.034710 5.924444 5.771269 4.663893 3.474750 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179264 8.957403 8.575009 7.312912 6.347465 42 H 11.860690 12.842014 12.663805 11.466463 10.364415 43 H 11.002197 12.151953 12.249964 11.210277 9.958387 44 H 7.010177 8.165091 8.485535 7.726578 6.498089 45 H 5.332086 6.430287 6.739187 6.041076 4.859700 46 H 6.416949 7.395893 7.258200 6.091580 4.864234 47 H 6.812176 7.961318 8.093341 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996521 7.068748 33 H 3.021515 3.488307 3.856530 3.849268 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273014 9.075960 10.449134 11.099914 10.460577 38 H 9.977479 10.544066 11.929453 12.766771 12.311222 39 H 8.079424 8.103788 9.386956 10.526626 10.514706 40 H 5.843050 6.072506 7.416225 8.426716 8.268114 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330320 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749547 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917605 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827503 8.709910 8.492799 5.178800 5.218629 37 H 9.080952 8.294865 9.184145 5.563697 6.814662 38 H 10.967059 9.010680 10.799598 6.946750 8.936827 39 H 9.377417 7.290294 9.403236 4.963149 8.061237 40 H 7.075578 6.407600 7.500520 2.706082 5.604044 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070354 43 H 2.137623 7.874460 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735930 9.997388 7.251294 5.383614 42 H 11.086560 12.184451 13.837482 11.501700 9.447801 43 H 9.711802 11.111815 13.067873 11.482258 9.190506 44 H 5.969971 7.012811 8.966403 8.252767 6.073732 45 H 4.768272 5.425291 7.242662 6.626266 4.572215 46 H 5.815618 6.862956 8.427188 6.311189 3.969904 47 H 5.433515 7.012998 8.901680 7.516319 5.117765 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457598 6.095054 4.759626 4.397999 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190806 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950140858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406197888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000016 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2435 583. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1102 583. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000312 -0.000003121 -0.000002020 2 9 -0.000000470 -0.000001496 -0.000000914 3 9 0.000002272 0.000002943 0.000001399 4 8 0.000000657 0.000000844 0.000000387 5 7 -0.000002035 0.000000765 0.000000990 6 7 -0.000002376 0.000001510 0.000001501 7 7 -0.000002870 0.000002366 0.000002147 8 7 0.000000370 -0.000000962 -0.000000679 9 7 0.000000015 0.000001702 0.000001126 10 6 -0.000002763 0.000002229 0.000002218 11 6 -0.000002515 0.000001130 0.000001348 12 6 -0.000001396 -0.000000292 0.000000113 13 6 0.000000092 -0.000000103 -0.000000114 14 6 0.000000835 -0.000001244 -0.000001042 15 6 0.000002369 -0.000001100 -0.000001287 16 6 0.000000437 -0.000001745 -0.000001141 17 6 -0.000000315 -0.000002765 -0.000001717 18 6 0.000000046 -0.000001555 -0.000001014 19 6 0.000000096 0.000001118 0.000000846 20 6 -0.000000049 -0.000000814 -0.000000621 21 6 -0.000000794 -0.000001323 -0.000000727 22 6 -0.000000899 -0.000000609 -0.000000209 23 6 0.000000002 0.000000475 0.000000292 24 6 0.000000747 0.000000978 0.000000355 25 6 0.000000680 0.000000344 0.000000025 26 6 0.000000619 0.000000277 0.000000033 27 6 0.000001216 0.000001448 0.000000705 28 6 0.000001568 0.000001849 0.000000839 29 6 0.000001249 0.000001125 0.000000444 30 6 0.000000508 -0.000000004 -0.000000095 31 6 0.000000228 -0.000000408 -0.000000326 32 1 -0.000003063 0.000003104 0.000002773 33 1 -0.000002283 0.000000842 0.000001096 34 1 0.000000553 0.000000490 0.000000147 35 1 0.000000410 -0.000001981 -0.000001381 36 1 -0.000000809 -0.000003386 -0.000002034 37 1 -0.000001425 -0.000002210 -0.000001088 38 1 -0.000001384 -0.000001040 -0.000000324 39 1 0.000001379 0.000001849 0.000000891 40 1 0.000001349 0.000000657 0.000000153 41 1 0.000001539 0.000002036 0.000000972 42 1 0.000001504 0.000001471 0.000000603 43 1 0.000000239 -0.000000601 -0.000000454 44 1 -0.000001851 -0.000001041 -0.000000189 45 1 -0.000001747 -0.000000684 -0.000000060 46 1 0.000002820 -0.000000348 -0.000000886 47 1 0.000002840 -0.000001886 -0.000001902 48 1 0.000002719 -0.000000839 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000038 Search for a local minimum. Step number 164 out of a maximum of 270 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 164 DE= 5.14D-11 DEPred=-4.66D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.12709629D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002070 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.058482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702273 2 9 0 -2.021071 10.794856 2.824871 3 9 0 2.455993 9.486236 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085115 11.153080 5.099839 6 7 0 2.101567 10.866824 5.939413 7 7 0 2.715615 12.471317 4.466375 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815387 4.272244 11.916711 10 6 0 3.051868 11.684258 5.520919 11 6 0 1.469581 12.101876 4.227241 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387756 8.319440 4.369448 15 6 0 -1.374620 7.097059 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421191 10.051807 22 6 0 0.857885 5.858315 10.892274 23 6 0 2.035993 5.322359 10.351028 24 6 0 2.253857 5.357350 8.966506 25 6 0 1.297104 5.919486 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021028 11.717448 5.999916 33 1 0 0.817823 12.487726 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102788 8.976852 37 1 0 -0.985822 6.855573 10.483149 38 1 0 0.698095 5.838286 11.965386 39 1 0 3.166926 4.942201 8.552164 40 1 0 1.457208 5.942123 7.062412 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533511 10.963852 -0.886772 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972770 11.058207 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494573 6.482812 3.647960 47 1 0 -2.270157 6.489648 3.598496 48 1 0 -1.344993 7.410126 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866806 5.493768 2.823403 0.000000 6 N 5.907175 5.167367 6.061648 3.048719 1.349074 7 N 7.601613 5.285948 5.338777 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034815 8.925616 10.063302 10 C 7.189297 5.813296 5.928083 3.984775 2.080283 11 C 6.561156 3.982411 5.028210 3.741038 1.345160 12 C 4.052710 3.007085 5.792980 2.422947 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744767 3.804663 5.649723 2.944306 5.024139 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868545 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505577 12.144594 7.892485 9.066158 20 C 3.980358 7.582254 9.429883 4.688938 5.977465 21 C 4.701045 8.665383 10.768247 6.001738 6.949264 22 C 6.075625 9.886395 11.546424 6.880411 7.851017 23 C 6.760274 10.151404 11.120802 6.682556 7.904205 24 C 6.290455 9.249927 9.830216 5.534744 7.064529 25 C 4.973136 7.935796 8.914511 4.405269 6.053725 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846447 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980754 6.887601 6.546462 4.704042 3.122217 33 H 6.737332 3.365109 4.828209 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787059 37 H 4.427397 8.674036 11.298871 6.505037 7.192870 38 H 6.777671 10.747578 12.586830 7.899437 8.690947 39 H 7.115922 9.693851 9.668459 5.729881 7.404560 40 H 4.910864 7.321488 7.922379 3.570872 5.580701 41 H 6.562426 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374236 44 H 4.113813 2.312376 6.121515 3.364315 2.072954 45 H 3.469332 3.842017 6.736501 2.721300 2.045092 46 H 4.222534 4.647729 5.539681 2.600253 5.139530 47 H 3.519091 4.381250 6.627517 3.931325 5.937969 48 H 4.645652 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063872 11.132916 7.617553 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980255 7.992148 2.304925 7.760411 7.300751 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554460 7.784806 2.454832 5.389839 6.772983 21 C 6.440171 8.698807 3.724345 4.831487 7.622101 22 C 7.152813 9.406122 4.867708 3.508834 8.222324 23 C 7.085742 9.284322 5.075384 2.592364 8.052062 24 C 6.288147 8.430477 4.238760 3.509921 7.248355 25 C 5.472099 7.641819 2.858098 4.832865 6.568497 26 C 3.967345 4.235141 4.396091 11.257938 4.550652 27 C 4.298815 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719898 5.417926 29 C 6.066675 5.267331 7.187959 13.816415 6.113401 30 C 5.836938 5.245079 6.664133 13.699685 6.073661 31 C 4.857164 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149867 6.099334 12.167842 3.146228 34 H 3.226170 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843276 8.883938 3.348751 7.721526 8.153151 37 H 6.802032 9.024345 4.065727 5.637402 8.015165 38 H 7.972971 10.212867 5.828343 3.488893 9.013700 39 H 6.562211 8.578167 4.881147 3.491350 7.393038 40 H 5.092053 7.138163 2.510728 5.649224 6.155587 41 H 4.081901 4.318743 4.905996 10.595727 4.391006 42 H 7.004643 5.974129 8.264396 14.814774 6.922400 43 H 6.641732 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521959 4.199696 2.742488 9.135010 3.758380 46 H 5.586614 6.843779 2.960712 9.583038 6.568124 47 H 6.614494 7.835273 3.473844 10.542459 7.681382 48 H 6.030956 6.810602 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731838 4.781987 3.914749 4.692565 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264087 8.881980 8.853051 8.890330 9.230021 20 C 7.309189 5.297185 5.226718 4.916641 5.465132 21 C 8.284093 6.321272 6.463236 6.130110 6.765052 22 C 9.153081 7.397265 7.524141 7.324431 7.873301 23 C 9.153329 7.595892 7.556900 7.515573 7.904610 24 C 8.280360 6.770112 6.534335 6.570256 6.832693 25 C 7.315886 5.579826 5.285405 5.210331 5.525042 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047840 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803420 5.819471 34 H 4.344882 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078767 5.685379 5.840864 4.953358 5.698308 37 H 8.525790 6.466335 6.754323 6.299349 7.053579 38 H 9.985321 8.252247 8.484254 8.258642 8.859303 39 H 8.535039 7.239674 6.881939 7.045990 7.166446 40 H 6.780922 5.113683 4.579127 4.582304 4.737392 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111662 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814728 4.228688 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409051 7.713494 32 H 6.746702 7.906521 7.008225 8.765021 7.076468 33 H 5.678327 7.567055 7.153448 11.179733 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544648 9.826015 44 H 3.363226 5.083686 4.955440 9.800545 6.064517 45 H 2.555791 3.869167 3.483059 8.044732 4.413092 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703540 4.533559 4.422008 9.434064 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525120 9.274493 8.063490 6.994383 28 C 10.016997 10.909608 10.633866 9.402266 8.360059 29 C 10.782031 11.775750 11.626901 10.449277 9.323761 30 C 10.267620 11.364511 11.379548 10.294628 9.076253 31 C 8.911631 10.035009 10.112538 9.078758 7.825608 32 H 7.833508 8.262571 7.985593 7.237016 6.752382 33 H 9.006957 9.962072 10.018098 9.125004 8.078407 34 H 5.034724 5.924457 5.771273 4.663885 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842027 12.663809 11.466454 10.364405 43 H 11.002212 12.151967 12.249967 11.210270 9.958378 44 H 7.010199 8.165110 8.485537 7.726564 6.498072 45 H 5.332112 6.430308 6.739190 6.041058 4.859679 46 H 6.416947 7.395892 7.258204 6.091590 4.864244 47 H 6.812163 7.961308 8.093341 7.110860 5.799155 48 H 7.819359 8.911868 8.890888 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208427 6.996532 7.068755 33 H 3.021508 3.488300 3.856525 3.849265 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273038 9.075983 10.449158 11.099939 10.460602 38 H 9.977499 10.544086 11.929474 12.766792 12.311242 39 H 8.079406 8.103768 9.386937 10.526607 10.514689 40 H 5.843027 6.072479 7.416200 8.426693 8.268093 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100333 4.723514 3.483238 0.000000 36 H 7.827506 8.709918 8.492811 5.178803 5.218628 37 H 9.080977 8.294924 9.184196 5.563719 6.814671 38 H 10.967079 9.010730 10.799638 6.946768 8.936833 39 H 9.377401 7.290228 9.403192 4.963133 8.061232 40 H 7.075558 6.407530 7.500469 2.706052 5.604038 41 H 3.371138 5.065896 4.067394 3.174847 4.530688 42 H 3.392059 7.756105 4.611528 6.933902 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639877 2.570029 45 H 4.094747 4.608418 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149640 2.621643 3.063677 47 H 4.435082 8.525005 6.747796 3.870362 2.518517 48 H 3.081858 7.766876 5.619697 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735952 9.997407 7.251273 5.383585 42 H 11.086561 12.184476 13.837503 11.501682 9.447778 43 H 9.711805 11.111840 13.067894 11.482242 9.190486 44 H 5.969978 7.012850 8.966432 8.252739 6.073698 45 H 4.768282 5.425336 7.242693 6.626236 4.572174 46 H 5.815615 6.862950 8.427185 6.311202 3.969921 47 H 5.433506 7.012979 8.901665 7.516335 5.117787 48 H 6.732508 8.112564 9.909019 8.020445 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524338 6.457591 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946961370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403018583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2933 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3421 1021. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000174 -0.000003185 -0.000002032 2 9 -0.000000460 -0.000001538 -0.000000857 3 9 0.000002234 0.000002968 0.000001416 4 8 0.000000639 0.000000792 0.000000367 5 7 -0.000002067 0.000000655 0.000000946 6 7 -0.000002298 0.000001386 0.000001387 7 7 -0.000002811 0.000002211 0.000002127 8 7 0.000000471 -0.000000955 -0.000000761 9 7 0.000000006 0.000001728 0.000001113 10 6 -0.000002840 0.000002453 0.000002264 11 6 -0.000002371 0.000001339 0.000001485 12 6 -0.000001509 -0.000000423 0.000000124 13 6 0.000000291 -0.000000079 -0.000000115 14 6 0.000000734 -0.000001345 -0.000000998 15 6 0.000002442 -0.000001043 -0.000001241 16 6 0.000000355 -0.000001623 -0.000001210 17 6 -0.000000557 -0.000002713 -0.000001655 18 6 -0.000000048 -0.000001488 -0.000001105 19 6 -0.000000166 0.000001241 0.000000608 20 6 -0.000000002 -0.000000900 -0.000000444 21 6 -0.000000795 -0.000001284 -0.000000602 22 6 -0.000000577 -0.000000743 -0.000000304 23 6 -0.000000016 0.000000490 0.000000367 24 6 0.000000749 0.000000931 0.000000606 25 6 0.000000827 0.000000213 0.000000011 26 6 0.000000490 0.000000362 0.000000113 27 6 0.000001291 0.000001472 0.000000615 28 6 0.000001627 0.000001816 0.000000857 29 6 0.000001202 0.000001158 0.000000459 30 6 0.000000572 -0.000000017 -0.000000179 31 6 0.000000223 -0.000000406 -0.000000259 32 1 -0.000003102 0.000003105 0.000002740 33 1 -0.000002337 0.000000818 0.000001060 34 1 0.000000575 0.000000467 0.000000231 35 1 0.000000363 -0.000001964 -0.000001393 36 1 -0.000000733 -0.000003414 -0.000002041 37 1 -0.000001420 -0.000002127 -0.000001107 38 1 -0.000001381 -0.000000977 -0.000000367 39 1 0.000001309 0.000001823 0.000000882 40 1 0.000001305 0.000000647 0.000000075 41 1 0.000001542 0.000002035 0.000000969 42 1 0.000001502 0.000001470 0.000000616 43 1 0.000000242 -0.000000606 -0.000000457 44 1 -0.000001882 -0.000000993 -0.000000286 45 1 -0.000001778 -0.000000669 -0.000000021 46 1 0.000002791 -0.000000353 -0.000000900 47 1 0.000002824 -0.000001895 -0.000001910 48 1 0.000002720 -0.000000837 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000047 Search for a local minimum. Step number 165 out of a maximum of 270 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 165 DE= -6.14D-11 DEPred=-1.06D-11 R= 5.80D+00 Trust test= 5.80D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.71172829D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.609968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702270 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486258 0.047739 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085107 11.153078 5.099842 6 7 0 2.101561 10.866819 5.939412 7 7 0 2.715600 12.471329 4.466387 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272244 11.916708 10 6 0 3.051858 11.684262 5.520924 11 6 0 1.469567 12.101884 4.227252 12 6 0 -0.145207 10.402449 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374614 7.097051 3.444430 16 6 0 -1.518757 7.871972 5.797056 17 6 0 -2.201514 7.295687 8.059295 18 6 0 -0.887685 7.036532 7.763086 19 6 0 3.017360 4.743806 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089386 6.421235 10.051808 22 6 0 0.857908 5.858359 10.892275 23 6 0 2.035992 5.322359 10.351024 24 6 0 2.253835 5.357305 8.966498 25 6 0 1.297083 5.919442 8.134981 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343976 9.807278 0.734079 29 6 0 0.385404 10.606027 0.126391 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021019 11.717453 5.999920 33 1 0 0.817806 12.487736 3.456417 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102790 8.976852 37 1 0 -0.985781 6.855654 10.483152 38 1 0 0.698135 5.838366 11.965390 39 1 0 3.166887 4.942122 8.552153 40 1 0 1.457170 5.942046 7.062400 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533520 10.963867 -0.886765 43 1 0 -1.539961 11.550721 0.427233 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494568 6.482805 3.647958 47 1 0 -2.270151 6.489640 3.598486 48 1 0 -1.344982 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241341 4.794557 0.000000 5 N 5.411574 3.866807 5.493760 2.823404 0.000000 6 N 5.907168 5.167367 6.061633 3.048715 1.349074 7 N 7.601605 5.285949 5.338772 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620227 13.034810 8.925611 10.063298 10 C 7.189290 5.813296 5.928070 3.984778 2.080283 11 C 6.561146 3.982412 5.028210 3.741047 1.345160 12 C 4.052702 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985711 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246394 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184972 11.505572 12.144590 7.892480 9.066153 20 C 3.980358 7.582249 9.429882 4.688935 5.977459 21 C 4.701046 8.665364 10.768231 6.001719 6.949226 22 C 6.075626 9.886378 11.546408 6.880394 7.850984 23 C 6.760272 10.151399 11.120799 6.682552 7.904200 24 C 6.290453 9.249935 9.830229 5.534755 7.064555 25 C 4.973133 7.935806 8.914526 4.405284 6.053755 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629768 32 H 7.980748 6.887600 6.546446 4.704043 3.122217 33 H 6.737321 3.365111 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264065 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787048 37 H 4.427399 8.674004 11.298842 6.505007 7.192806 38 H 6.777673 10.747554 12.586805 7.899412 8.690896 39 H 7.115919 9.693869 9.668485 5.729904 7.404609 40 H 4.910858 7.321509 7.922411 3.570909 5.580763 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113806 2.312374 6.121508 3.364315 2.072953 45 H 3.469323 3.842015 6.736498 2.721303 2.045092 46 H 4.222537 4.647729 5.539693 2.600253 5.139531 47 H 3.519101 4.381246 6.627526 3.931325 5.937970 48 H 4.645658 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377215 0.000000 9 N 9.063867 11.132915 7.617550 0.000000 10 C 1.321517 1.358158 5.693468 9.819726 0.000000 11 C 2.203699 1.321466 5.613856 11.222025 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270287 4.339885 2.937315 9.935285 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702620 6.830600 3.157551 10.329334 6.704326 16 C 4.700646 6.391755 1.303979 8.880387 5.958214 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189652 7.306771 1.376115 6.856585 6.492202 19 C 8.133334 10.263322 6.471871 1.163200 8.976752 20 C 5.554454 7.784803 2.454832 5.389837 6.772978 21 C 6.440130 8.698765 3.724340 4.831487 7.622058 22 C 7.152776 9.406085 4.867704 3.508833 8.222285 23 C 7.085737 9.284320 5.075383 2.592364 8.052059 24 C 6.288178 8.430514 4.238762 3.509920 7.248393 25 C 5.472135 7.641858 2.858102 4.832864 6.568537 26 C 3.967339 4.235142 4.396090 11.257932 4.550648 27 C 4.298804 4.257277 5.160078 11.410077 4.602544 28 C 5.365823 4.786297 6.515091 12.719892 5.417916 29 C 6.066665 5.267326 7.187959 13.816409 6.113391 30 C 5.836931 5.245076 6.664132 13.699679 6.073656 31 C 4.857159 4.749571 5.331942 12.486018 5.343217 32 H 2.100370 2.150388 6.316528 9.512192 1.081578 33 H 3.231201 2.149868 6.099336 12.167839 3.146228 34 H 3.226168 4.967929 1.880402 8.087024 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883926 3.348751 7.721522 8.153140 37 H 6.801964 9.024273 4.065718 5.637403 8.015092 38 H 7.972915 10.212807 5.828338 3.488892 9.013638 39 H 6.562269 8.578234 4.881151 3.491348 7.393107 40 H 5.092124 7.138239 2.510735 5.649224 6.155666 41 H 4.081887 4.318743 4.905997 10.595721 4.390998 42 H 7.004631 5.974123 8.264396 14.814769 6.922389 43 H 6.641726 5.939030 7.426099 14.617251 6.859178 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586611 6.843787 2.960709 9.583032 6.568127 47 H 6.614492 7.835277 3.473846 10.542459 7.681383 48 H 6.030951 6.810605 4.158687 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781984 3.914749 4.692569 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264084 8.881976 8.853046 8.890327 9.230017 20 C 7.309185 5.297180 5.226715 4.916640 5.465132 21 C 8.284054 6.321242 6.463217 6.130104 6.765056 22 C 9.153046 7.397238 7.524124 7.324426 7.873304 23 C 9.153326 7.595887 7.556896 7.515571 7.904607 24 C 8.280391 6.770130 6.534346 6.570258 6.832686 25 C 7.315920 5.579848 5.285418 5.210334 5.525034 26 C 3.187446 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497784 5.047837 4.346676 5.135768 5.140035 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525723 6.466283 6.754292 6.299338 7.053586 38 H 9.985267 8.252208 8.484229 8.258634 8.859309 39 H 8.535095 7.239709 6.881960 7.045996 7.166435 40 H 6.780989 5.113730 4.579158 4.582311 4.737377 41 H 3.848327 3.800557 2.722160 3.875285 3.838668 42 H 5.322071 6.092903 5.430977 6.189674 6.111668 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717060 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451318 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451643 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206266 6.707140 27 C 4.869414 7.215875 6.518809 10.425978 7.312500 28 C 6.129794 8.516888 7.878089 11.758717 8.697225 29 C 6.577030 8.976718 8.525325 12.815132 9.497480 30 C 5.864280 8.200380 7.933933 12.645330 9.045844 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746702 7.906514 7.008220 8.765020 7.076464 33 H 5.678326 7.567044 7.153441 11.179731 8.001356 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781905 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584666 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765880 4.026426 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570261 43 H 6.509120 8.763068 8.638178 13.544642 9.826011 44 H 3.363224 5.083678 4.955434 9.800541 6.064513 45 H 2.555789 3.869156 3.483053 8.044729 4.413087 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533569 4.422013 9.434064 5.597927 48 H 3.435154 5.727332 5.397952 10.191623 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402901 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969633 9.001890 8.952576 7.852910 6.652487 27 C 8.630671 9.525104 9.274489 8.063502 6.994397 28 C 10.016980 10.909591 10.633862 9.402278 8.360073 29 C 10.782014 11.775733 11.626897 10.449288 9.323774 30 C 10.267602 11.364494 11.379544 10.294638 9.076264 31 C 8.911612 10.034992 10.112533 9.078768 7.825620 32 H 7.833463 8.262529 7.985591 7.237058 6.752425 33 H 9.006920 9.962039 10.018094 9.125033 8.078438 34 H 5.034707 5.924441 5.771268 4.663894 3.474753 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179261 8.957400 8.575008 7.312914 6.347468 42 H 11.860687 12.842010 12.663805 11.466465 10.364418 43 H 11.002193 12.151950 12.249963 11.210279 9.958389 44 H 7.010172 8.165087 8.485534 7.726582 6.498093 45 H 5.332079 6.430282 6.739186 6.041079 4.859704 46 H 6.416950 7.395894 7.258200 6.091579 4.864233 47 H 6.812179 7.961321 8.093342 7.110850 5.799144 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208414 6.996521 7.068748 33 H 3.021517 3.488308 3.856532 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273008 9.075954 10.449128 11.099908 10.460571 38 H 9.977475 10.544061 11.929448 12.766766 12.311217 39 H 8.079428 8.103793 9.386961 10.526630 10.514710 40 H 5.843056 6.072512 7.416231 8.426721 8.268119 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259850 47 H 4.009940 4.749549 5.680974 6.004337 5.435866 48 H 2.665377 3.207380 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962749 4.917606 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827502 8.709908 8.492797 5.178799 5.218630 37 H 9.080945 8.294849 9.184132 5.563692 6.814659 38 H 10.967054 9.010664 10.799587 6.946746 8.936825 39 H 9.377421 7.290305 9.403244 4.963153 8.061239 40 H 7.075583 6.407613 7.500530 2.706090 5.604046 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756092 4.611532 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571485 44 H 2.793322 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550678 3.053243 46 H 4.261334 7.302313 6.149651 2.621643 3.063677 47 H 4.435081 8.525006 6.747801 3.870364 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325018 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963367 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735924 9.997383 7.251299 5.383620 42 H 11.086560 12.184445 13.837477 11.501705 9.447806 43 H 9.711802 11.111809 13.067868 11.482262 9.190510 44 H 5.969971 7.012801 8.966396 8.252773 6.073740 45 H 4.768271 5.425280 7.242654 6.626273 4.572224 46 H 5.815619 6.862957 8.427189 6.311187 3.969901 47 H 5.433517 7.013002 8.901684 7.516317 5.117761 48 H 6.732514 8.112567 9.909021 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540651 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9951180310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9407237313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000031 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1345 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000318 -0.000003120 -0.000001987 2 9 -0.000000508 -0.000001477 -0.000000903 3 9 0.000002282 0.000002938 0.000001400 4 8 0.000000669 0.000000840 0.000000411 5 7 -0.000002063 0.000000766 0.000001041 6 7 -0.000002380 0.000001527 0.000001551 7 7 -0.000002887 0.000002385 0.000002227 8 7 0.000000365 -0.000000954 -0.000000718 9 7 0.000000032 0.000001684 0.000001142 10 6 -0.000002723 0.000002223 0.000002128 11 6 -0.000002498 0.000001103 0.000001269 12 6 -0.000001378 -0.000000256 0.000000110 13 6 0.000000009 -0.000000158 -0.000000108 14 6 0.000000880 -0.000001192 -0.000001069 15 6 0.000002343 -0.000001103 -0.000001294 16 6 0.000000451 -0.000001765 -0.000001165 17 6 -0.000000310 -0.000002764 -0.000001713 18 6 0.000000031 -0.000001575 -0.000000939 19 6 0.000000096 0.000001129 0.000000850 20 6 -0.000000051 -0.000000805 -0.000000638 21 6 -0.000000813 -0.000001322 -0.000000731 22 6 -0.000000974 -0.000000574 -0.000000196 23 6 0.000000074 0.000000431 0.000000314 24 6 0.000000757 0.000000976 0.000000331 25 6 0.000000650 0.000000377 0.000000000 26 6 0.000000643 0.000000248 0.000000032 27 6 0.000001218 0.000001439 0.000000707 28 6 0.000001527 0.000001880 0.000000822 29 6 0.000001273 0.000001108 0.000000453 30 6 0.000000501 -0.000000002 -0.000000080 31 6 0.000000253 -0.000000404 -0.000000396 32 1 -0.000003077 0.000003097 0.000002775 33 1 -0.000002278 0.000000853 0.000001100 34 1 0.000000561 0.000000496 0.000000115 35 1 0.000000420 -0.000001984 -0.000001376 36 1 -0.000000813 -0.000003373 -0.000002058 37 1 -0.000001405 -0.000002220 -0.000001087 38 1 -0.000001381 -0.000001035 -0.000000313 39 1 0.000001384 0.000001840 0.000000884 40 1 0.000001353 0.000000645 0.000000158 41 1 0.000001544 0.000002032 0.000000977 42 1 0.000001504 0.000001469 0.000000609 43 1 0.000000239 -0.000000602 -0.000000449 44 1 -0.000001857 -0.000001043 -0.000000166 45 1 -0.000001744 -0.000000690 -0.000000060 46 1 0.000002836 -0.000000351 -0.000000881 47 1 0.000002847 -0.000001881 -0.000001899 48 1 0.000002720 -0.000000839 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000041 Search for a local minimum. Step number 166 out of a maximum of 270 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 166 DE= 1.55D-11 DEPred=-1.61D-11 R=-9.60D-01 Trust test=-9.60D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.23353984D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.049447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486241 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715612 12.471320 4.466377 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051866 11.684259 5.520920 11 6 0 1.469578 12.101878 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743806 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421200 10.051807 22 6 0 0.857890 5.858324 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357340 8.966504 25 6 0 1.297100 5.919477 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021026 11.717449 5.999917 33 1 0 0.817819 12.487728 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102789 8.976853 37 1 0 -0.985814 6.855589 10.483150 38 1 0 0.698103 5.838302 11.965387 39 1 0 3.166918 4.942185 8.552161 40 1 0 1.457200 5.942107 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972771 11.058206 4.869081 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866807 5.493766 2.823403 0.000000 6 N 5.907173 5.167368 6.061645 3.048718 1.349074 7 N 7.601611 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189295 5.813297 5.928080 3.984776 2.080283 11 C 6.561153 3.982411 5.028210 3.741040 1.345160 12 C 4.052708 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758311 4.030754 5.284959 19 C 8.184974 11.505577 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701046 8.665380 10.768243 6.001734 6.949256 22 C 6.075625 9.886392 11.546421 6.880408 7.851011 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249929 9.830218 5.534746 7.064534 25 C 4.973135 7.935799 8.914514 4.405272 6.053731 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980752 6.887601 6.546458 4.704042 3.122217 33 H 6.737329 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787056 37 H 4.427397 8.674031 11.298865 6.505031 7.192857 38 H 6.777671 10.747574 12.586824 7.899432 8.690936 39 H 7.115921 9.693855 9.668463 5.729886 7.404570 40 H 4.910862 7.321493 7.922385 3.570880 5.580714 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113811 2.312377 6.121514 3.364315 2.072954 45 H 3.469330 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539683 2.600252 5.139530 47 H 3.519094 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980253 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492206 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389839 6.772982 21 C 6.440163 8.698798 3.724344 4.831487 7.622093 22 C 7.152806 9.406115 4.867707 3.508834 8.222316 23 C 7.085741 9.284321 5.075384 2.592364 8.052062 24 C 6.288154 8.430484 4.238761 3.509921 7.248363 25 C 5.472107 7.641827 2.858099 4.832865 6.568505 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836937 5.245078 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843273 8.883935 3.348751 7.721526 8.153148 37 H 6.802018 9.024330 4.065725 5.637402 8.015150 38 H 7.972960 10.212855 5.828342 3.488893 9.013687 39 H 6.562223 8.578181 4.881148 3.491350 7.393052 40 H 5.092068 7.138179 2.510729 5.649224 6.155603 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611854 4.330141 4.227557 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230020 20 C 7.309189 5.297184 5.226718 4.916641 5.465132 21 C 8.284085 6.321266 6.463232 6.130109 6.765053 22 C 9.153074 7.397260 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280366 6.770116 6.534338 6.570256 6.832692 25 C 7.315893 5.579831 5.285408 5.210332 5.525040 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953358 5.698309 37 H 8.525776 6.466324 6.754317 6.299347 7.053581 38 H 9.985310 8.252239 8.484249 8.258640 8.859304 39 H 8.535050 7.239682 6.881943 7.045991 7.166443 40 H 6.780936 5.113693 4.579134 4.582305 4.737389 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099553 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906519 7.008223 8.765021 7.076467 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638182 13.544647 9.826015 44 H 3.363226 5.083684 4.955439 9.800544 6.064516 45 H 2.555790 3.869164 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422008 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001904 8.952580 7.852901 6.652477 27 C 8.630684 9.525117 9.274492 8.063492 6.994386 28 C 10.016994 10.909604 10.633865 9.402268 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323764 30 C 10.267617 11.364508 11.379548 10.294631 9.076255 31 C 8.911628 10.035006 10.112537 9.078760 7.825611 32 H 7.833498 8.262562 7.985593 7.237024 6.752391 33 H 9.006950 9.962066 10.018097 9.125010 8.078414 34 H 5.034721 5.924454 5.771273 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957412 8.575010 7.312904 6.347455 42 H 11.860701 12.842024 12.663808 11.466456 10.364407 43 H 11.002208 12.151964 12.249967 11.210272 9.958381 44 H 7.010194 8.165106 8.485537 7.726568 6.498076 45 H 5.332105 6.430303 6.739189 6.041063 4.859685 46 H 6.416948 7.395893 7.258203 6.091587 4.864242 47 H 6.812166 7.961310 8.093341 7.110857 5.799153 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273032 9.075977 10.449152 11.099933 10.460596 38 H 9.977494 10.544081 11.929468 12.766787 12.311238 39 H 8.079411 8.103773 9.386941 10.526612 10.514694 40 H 5.843033 6.072486 7.416206 8.426698 8.268099 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686162 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967858 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492807 5.178802 5.218628 37 H 9.080971 8.294908 9.184183 5.563714 6.814669 38 H 10.967075 9.010716 10.799628 6.946764 8.936831 39 H 9.377405 7.290244 9.403203 4.963137 8.061234 40 H 7.075563 6.407547 7.500482 2.706060 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621643 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735946 9.997402 7.251278 5.383592 42 H 11.086561 12.184470 13.837498 11.501686 9.447784 43 H 9.711805 11.111835 13.067889 11.482246 9.190491 44 H 5.969976 7.012841 8.966425 8.252747 6.073707 45 H 4.768279 5.425325 7.242686 6.626244 4.572185 46 H 5.815617 6.862952 8.427185 6.311199 3.969917 47 H 5.433508 7.012983 8.901668 7.516330 5.117781 48 H 6.732510 8.112565 9.909020 8.020442 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457592 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947669986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403727166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2435 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000109 -0.000003198 -0.000002022 2 9 -0.000000437 -0.000001547 -0.000000857 3 9 0.000002224 0.000002965 0.000001427 4 8 0.000000692 0.000000797 0.000000351 5 7 -0.000002205 0.000000734 0.000000848 6 7 -0.000002156 0.000001311 0.000001558 7 7 -0.000002946 0.000002099 0.000002180 8 7 0.000000559 -0.000000971 -0.000000776 9 7 -0.000000032 0.000001750 0.000001080 10 6 -0.000002820 0.000002549 0.000002158 11 6 -0.000002201 0.000001439 0.000001412 12 6 -0.000001557 -0.000000464 0.000000087 13 6 0.000000263 -0.000000100 -0.000000086 14 6 0.000000751 -0.000001340 -0.000000982 15 6 0.000002424 -0.000001058 -0.000001247 16 6 0.000000193 -0.000001571 -0.000001271 17 6 -0.000000495 -0.000002706 -0.000001735 18 6 -0.000000146 -0.000001523 -0.000000912 19 6 0.000000074 0.000001099 0.000000819 20 6 -0.000000019 -0.000000867 -0.000000509 21 6 -0.000000773 -0.000001299 -0.000000603 22 6 -0.000000695 -0.000000684 -0.000000267 23 6 -0.000000145 0.000000564 0.000000266 24 6 0.000000759 0.000000935 0.000000483 25 6 0.000000823 0.000000217 0.000000032 26 6 0.000000492 0.000000360 0.000000112 27 6 0.000001339 0.000001454 0.000000591 28 6 0.000001620 0.000001830 0.000000835 29 6 0.000001215 0.000001145 0.000000464 30 6 0.000000586 -0.000000018 -0.000000190 31 6 0.000000138 -0.000000358 -0.000000258 32 1 -0.000003123 0.000003088 0.000002750 33 1 -0.000002332 0.000000799 0.000001095 34 1 0.000000564 0.000000458 0.000000246 35 1 0.000000369 -0.000001955 -0.000001394 36 1 -0.000000729 -0.000003409 -0.000002054 37 1 -0.000001428 -0.000002139 -0.000001100 38 1 -0.000001369 -0.000000995 -0.000000357 39 1 0.000001337 0.000001821 0.000000891 40 1 0.000001319 0.000000651 0.000000060 41 1 0.000001542 0.000002031 0.000000977 42 1 0.000001500 0.000001468 0.000000622 43 1 0.000000242 -0.000000609 -0.000000450 44 1 -0.000001890 -0.000000987 -0.000000284 45 1 -0.000001773 -0.000000690 0.000000013 46 1 0.000002805 -0.000000357 -0.000000896 47 1 0.000002830 -0.000001888 -0.000001907 48 1 0.000002721 -0.000000830 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000041 Search for a local minimum. Step number 167 out of a maximum of 270 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 167 DE= -7.73D-11 DEPred=-1.05D-11 R= 7.37D+00 Trust test= 7.37D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.86726642D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 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0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.731534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794845 2.824870 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101562 10.866822 5.939410 7 7 0 2.715599 12.471330 4.466383 8 7 0 -0.528668 7.361634 6.475024 9 7 0 3.815387 4.272241 11.916707 10 6 0 3.051858 11.684265 5.520921 11 6 0 1.469567 12.101884 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097052 3.444431 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743803 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089387 6.421231 10.051808 22 6 0 0.857906 5.858355 10.892276 23 6 0 2.035992 5.322357 10.351025 24 6 0 2.253836 5.357307 8.966499 25 6 0 1.297084 5.919444 8.134982 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328127 2.028195 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385404 10.606026 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717456 5.999916 33 1 0 0.817804 12.487736 3.456415 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985784 6.855647 10.483152 38 1 0 0.698132 5.838358 11.965390 39 1 0 3.166889 4.942126 8.552154 40 1 0 1.457172 5.942052 7.062401 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869079 45 1 0 -0.281772 10.076399 6.174459 46 1 0 -0.494567 6.482806 3.647960 47 1 0 -2.270150 6.489640 3.598487 48 1 0 -1.344982 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866805 5.493760 2.823405 0.000000 6 N 5.907169 5.167366 6.061633 3.048716 1.349074 7 N 7.601605 5.285947 5.338771 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925611 10.063301 10 C 7.189291 5.813295 5.928070 3.984779 2.080283 11 C 6.561146 3.982410 5.028209 3.741048 1.345160 12 C 4.052702 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030751 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066157 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665365 10.768232 6.001720 6.949231 22 C 6.075626 9.886380 11.546410 6.880396 7.850989 23 C 6.760273 10.151400 11.120799 6.682552 7.904203 24 C 6.290453 9.249934 9.830228 5.534754 7.064556 25 C 4.973133 7.935805 8.914525 4.405283 6.053755 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082923 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980749 6.887599 6.546445 4.704044 3.122217 33 H 6.737320 3.365109 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674007 11.298845 6.505009 7.192813 38 H 6.777673 10.747556 12.586807 7.899414 8.690902 39 H 7.115919 9.693867 9.668483 5.729902 7.404608 40 H 4.910858 7.321507 7.922408 3.570907 5.580760 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312374 6.121509 3.364315 2.072953 45 H 3.469323 3.842016 6.736498 2.721302 2.045092 46 H 4.222537 4.647729 5.539692 2.600252 5.139532 47 H 3.519101 4.381246 6.627525 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377217 0.000000 9 N 9.063872 11.132921 7.617551 0.000000 10 C 1.321517 1.358158 5.693471 9.819733 0.000000 11 C 2.203699 1.321466 5.613858 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700648 6.391756 1.303979 8.880388 5.958216 17 C 5.980249 7.992139 2.304926 7.760409 7.300744 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133339 10.263327 6.471871 1.163200 8.976758 20 C 5.554458 7.784806 2.454832 5.389838 6.772982 21 C 6.440136 8.698771 3.724341 4.831487 7.622066 22 C 7.152782 9.406091 4.867705 3.508833 8.222293 23 C 7.085741 9.284324 5.075383 2.592364 8.052065 24 C 6.288180 8.430515 4.238762 3.509920 7.248395 25 C 5.472135 7.641859 2.858101 4.832864 6.568539 26 C 3.967338 4.235141 4.396090 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410077 4.602544 28 C 5.365822 4.786296 6.515091 12.719893 5.417915 29 C 6.066664 5.267324 7.187959 13.816410 6.113390 30 C 5.836930 5.245074 6.664132 13.699680 6.073654 31 C 4.857158 4.749569 5.331943 12.486019 5.343215 32 H 2.100370 2.150388 6.316531 9.512199 1.081578 33 H 3.231201 2.149868 6.099336 12.167843 3.146228 34 H 3.226170 4.967930 1.880402 8.087025 4.335212 35 H 5.083898 6.090364 3.317868 10.925757 6.120402 36 H 6.843268 8.883927 3.348751 7.721523 8.153142 37 H 6.801972 9.024281 4.065719 5.637403 8.015101 38 H 7.972923 10.212815 5.828339 3.488893 9.013647 39 H 6.562269 8.578234 4.881151 3.491349 7.393107 40 H 5.092122 7.138237 2.510734 5.649224 6.155664 41 H 4.081888 4.318743 4.905997 10.595722 4.390998 42 H 7.004630 5.974121 8.264397 14.814770 6.922387 43 H 6.641725 5.939028 7.426099 14.617252 6.859176 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758382 46 H 5.586612 6.843786 2.960709 9.583031 6.568127 47 H 6.614493 7.835277 3.473845 10.542457 7.681384 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731829 4.781984 3.914749 4.692569 18 C 6.611851 4.330136 4.227554 3.662337 4.346442 19 C 10.264088 8.881977 8.853047 8.890327 9.230017 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284059 6.321245 6.463219 6.130105 6.765056 22 C 9.153052 7.397241 7.524125 7.324426 7.873303 23 C 9.153330 7.595889 7.556896 7.515571 7.904607 24 C 8.280391 6.770129 6.534345 6.570258 6.832686 25 C 7.315920 5.579847 5.285417 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497782 5.047837 4.346676 5.135768 5.140034 30 C 4.211039 4.366356 3.844355 4.425841 4.668441 31 C 3.562086 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592409 7.549271 33 H 1.080677 2.849114 3.520941 4.803423 5.819477 34 H 4.344889 2.658618 1.921397 2.477939 3.055812 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525730 6.466287 6.754294 6.299339 7.053585 38 H 9.985274 8.252212 8.484231 8.258635 8.859308 39 H 8.535094 7.239707 6.881958 7.045995 7.166434 40 H 6.780986 5.113727 4.579155 4.582310 4.737377 41 H 3.848328 3.800557 2.722160 3.875284 3.838667 42 H 5.322069 6.092903 5.430977 6.189674 6.111668 43 H 4.878644 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091173 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409047 7.713491 32 H 6.746703 7.906516 7.008224 8.765027 7.076469 33 H 5.678325 7.567044 7.153442 11.179734 8.001358 34 H 2.419864 4.139243 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083677 4.955434 9.800542 6.064513 45 H 2.555789 3.869157 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052544 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001892 8.952576 7.852909 6.652486 27 C 8.630672 9.525105 9.274489 8.063501 6.994396 28 C 10.016982 10.909593 10.633863 9.402277 8.360072 29 C 10.782015 11.775734 11.626897 10.449287 9.323773 30 C 10.267604 11.364496 11.379544 10.294638 9.076264 31 C 8.911614 10.034994 10.112534 9.078767 7.825619 32 H 7.833471 8.262538 7.985598 7.237061 6.752427 33 H 9.006924 9.962044 10.018097 9.125033 8.078437 34 H 5.034708 5.924443 5.771269 4.663894 3.474752 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939966 4.261354 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312913 6.347467 42 H 11.860689 12.842012 12.663805 11.466464 10.364417 43 H 11.002195 12.151951 12.249963 11.210278 9.958388 44 H 7.010174 8.165089 8.485534 7.726581 6.498091 45 H 5.332082 6.430284 6.739187 6.041078 4.859703 46 H 6.416949 7.395893 7.258199 6.091578 4.864233 47 H 6.812177 7.961319 8.093341 7.110849 5.799144 48 H 7.819360 8.911867 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996519 7.068746 33 H 3.021516 3.488308 3.856531 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273010 9.075956 10.449131 11.099911 10.460574 38 H 9.977477 10.544063 11.929450 12.766768 12.311219 39 H 8.079426 8.103791 9.386959 10.526628 10.514709 40 H 5.843054 6.072509 7.416228 8.426719 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962751 4.917607 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827502 8.709910 8.492797 5.178799 5.218629 37 H 9.080948 8.294858 9.184138 5.563694 6.814661 38 H 10.967057 9.010675 10.799593 6.946748 8.936826 39 H 9.377419 7.290306 9.403243 4.963152 8.061238 40 H 7.075581 6.407611 7.500527 2.706087 5.604045 41 H 3.371138 5.065885 4.067404 3.174849 4.530690 42 H 3.392059 7.756090 4.611531 6.933903 6.070354 43 H 2.137623 7.874459 3.951329 6.553312 4.571485 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053244 46 H 4.261334 7.302314 6.149650 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735927 9.997385 7.251296 5.383618 42 H 11.086560 12.184448 13.837479 11.501703 9.447804 43 H 9.711802 11.111812 13.067870 11.482261 9.190508 44 H 5.969969 7.012805 8.966399 8.252770 6.073736 45 H 4.768271 5.425285 7.242657 6.626270 4.572220 46 H 5.815619 6.862956 8.427188 6.311187 3.969901 47 H 5.433517 7.013000 8.901681 7.516316 5.117762 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540650 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759626 4.397999 47 H 4.917466 6.927969 6.017024 4.916230 4.842946 48 H 3.562378 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950347215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406404215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000021 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2771 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000331 -0.000003118 -0.000001990 2 9 -0.000000511 -0.000001480 -0.000000902 3 9 0.000002281 0.000002941 0.000001397 4 8 0.000000650 0.000000847 0.000000408 5 7 -0.000002063 0.000000731 0.000001049 6 7 -0.000002399 0.000001532 0.000001492 7 7 -0.000002826 0.000002385 0.000002197 8 7 0.000000363 -0.000000948 -0.000000729 9 7 0.000000037 0.000001685 0.000001146 10 6 -0.000002756 0.000002233 0.000002169 11 6 -0.000002516 0.000001103 0.000001326 12 6 -0.000001370 -0.000000277 0.000000119 13 6 0.000000045 -0.000000117 -0.000000121 14 6 0.000000860 -0.000001215 -0.000001061 15 6 0.000002359 -0.000001102 -0.000001291 16 6 0.000000488 -0.000001779 -0.000001119 17 6 -0.000000347 -0.000002763 -0.000001703 18 6 0.000000050 -0.000001553 -0.000001021 19 6 -0.000000002 0.000001181 0.000000762 20 6 -0.000000022 -0.000000827 -0.000000590 21 6 -0.000000808 -0.000001319 -0.000000747 22 6 -0.000000899 -0.000000607 -0.000000215 23 6 0.000000082 0.000000428 0.000000335 24 6 0.000000752 0.000000970 0.000000390 25 6 0.000000654 0.000000366 0.000000009 26 6 0.000000628 0.000000261 0.000000035 27 6 0.000001198 0.000001450 0.000000714 28 6 0.000001541 0.000001870 0.000000829 29 6 0.000001254 0.000001115 0.000000458 30 6 0.000000507 -0.000000006 -0.000000087 31 6 0.000000293 -0.000000424 -0.000000379 32 1 -0.000003067 0.000003100 0.000002774 33 1 -0.000002296 0.000000857 0.000001081 34 1 0.000000557 0.000000495 0.000000126 35 1 0.000000415 -0.000001988 -0.000001377 36 1 -0.000000811 -0.000003378 -0.000002043 37 1 -0.000001405 -0.000002214 -0.000001092 38 1 -0.000001382 -0.000001032 -0.000000318 39 1 0.000001373 0.000001842 0.000000887 40 1 0.000001346 0.000000646 0.000000167 41 1 0.000001542 0.000002035 0.000000975 42 1 0.000001504 0.000001471 0.000000606 43 1 0.000000239 -0.000000601 -0.000000453 44 1 -0.000001848 -0.000001042 -0.000000174 45 1 -0.000001742 -0.000000681 -0.000000075 46 1 0.000002822 -0.000000347 -0.000000885 47 1 0.000002842 -0.000001886 -0.000001902 48 1 0.000002719 -0.000000842 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000034 Search for a local minimum. Step number 168 out of a maximum of 270 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 168 DE= 5.37D-11 DEPred=-8.73D-12 R=-6.15D+00 Trust test=-6.15D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.26407634D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001682 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 0.00000 0.00000 -0.00000 -0.00000 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 0.00000 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-0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.289181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520920 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857892 5.858327 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919474 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385400 10.606019 0.126386 30 6 0 -0.757883 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999917 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102790 8.976853 37 1 0 -0.985811 6.855594 10.483150 38 1 0 0.698106 5.838307 11.965387 39 1 0 3.166915 4.942179 8.552161 40 1 0 1.457198 5.942102 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869081 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061644 3.048718 1.349074 7 N 7.601610 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034813 8.925615 10.063302 10 C 7.189294 5.813297 5.928079 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688937 5.977464 21 C 4.701046 8.665379 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120800 6.682555 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064536 25 C 4.973135 7.935799 8.914514 4.405273 6.053734 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546457 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243010 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674029 11.298863 6.505029 7.192853 38 H 6.777672 10.747573 12.586823 7.899430 8.690934 39 H 7.115921 9.693857 9.668465 5.729887 7.404574 40 H 4.910862 7.321494 7.922387 3.570882 5.580718 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113810 2.312377 6.121513 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203700 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992144 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389839 6.772982 21 C 6.440160 8.698796 3.724343 4.831487 7.622090 22 C 7.152804 9.406113 4.867707 3.508834 8.222314 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288156 8.430487 4.238761 3.509921 7.248366 25 C 5.472109 7.641830 2.858099 4.832865 6.568508 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298812 4.257277 5.160077 11.410080 4.602550 28 C 5.365832 4.786299 6.515091 12.719896 5.417923 29 C 6.066673 5.267329 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883933 3.348751 7.721526 8.153147 37 H 6.802014 9.024326 4.065725 5.637402 8.015146 38 H 7.972957 10.212852 5.828342 3.488893 9.013684 39 H 6.562228 8.578186 4.881148 3.491350 7.393057 40 H 5.092073 7.138184 2.510730 5.649224 6.155608 41 H 4.081897 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939032 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568125 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463231 6.130109 6.765053 22 C 9.153072 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556899 7.515573 7.904609 24 C 8.280368 6.770117 6.534338 6.570256 6.832691 25 C 7.315896 5.579832 5.285408 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699151 29 C 4.497784 5.047840 4.346676 5.135767 5.140031 30 C 4.211041 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525772 6.466321 6.754315 6.299346 7.053581 38 H 9.985307 8.252237 8.484247 8.258640 8.859305 39 H 8.535054 7.239684 6.881945 7.045992 7.166442 40 H 6.780940 5.113696 4.579136 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513292 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567051 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869163 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652477 27 C 8.630683 9.525116 9.274492 8.063492 6.994386 28 C 10.016993 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323764 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825612 32 H 7.833496 8.262560 7.985593 7.237028 6.752394 33 H 9.006948 9.962064 10.018097 9.125012 8.078416 34 H 5.034720 5.924453 5.771272 4.663887 3.474743 35 H 6.797651 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312904 6.347456 42 H 11.860700 12.842023 12.663807 11.466456 10.364408 43 H 11.002207 12.151963 12.249967 11.210272 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859686 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426512 6.208423 6.996529 7.068753 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271934 8.291474 9.588156 10.018417 9.197711 37 H 8.273031 9.075975 10.449150 11.099931 10.460595 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079412 8.103775 9.386943 10.526613 10.514695 40 H 5.843035 6.072488 7.416208 8.426700 8.268100 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492806 5.178801 5.218628 37 H 9.080969 8.294904 9.184179 5.563712 6.814668 38 H 10.967073 9.010713 10.799625 6.946762 8.936831 39 H 9.377406 7.290250 9.403207 4.963139 8.061234 40 H 7.075565 6.407553 7.500486 2.706062 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756101 4.611529 6.933902 6.070355 43 H 2.137623 7.874465 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621643 3.063677 47 H 4.435082 8.525006 6.747797 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997401 7.251279 5.383594 42 H 11.086561 12.184468 13.837496 11.501687 9.447785 43 H 9.711805 11.111833 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966423 8.252749 6.073710 45 H 4.768278 5.425321 7.242683 6.626246 4.572188 46 H 5.815617 6.862952 8.427186 6.311198 3.969915 47 H 5.433509 7.012985 8.901669 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947886845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403944010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3570 1026. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1497. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000199 -0.000003167 -0.000002047 2 9 -0.000000433 -0.000001543 -0.000000864 3 9 0.000002249 0.000002960 0.000001408 4 8 0.000000655 0.000000788 0.000000386 5 7 -0.000002028 0.000000737 0.000000935 6 7 -0.000002315 0.000001393 0.000001396 7 7 -0.000002846 0.000002255 0.000002092 8 7 0.000000440 -0.000000955 -0.000000723 9 7 0.000000027 0.000001713 0.000001131 10 6 -0.000002816 0.000002390 0.000002308 11 6 -0.000002441 0.000001265 0.000001453 12 6 -0.000001491 -0.000000382 0.000000107 13 6 0.000000251 -0.000000085 -0.000000119 14 6 0.000000745 -0.000001319 -0.000001005 15 6 0.000002427 -0.000001054 -0.000001251 16 6 0.000000348 -0.000001633 -0.000001221 17 6 -0.000000473 -0.000002724 -0.000001682 18 6 -0.000000028 -0.000001514 -0.000001053 19 6 -0.000000176 0.000001250 0.000000602 20 6 -0.000000028 -0.000000873 -0.000000510 21 6 -0.000000776 -0.000001299 -0.000000606 22 6 -0.000000595 -0.000000736 -0.000000292 23 6 -0.000000012 0.000000487 0.000000359 24 6 0.000000742 0.000000936 0.000000597 25 6 0.000000815 0.000000225 0.000000032 26 6 0.000000509 0.000000348 0.000000088 27 6 0.000001281 0.000001465 0.000000635 28 6 0.000001618 0.000001814 0.000000867 29 6 0.000001220 0.000001155 0.000000438 30 6 0.000000548 -0.000000009 -0.000000156 31 6 0.000000189 -0.000000405 -0.000000241 32 1 -0.000003085 0.000003108 0.000002748 33 1 -0.000002304 0.000000819 0.000001088 34 1 0.000000582 0.000000465 0.000000214 35 1 0.000000370 -0.000001962 -0.000001394 36 1 -0.000000751 -0.000003411 -0.000002036 37 1 -0.000001433 -0.000002139 -0.000001098 38 1 -0.000001385 -0.000000988 -0.000000376 39 1 0.000001312 0.000001836 0.000000885 40 1 0.000001316 0.000000652 0.000000078 41 1 0.000001539 0.000002038 0.000000964 42 1 0.000001503 0.000001471 0.000000610 43 1 0.000000240 -0.000000604 -0.000000456 44 1 -0.000001882 -0.000001007 -0.000000270 45 1 -0.000001776 -0.000000680 -0.000000025 46 1 0.000002800 -0.000000354 -0.000000897 47 1 0.000002829 -0.000001891 -0.000001907 48 1 0.000002720 -0.000000836 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000036 Search for a local minimum. Step number 169 out of a maximum of 270 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 169 DE= -2.77D-11 DEPred=-7.29D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.12726511D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001586 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.522257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021074 10.794846 2.824870 3 9 0 2.456005 9.486256 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866821 5.939412 7 7 0 2.715601 12.471328 4.466385 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272243 11.916708 10 6 0 3.051859 11.684263 5.520923 11 6 0 1.469568 12.101883 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374614 7.097052 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089388 6.421230 10.051808 22 6 0 0.857905 5.858354 10.892275 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253837 5.357309 8.966499 25 6 0 1.297085 5.919446 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807277 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717454 5.999919 33 1 0 0.817807 12.487735 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985786 6.855645 10.483152 38 1 0 0.698131 5.838356 11.965390 39 1 0 3.166891 4.942129 8.552154 40 1 0 1.457174 5.942054 7.062402 41 1 0 1.969916 8.712425 2.474867 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494568 6.482806 3.647959 47 1 0 -2.270151 6.489640 3.598487 48 1 0 -1.344983 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241341 4.794557 0.000000 5 N 5.411574 3.866806 5.493761 2.823404 0.000000 6 N 5.907168 5.167366 6.061635 3.048716 1.349074 7 N 7.601605 5.285949 5.338773 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063300 10 C 7.189290 5.813296 5.928072 3.984778 2.080283 11 C 6.561146 3.982411 5.028210 3.741046 1.345160 12 C 4.052702 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505572 12.144591 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665366 10.768233 6.001721 6.949231 22 C 6.075626 9.886380 11.546410 6.880396 7.850989 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249934 9.830228 5.534754 7.064554 25 C 4.973133 7.935804 8.914525 4.405283 6.053753 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629768 32 H 7.980748 6.887600 6.546448 4.704043 3.122217 33 H 6.737321 3.365110 4.828215 4.230254 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787048 37 H 4.427399 8.674008 11.298846 6.505010 7.192814 38 H 6.777673 10.747556 12.586808 7.899415 8.690902 39 H 7.115919 9.693867 9.668482 5.729902 7.404605 40 H 4.910859 7.321507 7.922407 3.570906 5.580757 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113805 2.312374 6.121509 3.364315 2.072953 45 H 3.469323 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539692 2.600252 5.139531 47 H 3.519101 4.381246 6.627524 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063869 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992139 2.304926 7.760409 7.300743 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133336 10.263324 6.471871 1.163200 8.976754 20 C 5.554456 7.784804 2.454832 5.389837 6.772980 21 C 6.440135 8.698770 3.724341 4.831487 7.622064 22 C 7.152781 9.406090 4.867705 3.508833 8.222291 23 C 7.085739 9.284322 5.075383 2.592364 8.052061 24 C 6.288177 8.430511 4.238762 3.509920 7.248391 25 C 5.472132 7.641855 2.858101 4.832864 6.568534 26 C 3.967339 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245076 6.664132 13.699680 6.073656 31 C 4.857159 4.749570 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967929 1.880402 8.087025 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883926 3.348751 7.721523 8.153141 37 H 6.801972 9.024281 4.065719 5.637403 8.015101 38 H 7.972922 10.212815 5.828339 3.488893 9.013646 39 H 6.562265 8.578229 4.881150 3.491349 7.393102 40 H 5.092118 7.138232 2.510734 5.649224 6.155658 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004633 5.974123 8.264396 14.814770 6.922390 43 H 6.641726 5.939030 7.426099 14.617252 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568126 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890327 9.230017 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284059 6.321246 6.463219 6.130105 6.765056 22 C 9.153051 7.397242 7.524126 7.324427 7.873303 23 C 9.153328 7.595889 7.556896 7.515571 7.904607 24 C 8.280389 6.770129 6.534345 6.570258 6.832686 25 C 7.315917 5.579846 5.285417 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534738 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497784 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525731 6.466289 6.754295 6.299339 7.053585 38 H 9.985274 8.252213 8.484232 8.258635 8.859308 39 H 8.535091 7.239706 6.881958 7.045995 7.166435 40 H 6.780983 5.113725 4.579155 4.582310 4.737378 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322071 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694440 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451318 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497481 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746702 7.906514 7.008221 8.765022 7.076466 33 H 5.678326 7.567044 7.153442 11.179732 8.001357 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631278 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083678 4.955435 9.800542 6.064513 45 H 2.555789 3.869157 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402901 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969636 9.001892 8.952576 7.852909 6.652486 27 C 8.630673 9.525106 9.274490 8.063500 6.994396 28 C 10.016982 10.909593 10.633863 9.402277 8.360072 29 C 10.782016 11.775735 11.626897 10.449287 9.323773 30 C 10.267604 11.364496 11.379545 10.294637 9.076263 31 C 8.911615 10.034994 10.112534 9.078767 7.825618 32 H 7.833469 8.262535 7.985593 7.237055 6.752422 33 H 9.006925 9.962044 10.018096 9.125031 8.078435 34 H 5.034709 5.924443 5.771269 4.663893 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261353 5.278642 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179263 8.957402 8.575009 7.312913 6.347467 42 H 11.860689 12.842012 12.663805 11.466464 10.364417 43 H 11.002195 12.151952 12.249963 11.210278 9.958388 44 H 7.010175 8.165090 8.485535 7.726580 6.498091 45 H 5.332083 6.430285 6.739187 6.041078 4.859702 46 H 6.416950 7.395894 7.258200 6.091580 4.864234 47 H 6.812177 7.961319 8.093341 7.110850 5.799144 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996522 7.068748 33 H 3.021516 3.488308 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273011 9.075957 10.449132 11.099911 10.460574 38 H 9.977477 10.544064 11.929451 12.766769 12.311220 39 H 8.079426 8.103790 9.386959 10.526628 10.514708 40 H 5.843053 6.072508 7.416228 8.426718 8.268117 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709908 8.492798 5.178799 5.218629 37 H 9.080949 8.294858 9.184139 5.563695 6.814661 38 H 10.967057 9.010673 10.799593 6.946749 8.936826 39 H 9.377419 7.290299 9.403240 4.963151 8.061238 40 H 7.075580 6.407606 7.500524 2.706086 5.604045 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070354 43 H 2.137623 7.874461 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735927 9.997386 7.251296 5.383617 42 H 11.086560 12.184449 13.837480 11.501703 9.447803 43 H 9.711802 11.111812 13.067871 11.482260 9.190508 44 H 5.969970 7.012807 8.966400 8.252769 6.073735 45 H 4.768271 5.425286 7.242658 6.626269 4.572219 46 H 5.815619 6.862956 8.427188 6.311188 3.969902 47 H 5.433516 7.012999 8.901681 7.516317 5.117763 48 H 6.732514 8.112567 9.909021 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524348 6.457599 6.095055 4.759627 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950682167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406739186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3132 1474. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000309 -0.000003126 -0.000001993 2 9 -0.000000510 -0.000001482 -0.000000903 3 9 0.000002270 0.000002944 0.000001404 4 8 0.000000661 0.000000846 0.000000388 5 7 -0.000002081 0.000000720 0.000001024 6 7 -0.000002355 0.000001507 0.000001529 7 7 -0.000002859 0.000002339 0.000002202 8 7 0.000000368 -0.000000956 -0.000000709 9 7 0.000000018 0.000001698 0.000001129 10 6 -0.000002765 0.000002276 0.000002145 11 6 -0.000002447 0.000001169 0.000001325 12 6 -0.000001404 -0.000000309 0.000000114 13 6 0.000000066 -0.000000125 -0.000000108 14 6 0.000000848 -0.000001231 -0.000001051 15 6 0.000002364 -0.000001096 -0.000001285 16 6 0.000000468 -0.000001752 -0.000001155 17 6 -0.000000344 -0.000002765 -0.000001691 18 6 0.000000024 -0.000001548 -0.000001008 19 6 0.000000111 0.000001111 0.000000859 20 6 -0.000000044 -0.000000821 -0.000000595 21 6 -0.000000810 -0.000001314 -0.000000724 22 6 -0.000000945 -0.000000585 -0.000000206 23 6 0.000000036 0.000000455 0.000000311 24 6 0.000000756 0.000000975 0.000000329 25 6 0.000000669 0.000000354 0.000000003 26 6 0.000000621 0.000000268 0.000000056 27 6 0.000001232 0.000001444 0.000000689 28 6 0.000001542 0.000001872 0.000000822 29 6 0.000001253 0.000001115 0.000000462 30 6 0.000000520 -0.000000008 -0.000000101 31 6 0.000000256 -0.000000397 -0.000000381 32 1 -0.000003087 0.000003099 0.000002765 33 1 -0.000002296 0.000000848 0.000001084 34 1 0.000000550 0.000000493 0.000000141 35 1 0.000000409 -0.000001982 -0.000001378 36 1 -0.000000800 -0.000003380 -0.000002055 37 1 -0.000001406 -0.000002209 -0.000001092 38 1 -0.000001381 -0.000001032 -0.000000314 39 1 0.000001382 0.000001837 0.000000886 40 1 0.000001346 0.000000649 0.000000151 41 1 0.000001547 0.000002030 0.000000978 42 1 0.000001503 0.000001468 0.000000613 43 1 0.000000242 -0.000000604 -0.000000451 44 1 -0.000001856 -0.000001033 -0.000000187 45 1 -0.000001748 -0.000000686 -0.000000050 46 1 0.000002824 -0.000000350 -0.000000885 47 1 0.000002841 -0.000001885 -0.000001901 48 1 0.000002719 -0.000000839 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000033 Search for a local minimum. Step number 170 out of a maximum of 270 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 170 DE= 1.41D-11 DEPred=-6.52D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.96586363D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001539 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.119324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486243 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866823 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097056 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089401 6.421203 10.051807 22 6 0 0.857892 5.858328 10.892274 23 6 0 2.035993 5.322359 10.351026 24 6 0 2.253851 5.357336 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385400 10.606020 0.126386 30 6 0 -0.757883 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102790 8.976853 37 1 0 -0.985810 6.855596 10.483150 38 1 0 0.698106 5.838309 11.965387 39 1 0 3.166915 4.942178 8.552160 40 1 0 1.457197 5.942101 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869080 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489645 3.598493 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061644 3.048718 1.349074 7 N 7.601610 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034813 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982412 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429882 4.688937 5.977463 21 C 4.701046 8.665378 10.768242 6.001732 6.949253 22 C 6.075625 9.886391 11.546419 6.880407 7.851008 23 C 6.760274 10.151404 11.120800 6.682555 7.904204 24 C 6.290455 9.249930 9.830219 5.534747 7.064537 25 C 4.973135 7.935800 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546457 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243010 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674028 11.298862 6.505029 7.192852 38 H 6.777672 10.747572 12.586822 7.899430 8.690932 39 H 7.115921 9.693857 9.668465 5.729888 7.404575 40 H 4.910862 7.321495 7.922387 3.570883 5.580719 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312377 6.121513 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063871 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270290 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440159 8.698795 3.724343 4.831487 7.622089 22 C 7.152802 9.406112 4.867707 3.508834 8.222313 23 C 7.085741 9.284321 5.075384 2.592364 8.052062 24 C 6.288157 8.430488 4.238761 3.509921 7.248367 25 C 5.472110 7.641830 2.858099 4.832865 6.568509 26 C 3.967344 4.235141 4.396091 11.257936 4.550651 27 C 4.298812 4.257277 5.160077 11.410080 4.602550 28 C 5.365832 4.786299 6.515091 12.719896 5.417924 29 C 6.066673 5.267329 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486022 5.343219 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802012 9.024324 4.065724 5.637402 8.015144 38 H 7.972955 10.212850 5.828342 3.488893 9.013682 39 H 6.562229 8.578186 4.881148 3.491350 7.393058 40 H 5.092074 7.138185 2.510730 5.649224 6.155610 41 H 4.081897 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568125 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284082 6.321264 6.463231 6.130109 6.765053 22 C 9.153071 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595891 7.556899 7.515573 7.904609 24 C 8.280369 6.770117 6.534338 6.570257 6.832691 25 C 7.315896 5.579833 5.285409 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699151 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525771 6.466320 6.754314 6.299346 7.053581 38 H 9.985306 8.252236 8.484247 8.258640 8.859305 39 H 8.535055 7.239685 6.881945 7.045992 7.166442 40 H 6.780941 5.113697 4.579136 4.582306 4.737387 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513292 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765021 7.076466 33 H 5.678326 7.567051 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115772 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941901 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240173 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001902 8.952579 7.852902 6.652478 27 C 8.630683 9.525115 9.274492 8.063493 6.994387 28 C 10.016992 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985593 7.237028 6.752394 33 H 9.006947 9.962063 10.018097 9.125013 8.078416 34 H 5.034719 5.924453 5.771272 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347456 42 H 11.860700 12.842022 12.663807 11.466457 10.364408 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208423 6.996529 7.068753 33 H 3.021510 3.488302 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100762 36 H 7.271934 8.291474 9.588156 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099930 10.460594 38 H 9.977492 10.544079 11.929466 12.766784 12.311236 39 H 8.079413 8.103775 9.386943 10.526614 10.514696 40 H 5.843035 6.072489 7.416209 8.426701 8.268101 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493331 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080969 8.294902 9.184178 5.563712 6.814668 38 H 10.967073 9.010711 10.799624 6.946762 8.936830 39 H 9.377407 7.290251 9.403207 4.963139 8.061234 40 H 7.075565 6.407554 7.500487 2.706063 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756101 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261332 7.302312 6.149642 2.621643 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325003 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303564 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997400 7.251280 5.383595 42 H 11.086561 12.184467 13.837495 11.501688 9.447786 43 H 9.711805 11.111832 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966422 8.252749 6.073710 45 H 4.768278 5.425320 7.242682 6.626247 4.572189 46 H 5.815617 6.862952 8.427186 6.311197 3.969915 47 H 5.433510 7.012985 8.901669 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020441 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947988374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404045538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2951 2745. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000120 -0.000003195 -0.000002026 2 9 -0.000000425 -0.000001546 -0.000000864 3 9 0.000002234 0.000002962 0.000001419 4 8 0.000000677 0.000000789 0.000000366 5 7 -0.000002124 0.000000756 0.000000873 6 7 -0.000002229 0.000001352 0.000001502 7 7 -0.000002928 0.000002177 0.000002148 8 7 0.000000544 -0.000000969 -0.000000775 9 7 -0.000000026 0.000001744 0.000001085 10 6 -0.000002798 0.000002459 0.000002221 11 6 -0.000002319 0.000001345 0.000001416 12 6 -0.000001523 -0.000000410 0.000000096 13 6 0.000000256 -0.000000099 -0.000000097 14 6 0.000000756 -0.000001328 -0.000000992 15 6 0.000002419 -0.000001057 -0.000001251 16 6 0.000000203 -0.000001577 -0.000001273 17 6 -0.000000492 -0.000002705 -0.000001729 18 6 -0.000000121 -0.000001534 -0.000000908 19 6 0.000000046 0.000001121 0.000000795 20 6 -0.000000020 -0.000000865 -0.000000515 21 6 -0.000000781 -0.000001300 -0.000000613 22 6 -0.000000693 -0.000000690 -0.000000267 23 6 -0.000000113 0.000000545 0.000000278 24 6 0.000000760 0.000000939 0.000000498 25 6 0.000000813 0.000000229 0.000000030 26 6 0.000000509 0.000000351 0.000000087 27 6 0.000001309 0.000001458 0.000000615 28 6 0.000001623 0.000001818 0.000000853 29 6 0.000001222 0.000001149 0.000000447 30 6 0.000000564 -0.000000012 -0.000000171 31 6 0.000000146 -0.000000380 -0.000000241 32 1 -0.000003103 0.000003096 0.000002753 33 1 -0.000002314 0.000000806 0.000001097 34 1 0.000000574 0.000000463 0.000000228 35 1 0.000000375 -0.000001959 -0.000001393 36 1 -0.000000735 -0.000003408 -0.000002052 37 1 -0.000001429 -0.000002146 -0.000001099 38 1 -0.000001374 -0.000000999 -0.000000355 39 1 0.000001337 0.000001827 0.000000890 40 1 0.000001322 0.000000654 0.000000066 41 1 0.000001537 0.000002036 0.000000970 42 1 0.000001502 0.000001470 0.000000614 43 1 0.000000239 -0.000000605 -0.000000453 44 1 -0.000001886 -0.000000999 -0.000000274 45 1 -0.000001772 -0.000000685 -0.000000003 46 1 0.000002807 -0.000000356 -0.000000895 47 1 0.000002831 -0.000001888 -0.000001906 48 1 0.000002721 -0.000000832 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000031 Search for a local minimum. Step number 171 out of a maximum of 270 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 171 DE= -1.82D-12 DEPred=-6.12D-12 R= 2.97D-01 Trust test= 2.97D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.61421962D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.730928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456005 9.486254 0.047737 4 8 0 1.048790 8.394539 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866822 5.939411 7 7 0 2.715601 12.471329 4.466383 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272241 11.916708 10 6 0 3.051859 11.684264 5.520922 11 6 0 1.469569 12.101883 4.227249 12 6 0 -0.145206 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763088 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089390 6.421226 10.051808 22 6 0 0.857903 5.858350 10.892275 23 6 0 2.035992 5.322357 10.351025 24 6 0 2.253839 5.357312 8.966500 25 6 0 1.297086 5.919449 8.134983 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807275 0.734078 29 6 0 0.385403 10.606025 0.126390 30 6 0 -0.757882 10.929726 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717455 5.999917 33 1 0 0.817807 12.487735 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985789 6.855638 10.483152 38 1 0 0.698127 5.838349 11.965390 39 1 0 3.166894 4.942135 8.552155 40 1 0 1.457176 5.942061 7.062403 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533519 10.963864 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281771 10.076400 6.174459 46 1 0 -0.494568 6.482807 3.647960 47 1 0 -2.270151 6.489641 3.598488 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866805 5.493762 2.823405 0.000000 6 N 5.907169 5.167366 6.061635 3.048717 1.349074 7 N 7.601605 5.285948 5.338773 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034812 8.925612 10.063301 10 C 7.189291 5.813295 5.928072 3.984778 2.080283 11 C 6.561147 3.982410 5.028210 3.741046 1.345160 12 C 4.052703 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441155 3.831199 15 C 3.744771 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066157 20 C 3.980358 7.582250 9.429883 4.688935 5.977462 21 C 4.701046 8.665367 10.768234 6.001723 6.949235 22 C 6.075626 9.886381 11.546412 6.880398 7.850992 23 C 6.760273 10.151400 11.120800 6.682553 7.904204 24 C 6.290453 9.249933 9.830227 5.534753 7.064552 25 C 4.973133 7.935804 8.914523 4.405281 6.053751 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980749 6.887599 6.546448 4.704043 3.122217 33 H 6.737321 3.365109 4.828215 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674011 11.298848 6.505013 7.192820 38 H 6.777673 10.747559 12.586810 7.899417 8.690908 39 H 7.115919 9.693865 9.668480 5.729900 7.404602 40 H 4.910859 7.321505 7.922405 3.570902 5.580753 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113805 2.312374 6.121510 3.364315 2.072953 45 H 3.469324 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600252 5.139531 47 H 3.519100 4.381247 6.627524 3.931325 5.937970 48 H 4.645658 3.477943 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063872 11.132920 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819732 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830599 3.157550 10.329334 6.704326 16 C 4.700648 6.391755 1.303979 8.880388 5.958215 17 C 5.980249 7.992140 2.304926 7.760410 7.300744 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133338 10.263326 6.471872 1.163200 8.976757 20 C 5.554458 7.784805 2.454832 5.389838 6.772982 21 C 6.440140 8.698775 3.724341 4.831487 7.622070 22 C 7.152786 9.406095 4.867705 3.508833 8.222296 23 C 7.085741 9.284324 5.075383 2.592364 8.052064 24 C 6.288176 8.430510 4.238762 3.509920 7.248390 25 C 5.472131 7.641854 2.858101 4.832864 6.568533 26 C 3.967339 4.235142 4.396091 11.257934 4.550648 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816411 6.113392 30 C 5.836931 5.245075 6.664132 13.699681 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150389 6.316530 9.512198 1.081578 33 H 3.231201 2.149868 6.099336 12.167843 3.146228 34 H 3.226170 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090364 3.317868 10.925757 6.120402 36 H 6.843268 8.883928 3.348751 7.721524 8.153142 37 H 6.801979 9.024288 4.065720 5.637403 8.015108 38 H 7.972929 10.212821 5.828339 3.488893 9.013653 39 H 6.562262 8.578226 4.881150 3.491349 7.393099 40 H 5.092114 7.138227 2.510733 5.649224 6.155654 41 H 4.081890 4.318743 4.905997 10.595723 4.391000 42 H 7.004632 5.974123 8.264397 14.814770 6.922390 43 H 6.641726 5.939029 7.426099 14.617252 6.859177 44 H 3.260949 3.970292 4.054736 10.892420 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843785 2.960709 9.583032 6.568127 47 H 6.614493 7.835276 3.473845 10.542457 7.681383 48 H 6.030952 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159675 4.731830 4.781984 3.914749 4.692569 18 C 6.611851 4.330137 4.227554 3.662337 4.346442 19 C 10.264088 8.881978 8.853047 8.890328 9.230017 20 C 7.309187 5.297181 5.226716 4.916640 5.465132 21 C 8.284064 6.321248 6.463221 6.130106 6.765055 22 C 9.153055 7.397244 7.524127 7.324427 7.873303 23 C 9.153329 7.595889 7.556897 7.515571 7.904607 24 C 8.280387 6.770127 6.534344 6.570257 6.832686 25 C 7.315916 5.579844 5.285415 5.210333 5.525034 26 C 3.187444 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690719 3.804158 4.784550 4.699154 29 C 4.497783 5.047838 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525737 6.466293 6.754298 6.299340 7.053585 38 H 9.985279 8.252216 8.484234 8.258636 8.859307 39 H 8.535087 7.239703 6.881956 7.045994 7.166435 40 H 6.780978 5.113722 4.579152 4.582309 4.737379 41 H 3.848327 3.800558 2.722160 3.875284 3.838666 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758719 8.697225 29 C 6.577030 8.976718 8.525326 12.815134 9.497481 30 C 5.864280 8.200380 7.933934 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746703 7.906516 7.008223 8.765026 7.076468 33 H 5.678326 7.567045 7.153443 11.179734 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824571 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363224 5.083678 4.955435 9.800543 6.064514 45 H 2.555789 3.869157 3.483054 8.044731 4.413089 46 H 2.756332 4.799410 4.170783 8.520712 5.052544 47 H 2.703543 4.533567 4.422012 9.434063 5.597926 48 H 3.435154 5.727331 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001894 8.952577 7.852908 6.652484 27 C 8.630674 9.525107 9.274490 8.063499 6.994395 28 C 10.016984 10.909594 10.633863 9.402276 8.360071 29 C 10.782017 11.775736 11.626898 10.449286 9.323772 30 C 10.267606 11.364498 11.379545 10.294636 9.076262 31 C 8.911616 10.034996 10.112534 9.078766 7.825617 32 H 7.833475 8.262541 7.985597 7.237055 6.752421 33 H 9.006929 9.962047 10.018097 9.125029 8.078434 34 H 5.034710 5.924444 5.771269 4.663892 3.474750 35 H 6.797648 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179264 8.957403 8.575009 7.312912 6.347465 42 H 11.860691 12.842014 12.663805 11.466463 10.364415 43 H 11.002197 12.151953 12.249964 11.210277 9.958387 44 H 7.010177 8.165092 8.485535 7.726579 6.498089 45 H 5.332086 6.430287 6.739188 6.041076 4.859700 46 H 6.416949 7.395893 7.258199 6.091580 4.864234 47 H 6.812175 7.961318 8.093341 7.110850 5.799145 48 H 7.819359 8.911867 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996521 7.068748 33 H 3.021515 3.488307 3.856531 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060984 4.100760 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273014 9.075960 10.449134 11.099914 10.460577 38 H 9.977480 10.544066 11.929453 12.766771 12.311222 39 H 8.079424 8.103788 9.386956 10.526626 10.514706 40 H 5.843050 6.072506 7.416225 8.426715 8.268114 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330320 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749547 5.680973 6.004336 5.435866 48 H 2.665377 3.207378 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820977 7.100333 4.723514 3.483239 0.000000 36 H 7.827502 8.709910 8.492798 5.178800 5.218629 37 H 9.080952 8.294866 9.184145 5.563697 6.814662 38 H 10.967059 9.010681 10.799598 6.946751 8.936827 39 H 9.377417 7.290296 9.403237 4.963149 8.061237 40 H 7.075578 6.407601 7.500520 2.706082 5.604044 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070354 43 H 2.137623 7.874460 3.951329 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735930 9.997388 7.251294 5.383614 42 H 11.086560 12.184451 13.837482 11.501700 9.447800 43 H 9.711802 11.111815 13.067873 11.482258 9.190505 44 H 5.969970 7.012811 8.966403 8.252767 6.073732 45 H 4.768272 5.425291 7.242662 6.626266 4.572215 46 H 5.815618 6.862955 8.427187 6.311188 3.969903 47 H 5.433516 7.012997 8.901679 7.516318 5.117764 48 H 6.732513 8.112567 9.909020 8.020435 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457598 6.095055 4.759626 4.397999 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562377 5.190806 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950063347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406120371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000015 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1392 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000369 -0.000003104 -0.000002025 2 9 -0.000000480 -0.000001491 -0.000000918 3 9 0.000002271 0.000002944 0.000001399 4 8 0.000000647 0.000000850 0.000000387 5 7 -0.000002026 0.000000731 0.000001017 6 7 -0.000002395 0.000001526 0.000001475 7 7 -0.000002835 0.000002385 0.000002138 8 7 0.000000328 -0.000000968 -0.000000627 9 7 0.000000047 0.000001683 0.000001154 10 6 -0.000002779 0.000002219 0.000002225 11 6 -0.000002520 0.000001125 0.000001364 12 6 -0.000001389 -0.000000294 0.000000124 13 6 0.000000094 -0.000000100 -0.000000115 14 6 0.000000832 -0.000001243 -0.000001053 15 6 0.000002374 -0.000001101 -0.000001288 16 6 0.000000519 -0.000001778 -0.000001102 17 6 -0.000000296 -0.000002782 -0.000001690 18 6 0.000000100 -0.000001539 -0.000001111 19 6 -0.000000035 0.000001196 0.000000730 20 6 -0.000000052 -0.000000817 -0.000000611 21 6 -0.000000788 -0.000001324 -0.000000745 22 6 -0.000000845 -0.000000635 -0.000000223 23 6 0.000000053 0.000000447 0.000000332 24 6 0.000000740 0.000000976 0.000000412 25 6 0.000000666 0.000000349 0.000000034 26 6 0.000000621 0.000000277 0.000000038 27 6 0.000001210 0.000001449 0.000000708 28 6 0.000001568 0.000001852 0.000000833 29 6 0.000001242 0.000001126 0.000000449 30 6 0.000000510 -0.000000006 -0.000000095 31 6 0.000000243 -0.000000407 -0.000000335 32 1 -0.000003065 0.000003107 0.000002767 33 1 -0.000002288 0.000000847 0.000001084 34 1 0.000000547 0.000000494 0.000000144 35 1 0.000000406 -0.000001980 -0.000001382 36 1 -0.000000818 -0.000003386 -0.000002028 37 1 -0.000001424 -0.000002210 -0.000001088 38 1 -0.000001389 -0.000001036 -0.000000333 39 1 0.000001367 0.000001854 0.000000890 40 1 0.000001347 0.000000656 0.000000166 41 1 0.000001542 0.000002034 0.000000973 42 1 0.000001504 0.000001470 0.000000605 43 1 0.000000242 -0.000000602 -0.000000455 44 1 -0.000001850 -0.000001041 -0.000000189 45 1 -0.000001748 -0.000000682 -0.000000065 46 1 0.000002815 -0.000000345 -0.000000886 47 1 0.000002837 -0.000001887 -0.000001901 48 1 0.000002718 -0.000000839 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000039 Search for a local minimum. Step number 172 out of a maximum of 270 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 172 DE= 2.68D-11 DEPred=-4.73D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.14775862D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.024009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702273 2 9 0 -2.021071 10.794855 2.824871 3 9 0 2.455993 9.486237 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085115 11.153080 5.099839 6 7 0 2.101566 10.866824 5.939413 7 7 0 2.715615 12.471317 4.466375 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815387 4.272244 11.916711 10 6 0 3.051868 11.684257 5.520920 11 6 0 1.469581 12.101876 4.227241 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200851 14 6 0 -1.387756 8.319439 4.369448 15 6 0 -1.374620 7.097059 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421192 10.051807 22 6 0 0.857886 5.858316 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253857 5.357349 8.966506 25 6 0 1.297104 5.919485 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021028 11.717447 5.999917 33 1 0 0.817823 12.487726 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102788 8.976852 37 1 0 -0.985821 6.855574 10.483149 38 1 0 0.698095 5.838288 11.965386 39 1 0 3.166925 4.942200 8.552164 40 1 0 1.457208 5.942122 7.062411 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533511 10.963853 -0.886772 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972770 11.058207 4.869081 45 1 0 -0.281766 10.076405 6.174459 46 1 0 -0.494573 6.482812 3.647960 47 1 0 -2.270157 6.489648 3.598496 48 1 0 -1.344993 7.410126 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866806 5.493768 2.823403 0.000000 6 N 5.907175 5.167368 6.061648 3.048719 1.349074 7 N 7.601613 5.285949 5.338777 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034815 8.925616 10.063302 10 C 7.189297 5.813297 5.928083 3.984775 2.080283 11 C 6.561156 3.982411 5.028210 3.741038 1.345160 12 C 4.052710 3.007085 5.792980 2.422947 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744767 3.804663 5.649724 2.944306 5.024139 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868545 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505577 12.144594 7.892485 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977465 21 C 4.701045 8.665382 10.768247 6.001737 6.949263 22 C 6.075625 9.886394 11.546424 6.880411 7.851016 23 C 6.760274 10.151404 11.120802 6.682556 7.904205 24 C 6.290455 9.249927 9.830216 5.534744 7.064529 25 C 4.973136 7.935797 8.914511 4.405270 6.053725 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846447 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980753 6.887601 6.546462 4.704042 3.122217 33 H 6.737332 3.365109 4.828208 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787059 37 H 4.427397 8.674036 11.298870 6.505037 7.192869 38 H 6.777671 10.747578 12.586829 7.899436 8.690945 39 H 7.115922 9.693852 9.668459 5.729881 7.404561 40 H 4.910864 7.321489 7.922379 3.570873 5.580702 41 H 6.562426 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374236 44 H 4.113813 2.312376 6.121515 3.364315 2.072954 45 H 3.469332 3.842017 6.736501 2.721300 2.045092 46 H 4.222534 4.647729 5.539681 2.600253 5.139530 47 H 3.519091 4.381250 6.627517 3.931325 5.937969 48 H 4.645653 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617553 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203700 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992148 2.304925 7.760410 7.300750 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133338 10.263322 6.471873 1.163200 8.976754 20 C 5.554460 7.784806 2.454832 5.389839 6.772982 21 C 6.440170 8.698805 3.724344 4.831487 7.622100 22 C 7.152812 9.406121 4.867708 3.508833 8.222323 23 C 7.085741 9.284321 5.075384 2.592364 8.052061 24 C 6.288147 8.430477 4.238760 3.509921 7.248355 25 C 5.472099 7.641819 2.858098 4.832865 6.568497 26 C 3.967345 4.235141 4.396091 11.257938 4.550652 27 C 4.298816 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719898 5.417927 29 C 6.066676 5.267331 7.187959 13.816415 6.113401 30 C 5.836938 5.245079 6.664133 13.699685 6.073662 31 C 4.857164 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316526 9.512192 1.081578 33 H 3.231202 2.149867 6.099334 12.167841 3.146228 34 H 3.226170 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843275 8.883938 3.348751 7.721526 8.153150 37 H 6.802031 9.024343 4.065726 5.637402 8.015163 38 H 7.972970 10.212866 5.828343 3.488893 9.013698 39 H 6.562212 8.578167 4.881147 3.491350 7.393039 40 H 5.092054 7.138164 2.510728 5.649224 6.155588 41 H 4.081901 4.318742 4.905996 10.595727 4.391006 42 H 7.004643 5.974129 8.264397 14.814774 6.922400 43 H 6.641732 5.939034 7.426100 14.617256 6.859184 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521959 4.199696 2.742488 9.135010 3.758379 46 H 5.586614 6.843779 2.960712 9.583038 6.568124 47 H 6.614494 7.835273 3.473844 10.542459 7.681382 48 H 6.030957 6.810602 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159683 4.731838 4.781987 3.914749 4.692565 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264086 8.881980 8.853051 8.890330 9.230021 20 C 7.309189 5.297185 5.226718 4.916641 5.465132 21 C 8.284092 6.321272 6.463236 6.130110 6.765052 22 C 9.153080 7.397264 7.524140 7.324431 7.873301 23 C 9.153329 7.595892 7.556900 7.515573 7.904610 24 C 8.280360 6.770112 6.534335 6.570256 6.832694 25 C 7.315887 5.579826 5.285405 5.210331 5.525042 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699149 29 C 4.497785 5.047841 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819471 34 H 4.344881 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078767 5.685378 5.840864 4.953358 5.698308 37 H 8.525788 6.466333 6.754323 6.299349 7.053579 38 H 9.985319 8.252246 8.484253 8.258641 8.859304 39 H 8.535039 7.239675 6.881939 7.045991 7.166446 40 H 6.780923 5.113684 4.579128 4.582304 4.737392 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111662 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466857 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707143 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878090 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409051 7.713494 32 H 6.746701 7.906521 7.008224 8.765020 7.076467 33 H 5.678327 7.567055 7.153447 11.179733 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083686 4.955440 9.800544 6.064517 45 H 2.555791 3.869167 3.483059 8.044732 4.413092 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703540 4.533559 4.422008 9.434064 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969651 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525120 9.274493 8.063490 6.994383 28 C 10.016997 10.909607 10.633866 9.402266 8.360059 29 C 10.782031 11.775749 11.626901 10.449277 9.323761 30 C 10.267620 11.364511 11.379548 10.294629 9.076253 31 C 8.911631 10.035009 10.112538 9.078759 7.825609 32 H 7.833506 8.262569 7.985592 7.237016 6.752382 33 H 9.006956 9.962071 10.018097 9.125005 8.078408 34 H 5.034724 5.924457 5.771273 4.663885 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957415 8.575011 7.312902 6.347453 42 H 11.860704 12.842027 12.663809 11.466454 10.364405 43 H 11.002211 12.151967 12.249967 11.210270 9.958379 44 H 7.010199 8.165110 8.485537 7.726564 6.498072 45 H 5.332111 6.430307 6.739189 6.041059 4.859680 46 H 6.416947 7.395893 7.258204 6.091590 4.864244 47 H 6.812164 7.961308 8.093341 7.110860 5.799155 48 H 7.819359 8.911868 8.890888 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208427 6.996532 7.068755 33 H 3.021508 3.488299 3.856524 3.849265 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273038 9.075983 10.449157 11.099938 10.460602 38 H 9.977499 10.544085 11.929473 12.766791 12.311242 39 H 8.079407 8.103769 9.386937 10.526608 10.514690 40 H 5.843028 6.072480 7.416201 8.426693 8.268094 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100333 4.723515 3.483237 0.000000 36 H 7.827506 8.709917 8.492810 5.178803 5.218628 37 H 9.080976 8.294922 9.184195 5.563719 6.814671 38 H 10.967079 9.010728 10.799637 6.946768 8.936832 39 H 9.377401 7.290229 9.403193 4.963134 8.061233 40 H 7.075558 6.407531 7.500470 2.706053 5.604038 41 H 3.371138 5.065896 4.067393 3.174847 4.530688 42 H 3.392059 7.756105 4.611528 6.933902 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639877 2.570029 45 H 4.094747 4.608418 3.796235 2.550676 3.053242 46 H 4.261331 7.302312 6.149640 2.621643 3.063677 47 H 4.435082 8.525005 6.747796 3.870362 2.518517 48 H 3.081858 7.766876 5.619697 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735952 9.997407 7.251273 5.383586 42 H 11.086561 12.184475 13.837502 11.501682 9.447779 43 H 9.711805 11.111840 13.067893 11.482243 9.190487 44 H 5.969978 7.012849 8.966431 8.252740 6.073699 45 H 4.768282 5.425334 7.242692 6.626236 4.572175 46 H 5.815615 6.862950 8.427185 6.311202 3.969921 47 H 5.433506 7.012979 8.901665 7.516334 5.117787 48 H 6.732508 8.112564 9.909019 8.020445 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524338 6.457591 6.095051 4.759627 4.397999 47 H 4.917459 6.927965 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947154992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403212202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000023 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 776. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000059 -0.000003227 -0.000002004 2 9 -0.000000467 -0.000001537 -0.000000844 3 9 0.000002224 0.000002969 0.000001425 4 8 0.000000662 0.000000788 0.000000349 5 7 -0.000002159 0.000000665 0.000000903 6 7 -0.000002206 0.000001340 0.000001490 7 7 -0.000002884 0.000002123 0.000002196 8 7 0.000000558 -0.000000948 -0.000000859 9 7 -0.000000046 0.000001759 0.000001067 10 6 -0.000002830 0.000002538 0.000002167 11 6 -0.000002242 0.000001433 0.000001437 12 6 -0.000001551 -0.000000460 0.000000106 13 6 0.000000284 -0.000000096 -0.000000101 14 6 0.000000745 -0.000001351 -0.000000979 15 6 0.000002436 -0.000001038 -0.000001238 16 6 0.000000212 -0.000001554 -0.000001291 17 6 -0.000000600 -0.000002688 -0.000001686 18 6 -0.000000172 -0.000001508 -0.000000926 19 6 0.000000088 0.000001092 0.000000828 20 6 0.000000012 -0.000000905 -0.000000424 21 6 -0.000000808 -0.000001277 -0.000000595 22 6 -0.000000721 -0.000000676 -0.000000273 23 6 -0.000000107 0.000000540 0.000000303 24 6 0.000000777 0.000000933 0.000000466 25 6 0.000000826 0.000000218 -0.000000008 26 6 0.000000476 0.000000367 0.000000128 27 6 0.000001325 0.000001465 0.000000589 28 6 0.000001618 0.000001828 0.000000839 29 6 0.000001204 0.000001152 0.000000473 30 6 0.000000591 -0.000000021 -0.000000193 31 6 0.000000204 -0.000000388 -0.000000281 32 1 -0.000003125 0.000003092 0.000002743 33 1 -0.000002349 0.000000805 0.000001067 34 1 0.000000575 0.000000457 0.000000252 35 1 0.000000368 -0.000001963 -0.000001391 36 1 -0.000000706 -0.000003411 -0.000002071 37 1 -0.000001409 -0.000002136 -0.000001110 38 1 -0.000001369 -0.000000988 -0.000000344 39 1 0.000001339 0.000001811 0.000000886 40 1 0.000001312 0.000000650 0.000000052 41 1 0.000001544 0.000002031 0.000000976 42 1 0.000001501 0.000001467 0.000000623 43 1 0.000000243 -0.000000609 -0.000000453 44 1 -0.000001887 -0.000000983 -0.000000292 45 1 -0.000001776 -0.000000673 0.000000006 46 1 0.000002800 -0.000000359 -0.000000899 47 1 0.000002827 -0.000001892 -0.000001910 48 1 0.000002721 -0.000000835 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000047 Search for a local minimum. Step number 173 out of a maximum of 270 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 173 DE= -1.14D-11 DEPred=-1.02D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.32022613D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 -1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11436 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33853 -0.00000 0.00000 -0.00001 -0.00001 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.405703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980906 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486257 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101562 10.866821 5.939411 7 7 0 2.715600 12.471330 4.466385 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815388 4.272242 11.916707 10 6 0 3.051858 11.684264 5.520922 11 6 0 1.469567 12.101884 4.227251 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097052 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887686 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089387 6.421232 10.051808 22 6 0 0.857907 5.858356 10.892275 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253836 5.357307 8.966498 25 6 0 1.297084 5.919444 8.134982 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328127 2.028195 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385404 10.606026 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717455 5.999918 33 1 0 0.817805 12.487736 3.456416 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985784 6.855649 10.483152 38 1 0 0.698133 5.838360 11.965390 39 1 0 3.166889 4.942125 8.552153 40 1 0 1.457171 5.942051 7.062401 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494568 6.482806 3.647959 47 1 0 -2.270151 6.489640 3.598487 48 1 0 -1.344982 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493760 2.823405 0.000000 6 N 5.907169 5.167366 6.061633 3.048716 1.349074 7 N 7.601605 5.285948 5.338772 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034810 8.925611 10.063300 10 C 7.189291 5.813296 5.928070 3.984778 2.080283 11 C 6.561146 3.982411 5.028210 3.741047 1.345160 12 C 4.052702 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744772 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868536 18 C 2.542001 6.308365 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892480 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701047 8.665365 10.768232 6.001720 6.949229 22 C 6.075626 9.886379 11.546409 6.880395 7.850987 23 C 6.760273 10.151399 11.120799 6.682552 7.904202 24 C 6.290453 9.249934 9.830228 5.534754 7.064555 25 C 4.973133 7.935805 8.914525 4.405283 6.053755 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546445 4.704044 3.122217 33 H 6.737320 3.365110 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787048 37 H 4.427399 8.674007 11.298844 6.505009 7.192811 38 H 6.777673 10.747556 12.586806 7.899414 8.690900 39 H 7.115919 9.693867 9.668482 5.729902 7.404608 40 H 4.910858 7.321508 7.922408 3.570907 5.580760 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113805 2.312374 6.121509 3.364315 2.072953 45 H 3.469323 3.842016 6.736498 2.721303 2.045092 46 H 4.222537 4.647729 5.539693 2.600253 5.139532 47 H 3.519101 4.381246 6.627525 3.931325 5.937970 48 H 4.645658 3.477942 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063870 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819730 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992139 2.304926 7.760409 7.300744 18 C 5.189653 7.306773 1.376115 6.856585 6.492204 19 C 8.133337 10.263325 6.471871 1.163200 8.976756 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440134 8.698769 3.724341 4.831487 7.622063 22 C 7.152780 9.406089 4.867705 3.508833 8.222290 23 C 7.085739 9.284323 5.075383 2.592364 8.052063 24 C 6.288179 8.430514 4.238762 3.509920 7.248394 25 C 5.472134 7.641858 2.858101 4.832864 6.568538 26 C 3.967338 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410077 4.602544 28 C 5.365822 4.786296 6.515091 12.719892 5.417916 29 C 6.066664 5.267325 7.187959 13.816409 6.113391 30 C 5.836930 5.245075 6.664132 13.699680 6.073655 31 C 4.857158 4.749570 5.331942 12.486018 5.343216 32 H 2.100370 2.150388 6.316530 9.512196 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226169 4.967930 1.880402 8.087024 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883926 3.348751 7.721523 8.153141 37 H 6.801970 9.024278 4.065719 5.637403 8.015098 38 H 7.972920 10.212813 5.828339 3.488893 9.013644 39 H 6.562268 8.578233 4.881151 3.491349 7.393106 40 H 5.092122 7.138237 2.510734 5.649224 6.155663 41 H 4.081888 4.318743 4.905997 10.595721 4.390998 42 H 7.004631 5.974122 8.264396 14.814769 6.922388 43 H 6.641725 5.939029 7.426099 14.617251 6.859177 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758382 46 H 5.586612 6.843786 2.960709 9.583032 6.568127 47 H 6.614493 7.835277 3.473845 10.542458 7.681384 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731829 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264087 8.881977 8.853046 8.890327 9.230017 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284058 6.321244 6.463218 6.130105 6.765056 22 C 9.153050 7.397241 7.524125 7.324426 7.873303 23 C 9.153328 7.595888 7.556896 7.515571 7.904607 24 C 8.280391 6.770129 6.534345 6.570258 6.832686 25 C 7.315920 5.579847 5.285417 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092216 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592409 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525728 6.466286 6.754294 6.299339 7.053586 38 H 9.985272 8.252211 8.484231 8.258635 8.859308 39 H 8.535094 7.239708 6.881959 7.045995 7.166434 40 H 6.780986 5.113727 4.579156 4.582310 4.737377 41 H 3.848328 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814727 4.228686 45 H 3.310800 1.091173 2.181882 2.751039 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758717 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746703 7.906515 7.008222 8.765024 7.076467 33 H 5.678326 7.567044 7.153442 11.179733 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083678 4.955434 9.800542 6.064513 45 H 2.555789 3.869157 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052544 47 H 2.703543 4.533569 4.422013 9.434063 5.597927 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001891 8.952576 7.852909 6.652486 27 C 8.630672 9.525105 9.274489 8.063500 6.994396 28 C 10.016981 10.909592 10.633862 9.402277 8.360072 29 C 10.782015 11.775734 11.626897 10.449287 9.323773 30 C 10.267603 11.364496 11.379544 10.294637 9.076263 31 C 8.911614 10.034993 10.112533 9.078767 7.825619 32 H 7.833469 8.262535 7.985595 7.237059 6.752426 33 H 9.006923 9.962043 10.018096 9.125032 8.078437 34 H 5.034708 5.924442 5.771269 4.663893 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261354 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312913 6.347467 42 H 11.860688 12.842011 12.663805 11.466464 10.364417 43 H 11.002195 12.151951 12.249963 11.210278 9.958388 44 H 7.010173 8.165089 8.485534 7.726581 6.498092 45 H 5.332082 6.430284 6.739187 6.041079 4.859703 46 H 6.416950 7.395893 7.258199 6.091578 4.864233 47 H 6.812178 7.961320 8.093342 7.110850 5.799144 48 H 7.819360 8.911867 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996520 7.068747 33 H 3.021516 3.488309 3.856532 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273010 9.075956 10.449130 11.099910 10.460573 38 H 9.977476 10.544063 11.929450 12.766768 12.311219 39 H 8.079426 8.103791 9.386959 10.526628 10.514709 40 H 5.843054 6.072509 7.416229 8.426719 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917607 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709909 8.492797 5.178799 5.218630 37 H 9.080948 8.294855 9.184136 5.563693 6.814661 38 H 10.967056 9.010671 10.799591 6.946747 8.936826 39 H 9.377419 7.290304 9.403243 4.963152 8.061238 40 H 7.075581 6.407611 7.500527 2.706087 5.604045 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756091 4.611531 6.933903 6.070355 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302314 6.149651 2.621642 3.063677 47 H 4.435081 8.525007 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735926 9.997385 7.251296 5.383618 42 H 11.086560 12.184447 13.837478 11.501703 9.447804 43 H 9.711802 11.111811 13.067870 11.482261 9.190508 44 H 5.969970 7.012805 8.966399 8.252771 6.073737 45 H 4.768271 5.425284 7.242657 6.626271 4.572221 46 H 5.815619 6.862956 8.427188 6.311187 3.969901 47 H 5.433517 7.013001 8.901682 7.516316 5.117762 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457599 6.095055 4.759626 4.398000 47 H 4.917466 6.927969 6.017024 4.916230 4.842946 48 H 3.562378 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950593513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406650515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000028 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000003103 -0.000001998 2 9 -0.000000508 -0.000001479 -0.000000905 3 9 0.000002279 0.000002940 0.000001401 4 8 0.000000661 0.000000846 0.000000406 5 7 -0.000002064 0.000000751 0.000001038 6 7 -0.000002390 0.000001530 0.000001536 7 7 -0.000002869 0.000002382 0.000002223 8 7 0.000000368 -0.000000968 -0.000000670 9 7 0.000000048 0.000001676 0.000001156 10 6 -0.000002733 0.000002227 0.000002133 11 6 -0.000002505 0.000001108 0.000001287 12 6 -0.000001370 -0.000000262 0.000000117 13 6 0.000000028 -0.000000147 -0.000000105 14 6 0.000000877 -0.000001200 -0.000001073 15 6 0.000002347 -0.000001108 -0.000001294 16 6 0.000000479 -0.000001792 -0.000001108 17 6 -0.000000295 -0.000002766 -0.000001730 18 6 0.000000074 -0.000001566 -0.000001015 19 6 -0.000000025 0.000001198 0.000000744 20 6 -0.000000043 -0.000000803 -0.000000645 21 6 -0.000000802 -0.000001327 -0.000000742 22 6 -0.000000878 -0.000000618 -0.000000216 23 6 0.000000088 0.000000425 0.000000325 24 6 0.000000743 0.000000972 0.000000418 25 6 0.000000656 0.000000369 0.000000017 26 6 0.000000640 0.000000253 0.000000032 27 6 0.000001214 0.000001442 0.000000709 28 6 0.000001541 0.000001873 0.000000824 29 6 0.000001266 0.000001112 0.000000453 30 6 0.000000500 -0.000000001 -0.000000083 31 6 0.000000260 -0.000000409 -0.000000386 32 1 -0.000003072 0.000003097 0.000002778 33 1 -0.000002286 0.000000852 0.000001094 34 1 0.000000550 0.000000502 0.000000115 35 1 0.000000415 -0.000001981 -0.000001380 36 1 -0.000000824 -0.000003376 -0.000002037 37 1 -0.000001415 -0.000002212 -0.000001086 38 1 -0.000001383 -0.000001030 -0.000000325 39 1 0.000001366 0.000001845 0.000000886 40 1 0.000001347 0.000000643 0.000000169 41 1 0.000001541 0.000002034 0.000000976 42 1 0.000001504 0.000001471 0.000000606 43 1 0.000000238 -0.000000601 -0.000000450 44 1 -0.000001855 -0.000001044 -0.000000170 45 1 -0.000001743 -0.000000687 -0.000000070 46 1 0.000002830 -0.000000347 -0.000000881 47 1 0.000002844 -0.000001883 -0.000001900 48 1 0.000002719 -0.000000838 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000037 Search for a local minimum. Step number 174 out of a maximum of 270 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 174 DE= -3.64D-12 DEPred=-1.41D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.62162047D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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-0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.326103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099839 6 7 0 2.101565 10.866824 5.939413 7 7 0 2.715611 12.471320 4.466377 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520920 11 6 0 1.469577 12.101878 4.227243 12 6 0 -0.145203 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421201 10.051807 22 6 0 0.857891 5.858325 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357339 8.966504 25 6 0 1.297099 5.919475 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021026 11.717450 5.999916 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122445 36 1 0 -2.739550 7.102790 8.976853 37 1 0 -0.985812 6.855592 10.483150 38 1 0 0.698104 5.838305 11.965387 39 1 0 3.166916 4.942182 8.552161 40 1 0 1.457199 5.942105 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972771 11.058205 4.869081 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410124 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866807 5.493766 2.823403 0.000000 6 N 5.907173 5.167368 6.061644 3.048718 1.349074 7 N 7.601610 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189295 5.813297 5.928079 3.984776 2.080283 11 C 6.561153 3.982411 5.028210 3.741040 1.345160 12 C 4.052708 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744768 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701046 8.665379 10.768243 6.001733 6.949255 22 C 6.075625 9.886392 11.546420 6.880407 7.851010 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064536 25 C 4.973135 7.935799 8.914514 4.405273 6.053733 26 C 5.253766 2.376527 3.627470 2.356603 2.962340 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980752 6.887601 6.546457 4.704042 3.122217 33 H 6.737328 3.365109 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674030 11.298864 6.505030 7.192855 38 H 6.777672 10.747573 12.586824 7.899431 8.690935 39 H 7.115921 9.693856 9.668464 5.729887 7.404572 40 H 4.910862 7.321493 7.922386 3.570881 5.580716 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113810 2.312377 6.121513 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600252 5.139530 47 H 3.519094 4.381249 6.627520 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203700 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980253 7.992145 2.304925 7.760410 7.300748 18 C 5.189657 7.306775 1.376115 6.856586 6.492206 19 C 8.133339 10.263324 6.471873 1.163200 8.976755 20 C 5.554459 7.784806 2.454832 5.389839 6.772982 21 C 6.440162 8.698797 3.724344 4.831487 7.622092 22 C 7.152805 9.406114 4.867707 3.508834 8.222316 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288155 8.430486 4.238761 3.509921 7.248365 25 C 5.472108 7.641829 2.858099 4.832865 6.568507 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602549 28 C 5.365832 4.786299 6.515091 12.719896 5.417923 29 C 6.066673 5.267329 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843273 8.883934 3.348751 7.721526 8.153148 37 H 6.802016 9.024328 4.065725 5.637402 8.015148 38 H 7.972959 10.212854 5.828342 3.488893 9.013686 39 H 6.562226 8.578184 4.881148 3.491350 7.393056 40 H 5.092071 7.138182 2.510729 5.649224 6.155606 41 H 4.081897 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922396 43 H 6.641730 5.939032 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568125 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810602 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781986 3.914749 4.692566 18 C 6.611854 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309189 5.297184 5.226718 4.916640 5.465132 21 C 8.284084 6.321265 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556899 7.515573 7.904609 24 C 8.280368 6.770116 6.534338 6.570256 6.832691 25 C 7.315895 5.579831 5.285408 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497784 5.047840 4.346676 5.135767 5.140031 30 C 4.211041 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953358 5.698309 37 H 8.525774 6.466323 6.754316 6.299346 7.053581 38 H 9.985309 8.252238 8.484248 8.258640 8.859304 39 H 8.535053 7.239683 6.881944 7.045992 7.166443 40 H 6.780938 5.113695 4.579135 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746702 7.906519 7.008224 8.765022 7.076467 33 H 5.678326 7.567052 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826015 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869164 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533561 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001903 8.952579 7.852902 6.652477 27 C 8.630684 9.525116 9.274492 8.063492 6.994386 28 C 10.016993 10.909604 10.633865 9.402269 8.360062 29 C 10.782027 11.775746 11.626900 10.449279 9.323764 30 C 10.267616 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035006 10.112537 9.078761 7.825611 32 H 7.833498 8.262562 7.985594 7.237027 6.752393 33 H 9.006949 9.962065 10.018098 9.125012 8.078415 34 H 5.034720 5.924453 5.771272 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151402 36 H 2.939961 4.261351 5.278645 5.289685 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575010 7.312904 6.347456 42 H 11.860701 12.842023 12.663808 11.466456 10.364408 43 H 11.002208 12.151963 12.249967 11.210272 9.958381 44 H 7.010193 8.165105 8.485537 7.726568 6.498077 45 H 5.332104 6.430302 6.739189 6.041064 4.859685 46 H 6.416947 7.395892 7.258203 6.091587 4.864241 47 H 6.812167 7.961311 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426512 6.208423 6.996528 7.068753 33 H 3.021510 3.488301 3.856526 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273031 9.075976 10.449151 11.099932 10.460595 38 H 9.977494 10.544080 11.929468 12.766786 12.311237 39 H 8.079412 8.103774 9.386942 10.526613 10.514694 40 H 5.843034 6.072487 7.416207 8.426699 8.268100 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492807 5.178801 5.218628 37 H 9.080970 8.294906 9.184181 5.563713 6.814668 38 H 10.967074 9.010715 10.799627 6.946763 8.936831 39 H 9.377406 7.290248 9.403205 4.963138 8.061234 40 H 7.075564 6.407551 7.500484 2.706061 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756101 4.611529 6.933902 6.070355 43 H 2.137623 7.874465 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525006 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251278 5.383593 42 H 11.086561 12.184469 13.837497 11.501687 9.447784 43 H 9.711805 11.111834 13.067888 11.482247 9.190492 44 H 5.969976 7.012839 8.966424 8.252748 6.073708 45 H 4.768279 5.425323 7.242684 6.626245 4.572186 46 H 5.815617 6.862952 8.427185 6.311198 3.969916 47 H 5.433509 7.012984 8.901669 7.516329 5.117780 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947777818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403834983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2356 79. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000171 -0.000003175 -0.000002047 2 9 -0.000000424 -0.000001547 -0.000000867 3 9 0.000002249 0.000002959 0.000001408 4 8 0.000000660 0.000000791 0.000000386 5 7 -0.000002035 0.000000744 0.000000923 6 7 -0.000002311 0.000001388 0.000001397 7 7 -0.000002855 0.000002253 0.000002078 8 7 0.000000441 -0.000000949 -0.000000746 9 7 0.000000035 0.000001709 0.000001139 10 6 -0.000002815 0.000002392 0.000002318 11 6 -0.000002435 0.000001267 0.000001460 12 6 -0.000001494 -0.000000384 0.000000102 13 6 0.000000247 -0.000000079 -0.000000124 14 6 0.000000743 -0.000001320 -0.000000996 15 6 0.000002426 -0.000001060 -0.000001254 16 6 0.000000326 -0.000001618 -0.000001242 17 6 -0.000000466 -0.000002728 -0.000001680 18 6 -0.000000054 -0.000001516 -0.000001015 19 6 -0.000000185 0.000001255 0.000000593 20 6 -0.000000031 -0.000000871 -0.000000510 21 6 -0.000000763 -0.000001306 -0.000000596 22 6 -0.000000602 -0.000000730 -0.000000296 23 6 -0.000000019 0.000000490 0.000000365 24 6 0.000000743 0.000000933 0.000000593 25 6 0.000000820 0.000000221 0.000000038 26 6 0.000000508 0.000000352 0.000000082 27 6 0.000001275 0.000001466 0.000000642 28 6 0.000001620 0.000001815 0.000000866 29 6 0.000001219 0.000001154 0.000000437 30 6 0.000000549 -0.000000011 -0.000000156 31 6 0.000000185 -0.000000404 -0.000000229 32 1 -0.000003081 0.000003109 0.000002749 33 1 -0.000002301 0.000000817 0.000001093 34 1 0.000000586 0.000000461 0.000000221 35 1 0.000000372 -0.000001963 -0.000001392 36 1 -0.000000748 -0.000003410 -0.000002041 37 1 -0.000001431 -0.000002140 -0.000001099 38 1 -0.000001385 -0.000000988 -0.000000381 39 1 0.000001313 0.000001837 0.000000883 40 1 0.000001318 0.000000653 0.000000074 41 1 0.000001539 0.000002037 0.000000964 42 1 0.000001503 0.000001472 0.000000610 43 1 0.000000240 -0.000000604 -0.000000457 44 1 -0.000001880 -0.000001008 -0.000000270 45 1 -0.000001776 -0.000000683 -0.000000024 46 1 0.000002799 -0.000000354 -0.000000898 47 1 0.000002830 -0.000001890 -0.000001908 48 1 0.000002720 -0.000000836 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000037 Search for a local minimum. Step number 175 out of a maximum of 270 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 175 DE= 4.55D-13 DEPred=-8.33D-12 R=-5.46D-02 Trust test=-5.46D-02 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.23804914D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001609 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.734188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456005 9.486255 0.047737 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866821 5.939412 7 7 0 2.715601 12.471328 4.466384 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272243 11.916708 10 6 0 3.051859 11.684263 5.520923 11 6 0 1.469568 12.101883 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421229 10.051808 22 6 0 0.857905 5.858353 10.892275 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253838 5.357310 8.966499 25 6 0 1.297085 5.919447 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385403 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717454 5.999918 33 1 0 0.817807 12.487735 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985787 6.855643 10.483152 38 1 0 0.698130 5.838355 11.965390 39 1 0 3.166892 4.942131 8.552155 40 1 0 1.457174 5.942056 7.062402 41 1 0 1.969916 8.712425 2.474867 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 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6.298879 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030752 5.284954 19 C 8.184973 11.505572 12.144591 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665366 10.768233 6.001721 6.949232 22 C 6.075626 9.886380 11.546411 6.880397 7.850989 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249934 9.830228 5.534754 7.064553 25 C 4.973133 7.935804 8.914524 4.405282 6.053752 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546448 4.704043 3.122217 33 H 6.737321 3.365110 4.828215 4.230254 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674008 11.298846 6.505011 7.192815 38 H 6.777673 10.747557 12.586808 7.899415 8.690903 39 H 7.115919 9.693866 9.668482 5.729901 7.404604 40 H 4.910859 7.321506 7.922407 3.570905 5.580756 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113805 2.312374 6.121509 3.364315 2.072953 45 H 3.469323 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539692 2.600252 5.139531 47 H 3.519100 4.381246 6.627524 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063869 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992139 2.304926 7.760409 7.300743 18 C 5.189653 7.306773 1.376115 6.856585 6.492203 19 C 8.133336 10.263324 6.471871 1.163200 8.976755 20 C 5.554456 7.784804 2.454832 5.389837 6.772980 21 C 6.440136 8.698772 3.724341 4.831487 7.622065 22 C 7.152782 9.406091 4.867705 3.508833 8.222292 23 C 7.085739 9.284322 5.075383 2.592364 8.052062 24 C 6.288176 8.430511 4.238762 3.509920 7.248391 25 C 5.472131 7.641855 2.858101 4.832864 6.568534 26 C 3.967339 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245075 6.664132 13.699680 6.073656 31 C 4.857159 4.749570 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316529 9.512195 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967929 1.880402 8.087025 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883927 3.348751 7.721523 8.153141 37 H 6.801974 9.024283 4.065720 5.637403 8.015102 38 H 7.972924 10.212816 5.828339 3.488892 9.013647 39 H 6.562264 8.578228 4.881150 3.491349 7.393101 40 H 5.092117 7.138231 2.510734 5.649224 6.155657 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974123 8.264396 14.814770 6.922390 43 H 6.641726 5.939030 7.426099 14.617252 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568127 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810604 4.158687 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890327 9.230017 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284060 6.321246 6.463220 6.130105 6.765056 22 C 9.153052 7.397242 7.524126 7.324427 7.873303 23 C 9.153328 7.595889 7.556896 7.515571 7.904607 24 C 8.280388 6.770128 6.534344 6.570258 6.832686 25 C 7.315917 5.579845 5.285416 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534738 3.002057 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497784 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525732 6.466290 6.754296 6.299339 7.053585 38 H 9.985275 8.252213 8.484232 8.258635 8.859308 39 H 8.535090 7.239705 6.881957 7.045995 7.166436 40 H 6.780981 5.113724 4.579154 4.582310 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322071 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694440 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451318 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497481 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409046 7.713491 32 H 6.746702 7.906515 7.008222 8.765023 7.076466 33 H 5.678326 7.567045 7.153442 11.179732 8.001357 34 H 2.419864 4.139244 3.115771 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631278 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083678 4.955435 9.800542 6.064513 45 H 2.555789 3.869157 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402901 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969636 9.001893 8.952576 7.852908 6.652485 27 C 8.630673 9.525106 9.274490 8.063500 6.994396 28 C 10.016983 10.909593 10.633863 9.402277 8.360072 29 C 10.782016 11.775735 11.626897 10.449287 9.323772 30 C 10.267604 11.364497 11.379545 10.294637 9.076263 31 C 8.911615 10.034994 10.112534 9.078766 7.825618 32 H 7.833471 8.262537 7.985594 7.237055 6.752422 33 H 9.006926 9.962044 10.018096 9.125030 8.078435 34 H 5.034709 5.924443 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179263 8.957402 8.575009 7.312913 6.347466 42 H 11.860689 12.842013 12.663805 11.466464 10.364416 43 H 11.002196 12.151952 12.249963 11.210278 9.958388 44 H 7.010175 8.165090 8.485534 7.726580 6.498090 45 H 5.332084 6.430285 6.739187 6.041077 4.859701 46 H 6.416950 7.395893 7.258200 6.091580 4.864234 47 H 6.812177 7.961319 8.093341 7.110850 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996521 7.068748 33 H 3.021516 3.488308 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100760 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273012 9.075958 10.449132 11.099912 10.460575 38 H 9.977478 10.544064 11.929452 12.766769 12.311220 39 H 8.079425 8.103790 9.386958 10.526628 10.514708 40 H 5.843052 6.072508 7.416227 8.426717 8.268116 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709909 8.492798 5.178799 5.218629 37 H 9.080950 8.294860 9.184141 5.563695 6.814661 38 H 10.967057 9.010675 10.799594 6.946749 8.936826 39 H 9.377418 7.290298 9.403239 4.963151 8.061238 40 H 7.075580 6.407604 7.500523 2.706085 5.604045 41 H 3.371138 5.065887 4.067403 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070354 43 H 2.137623 7.874461 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735928 9.997387 7.251295 5.383616 42 H 11.086560 12.184449 13.837480 11.501702 9.447802 43 H 9.711802 11.111813 13.067871 11.482260 9.190507 44 H 5.969970 7.012808 8.966401 8.252768 6.073734 45 H 4.768272 5.425287 7.242659 6.626268 4.572218 46 H 5.815619 6.862956 8.427188 6.311188 3.969903 47 H 5.433516 7.012999 8.901681 7.516318 5.117764 48 H 6.732513 8.112567 9.909021 8.020435 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524347 6.457599 6.095055 4.759627 4.397999 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950628241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406685264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3445 3338. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000344 -0.000003118 -0.000001987 2 9 -0.000000526 -0.000001475 -0.000000895 3 9 0.000002268 0.000002944 0.000001406 4 8 0.000000658 0.000000844 0.000000390 5 7 -0.000002095 0.000000699 0.000001044 6 7 -0.000002356 0.000001513 0.000001523 7 7 -0.000002834 0.000002335 0.000002222 8 7 0.000000358 -0.000000954 -0.000000702 9 7 0.000000005 0.000001706 0.000001117 10 6 -0.000002769 0.000002289 0.000002127 11 6 -0.000002440 0.000001170 0.000001323 12 6 -0.000001400 -0.000000310 0.000000116 13 6 0.000000060 -0.000000128 -0.000000105 14 6 0.000000852 -0.000001226 -0.000001064 15 6 0.000002367 -0.000001092 -0.000001283 16 6 0.000000515 -0.000001779 -0.000001122 17 6 -0.000000362 -0.000002762 -0.000001684 18 6 0.000000055 -0.000001540 -0.000001067 19 6 0.000000129 0.000001100 0.000000878 20 6 -0.000000033 -0.000000829 -0.000000587 21 6 -0.000000827 -0.000001306 -0.000000739 22 6 -0.000000952 -0.000000583 -0.000000200 23 6 0.000000055 0.000000446 0.000000308 24 6 0.000000753 0.000000978 0.000000321 25 6 0.000000657 0.000000362 -0.000000005 26 6 0.000000622 0.000000262 0.000000066 27 6 0.000001234 0.000001445 0.000000683 28 6 0.000001534 0.000001878 0.000000817 29 6 0.000001254 0.000001112 0.000000470 30 6 0.000000525 -0.000000009 -0.000000106 31 6 0.000000275 -0.000000401 -0.000000401 32 1 -0.000003093 0.000003097 0.000002763 33 1 -0.000002306 0.000000853 0.000001073 34 1 0.000000547 0.000000496 0.000000136 35 1 0.000000407 -0.000001982 -0.000001378 36 1 -0.000000806 -0.000003380 -0.000002050 37 1 -0.000001404 -0.000002211 -0.000001091 38 1 -0.000001382 -0.000001033 -0.000000303 39 1 0.000001385 0.000001836 0.000000886 40 1 0.000001345 0.000000648 0.000000162 41 1 0.000001547 0.000002030 0.000000979 42 1 0.000001502 0.000001468 0.000000616 43 1 0.000000242 -0.000000604 -0.000000450 44 1 -0.000001857 -0.000001030 -0.000000186 45 1 -0.000001747 -0.000000685 -0.000000053 46 1 0.000002823 -0.000000349 -0.000000885 47 1 0.000002839 -0.000001886 -0.000001901 48 1 0.000002719 -0.000000839 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000036 Search for a local minimum. Step number 176 out of a maximum of 270 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 176 DE= 2.86D-11 DEPred=-6.73D-12 R=-4.25D+00 Trust test=-4.25D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.15935767D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.496792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866823 5.939413 7 7 0 2.715612 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815388 4.272243 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469578 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017361 4.743806 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857891 5.858326 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357338 8.966504 25 6 0 1.297099 5.919475 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717449 5.999918 33 1 0 0.817819 12.487728 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102789 8.976852 37 1 0 -0.985812 6.855593 10.483150 38 1 0 0.698105 5.838306 11.965387 39 1 0 3.166916 4.942181 8.552161 40 1 0 1.457199 5.942104 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550722 0.427230 44 1 0 -0.972771 11.058206 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061645 3.048718 1.349074 7 N 7.601610 5.285950 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344012 9 N 9.345495 12.620232 13.034813 8.925615 10.063301 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561153 3.982412 5.028210 3.741040 1.345160 12 C 4.052708 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649726 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429882 4.688937 5.977463 21 C 4.701046 8.665379 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682555 7.904204 24 C 6.290455 9.249930 9.830219 5.534747 7.064535 25 C 4.973135 7.935799 8.914514 4.405273 6.053733 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546458 4.704042 3.122217 33 H 6.737329 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243010 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674029 11.298863 6.505030 7.192854 38 H 6.777671 10.747573 12.586823 7.899430 8.690934 39 H 7.115921 9.693856 9.668465 5.729887 7.404572 40 H 4.910862 7.321494 7.922386 3.570882 5.580716 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113811 2.312377 6.121513 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600253 5.139530 47 H 3.519094 4.381249 6.627520 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063870 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203699 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270290 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133337 10.263322 6.471873 1.163200 8.976753 20 C 5.554458 7.784805 2.454832 5.389838 6.772981 21 C 6.440160 8.698796 3.724344 4.831487 7.622090 22 C 7.152803 9.406112 4.867707 3.508834 8.222314 23 C 7.085740 9.284321 5.075384 2.592364 8.052061 24 C 6.288155 8.430486 4.238761 3.509921 7.248364 25 C 5.472108 7.641829 2.858099 4.832865 6.568507 26 C 3.967344 4.235141 4.396091 11.257936 4.550651 27 C 4.298813 4.257277 5.160077 11.410080 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749572 5.331944 12.486022 5.343220 32 H 2.100370 2.150389 6.316527 9.512192 1.081578 33 H 3.231202 2.149868 6.099335 12.167841 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883934 3.348751 7.721525 8.153147 37 H 6.802014 9.024326 4.065725 5.637402 8.015146 38 H 7.972957 10.212851 5.828342 3.488893 9.013683 39 H 6.562226 8.578183 4.881148 3.491350 7.393055 40 H 5.092071 7.138182 2.510730 5.649224 6.155606 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264086 8.881980 8.853050 8.890329 9.230020 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463232 6.130109 6.765053 22 C 9.153072 7.397258 7.524137 7.324430 7.873302 23 C 9.153328 7.595891 7.556899 7.515573 7.904609 24 C 8.280367 6.770117 6.534338 6.570257 6.832692 25 C 7.315894 5.579832 5.285408 5.210332 5.525040 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685376 5.840863 4.953359 5.698309 37 H 8.525773 6.466322 6.754315 6.299346 7.053581 38 H 9.985307 8.252237 8.484248 8.258640 8.859305 39 H 8.535053 7.239684 6.881945 7.045992 7.166443 40 H 6.780939 5.113696 4.579135 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878648 5.049175 4.694441 5.099553 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765020 7.076466 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240173 9.655016 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083684 4.955438 9.800544 6.064516 45 H 2.555790 3.869164 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652477 27 C 8.630683 9.525116 9.274492 8.063492 6.994386 28 C 10.016993 10.909603 10.633865 9.402269 8.360062 29 C 10.782027 11.775745 11.626900 10.449280 9.323764 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825611 32 H 7.833495 8.262559 7.985592 7.237026 6.752392 33 H 9.006948 9.962064 10.018097 9.125011 8.078415 34 H 5.034720 5.924453 5.771272 4.663887 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575010 7.312904 6.347456 42 H 11.860700 12.842023 12.663807 11.466456 10.364408 43 H 11.002208 12.151963 12.249967 11.210272 9.958382 44 H 7.010193 8.165105 8.485537 7.726569 6.498077 45 H 5.332104 6.430302 6.739189 6.041064 4.859686 46 H 6.416948 7.395893 7.258203 6.091587 4.864241 47 H 6.812167 7.961311 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100762 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273031 9.075976 10.449150 11.099931 10.460595 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079412 8.103774 9.386942 10.526613 10.514695 40 H 5.843034 6.072487 7.416208 8.426700 8.268100 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492807 5.178801 5.218628 37 H 9.080970 8.294904 9.184180 5.563712 6.814668 38 H 10.967073 9.010712 10.799625 6.946763 8.936831 39 H 9.377406 7.290247 9.403205 4.963138 8.061234 40 H 7.075564 6.407551 7.500484 2.706062 5.604040 41 H 3.371138 5.065893 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261332 7.302312 6.149642 2.621643 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251279 5.383594 42 H 11.086561 12.184468 13.837496 11.501687 9.447785 43 H 9.711805 11.111833 13.067888 11.482247 9.190493 44 H 5.969976 7.012838 8.966423 8.252748 6.073709 45 H 4.768278 5.425322 7.242683 6.626246 4.572187 46 H 5.815617 6.862952 8.427186 6.311198 3.969916 47 H 5.433509 7.012984 8.901669 7.516330 5.117780 48 H 6.732510 8.112565 9.909020 8.020442 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947910760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403967933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000103 -0.000003201 -0.000002025 2 9 -0.000000425 -0.000001547 -0.000000863 3 9 0.000002241 0.000002961 0.000001414 4 8 0.000000671 0.000000789 0.000000373 5 7 -0.000002090 0.000000758 0.000000884 6 7 -0.000002253 0.000001358 0.000001478 7 7 -0.000002917 0.000002193 0.000002134 8 7 0.000000534 -0.000000964 -0.000000786 9 7 -0.000000025 0.000001743 0.000001086 10 6 -0.000002798 0.000002442 0.000002245 11 6 -0.000002359 0.000001327 0.000001421 12 6 -0.000001516 -0.000000401 0.000000096 13 6 0.000000253 -0.000000095 -0.000000108 14 6 0.000000755 -0.000001327 -0.000000990 15 6 0.000002419 -0.000001056 -0.000001250 16 6 0.000000199 -0.000001568 -0.000001293 17 6 -0.000000490 -0.000002707 -0.000001723 18 6 -0.000000132 -0.000001538 -0.000000882 19 6 0.000000072 0.000001105 0.000000816 20 6 -0.000000022 -0.000000868 -0.000000499 21 6 -0.000000778 -0.000001298 -0.000000625 22 6 -0.000000726 -0.000000674 -0.000000262 23 6 -0.000000124 0.000000550 0.000000279 24 6 0.000000768 0.000000938 0.000000467 25 6 0.000000797 0.000000236 0.000000027 26 6 0.000000505 0.000000355 0.000000084 27 6 0.000001298 0.000001461 0.000000624 28 6 0.000001623 0.000001816 0.000000860 29 6 0.000001222 0.000001152 0.000000442 30 6 0.000000556 -0.000000010 -0.000000163 31 6 0.000000161 -0.000000391 -0.000000238 32 1 -0.000003095 0.000003099 0.000002754 33 1 -0.000002308 0.000000807 0.000001098 34 1 0.000000580 0.000000461 0.000000228 35 1 0.000000376 -0.000001962 -0.000001391 36 1 -0.000000729 -0.000003408 -0.000002058 37 1 -0.000001421 -0.000002147 -0.000001099 38 1 -0.000001369 -0.000001000 -0.000000354 39 1 0.000001343 0.000001821 0.000000891 40 1 0.000001324 0.000000651 0.000000062 41 1 0.000001537 0.000002037 0.000000968 42 1 0.000001502 0.000001471 0.000000611 43 1 0.000000239 -0.000000604 -0.000000454 44 1 -0.000001884 -0.000001002 -0.000000273 45 1 -0.000001773 -0.000000683 -0.000000007 46 1 0.000002807 -0.000000357 -0.000000897 47 1 0.000002831 -0.000001889 -0.000001907 48 1 0.000002721 -0.000000834 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000033 Search for a local minimum. Step number 177 out of a maximum of 270 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 177 DE= -2.18D-11 DEPred=-6.50D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.88948397D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001490 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.756260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456005 9.486254 0.047737 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866822 5.939411 7 7 0 2.715601 12.471328 4.466384 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272242 11.916708 10 6 0 3.051859 11.684263 5.520922 11 6 0 1.469569 12.101883 4.227250 12 6 0 -0.145206 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887686 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421227 10.051808 22 6 0 0.857904 5.858351 10.892275 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253838 5.357311 8.966499 25 6 0 1.297086 5.919448 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385403 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717454 5.999918 33 1 0 0.817807 12.487735 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985788 6.855640 10.483152 38 1 0 0.698128 5.838351 11.965390 39 1 0 3.166893 4.942134 8.552155 40 1 0 1.457175 5.942059 7.062402 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533519 10.963864 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494568 6.482806 3.647960 47 1 0 -2.270151 6.489641 3.598488 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493761 2.823405 0.000000 6 N 5.907169 5.167366 6.061635 3.048716 1.349074 7 N 7.601605 5.285948 5.338773 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063301 10 C 7.189291 5.813295 5.928072 3.984778 2.080283 11 C 6.561147 3.982411 5.028210 3.741046 1.345160 12 C 4.052703 3.007084 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744771 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665367 10.768234 6.001722 6.949233 22 C 6.075626 9.886381 11.546411 6.880397 7.850991 23 C 6.760273 10.151400 11.120799 6.682552 7.904203 24 C 6.290453 9.249933 9.830227 5.534753 7.064552 25 C 4.973133 7.935804 8.914524 4.405282 6.053752 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980749 6.887599 6.546448 4.704043 3.122217 33 H 6.737321 3.365109 4.828215 4.230254 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674010 11.298847 6.505012 7.192818 38 H 6.777673 10.747558 12.586809 7.899416 8.690906 39 H 7.115919 9.693866 9.668480 5.729900 7.404603 40 H 4.910859 7.321505 7.922405 3.570903 5.580754 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113805 2.312374 6.121510 3.364315 2.072953 45 H 3.469324 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600252 5.139531 47 H 3.519100 4.381247 6.627524 3.931325 5.937970 48 H 4.645658 3.477943 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992140 2.304926 7.760410 7.300744 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133337 10.263325 6.471872 1.163200 8.976756 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440139 8.698774 3.724341 4.831487 7.622068 22 C 7.152784 9.406093 4.867705 3.508833 8.222294 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288176 8.430510 4.238762 3.509920 7.248390 25 C 5.472131 7.641854 2.858101 4.832864 6.568533 26 C 3.967339 4.235142 4.396091 11.257933 4.550648 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245075 6.664132 13.699681 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150389 6.316530 9.512196 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090364 3.317868 10.925757 6.120402 36 H 6.843268 8.883927 3.348751 7.721524 8.153142 37 H 6.801977 9.024286 4.065720 5.637403 8.015106 38 H 7.972926 10.212819 5.828339 3.488893 9.013651 39 H 6.562262 8.578226 4.881150 3.491349 7.393099 40 H 5.092114 7.138229 2.510734 5.649224 6.155655 41 H 4.081890 4.318743 4.905997 10.595722 4.391000 42 H 7.004632 5.974123 8.264396 14.814770 6.922390 43 H 6.641726 5.939029 7.426099 14.617252 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843785 2.960709 9.583032 6.568127 47 H 6.614493 7.835277 3.473845 10.542458 7.681383 48 H 6.030952 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611851 4.330136 4.227554 3.662337 4.346442 19 C 10.264087 8.881977 8.853047 8.890328 9.230017 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284062 6.321247 6.463221 6.130106 6.765055 22 C 9.153054 7.397243 7.524127 7.324427 7.873303 23 C 9.153329 7.595889 7.556897 7.515571 7.904607 24 C 8.280387 6.770128 6.534344 6.570257 6.832686 25 C 7.315916 5.579845 5.285416 5.210333 5.525034 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525735 6.466292 6.754297 6.299340 7.053585 38 H 9.985277 8.252215 8.484233 8.258635 8.859307 39 H 8.535088 7.239704 6.881956 7.045994 7.166435 40 H 6.780979 5.113722 4.579153 4.582309 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838666 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497481 30 C 5.864280 8.200380 7.933934 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746703 7.906516 7.008223 8.765024 7.076467 33 H 5.678326 7.567045 7.153443 11.179733 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747128 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363224 5.083678 4.955435 9.800543 6.064514 45 H 2.555789 3.869157 3.483054 8.044731 4.413089 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533567 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001893 8.952577 7.852908 6.652485 27 C 8.630674 9.525107 9.274490 8.063500 6.994395 28 C 10.016983 10.909594 10.633863 9.402276 8.360071 29 C 10.782017 11.775736 11.626897 10.449286 9.323772 30 C 10.267605 11.364497 11.379545 10.294637 9.076262 31 C 8.911616 10.034995 10.112534 9.078766 7.825617 32 H 7.833473 8.262539 7.985595 7.237055 6.752421 33 H 9.006927 9.962046 10.018097 9.125030 8.078434 34 H 5.034710 5.924444 5.771269 4.663893 3.474750 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179264 8.957403 8.575009 7.312912 6.347465 42 H 11.860690 12.842013 12.663805 11.466463 10.364416 43 H 11.002196 12.151953 12.249964 11.210277 9.958387 44 H 7.010176 8.165091 8.485535 7.726579 6.498089 45 H 5.332085 6.430286 6.739187 6.041076 4.859700 46 H 6.416949 7.395893 7.258199 6.091580 4.864234 47 H 6.812176 7.961318 8.093341 7.110850 5.799145 48 H 7.819360 8.911867 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996521 7.068748 33 H 3.021515 3.488308 3.856531 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008251 5.060984 4.100760 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273013 9.075959 10.449134 11.099913 10.460576 38 H 9.977479 10.544065 11.929453 12.766770 12.311221 39 H 8.079424 8.103788 9.386957 10.526626 10.514707 40 H 5.843051 6.072506 7.416226 8.426716 8.268115 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330320 3.686168 4.787801 5.493336 5.259850 47 H 4.009940 4.749547 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820977 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709910 8.492798 5.178800 5.218629 37 H 9.080951 8.294863 9.184143 5.563697 6.814662 38 H 10.967059 9.010678 10.799597 6.946750 8.936827 39 H 9.377417 7.290296 9.403238 4.963150 8.061237 40 H 7.075578 6.407602 7.500521 2.706083 5.604044 41 H 3.371138 5.065887 4.067403 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070354 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735929 9.997387 7.251294 5.383614 42 H 11.086560 12.184451 13.837481 11.501701 9.447801 43 H 9.711802 11.111814 13.067872 11.482259 9.190506 44 H 5.969970 7.012810 8.966402 8.252767 6.073733 45 H 4.768272 5.425290 7.242661 6.626267 4.572216 46 H 5.815618 6.862956 8.427188 6.311188 3.969903 47 H 5.433516 7.012998 8.901680 7.516318 5.117764 48 H 6.732513 8.112567 9.909020 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457598 6.095055 4.759626 4.397999 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190806 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950225142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406282166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2771 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1497. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000385 -0.000003098 -0.000002024 2 9 -0.000000485 -0.000001488 -0.000000917 3 9 0.000002267 0.000002944 0.000001403 4 8 0.000000656 0.000000849 0.000000382 5 7 -0.000002053 0.000000735 0.000001009 6 7 -0.000002373 0.000001518 0.000001508 7 7 -0.000002854 0.000002369 0.000002156 8 7 0.000000330 -0.000000971 -0.000000618 9 7 0.000000058 0.000001675 0.000001163 10 6 -0.000002775 0.000002237 0.000002194 11 6 -0.000002482 0.000001142 0.000001348 12 6 -0.000001396 -0.000000299 0.000000122 13 6 0.000000086 -0.000000109 -0.000000105 14 6 0.000000837 -0.000001239 -0.000001056 15 6 0.000002371 -0.000001104 -0.000001290 16 6 0.000000526 -0.000001787 -0.000001091 17 6 -0.000000286 -0.000002781 -0.000001698 18 6 0.000000103 -0.000001538 -0.000001120 19 6 -0.000000098 0.000001234 0.000000677 20 6 -0.000000053 -0.000000811 -0.000000631 21 6 -0.000000781 -0.000001332 -0.000000730 22 6 -0.000000806 -0.000000654 -0.000000233 23 6 0.000000074 0.000000435 0.000000341 24 6 0.000000733 0.000000974 0.000000458 25 6 0.000000680 0.000000343 0.000000042 26 6 0.000000626 0.000000272 0.000000043 27 6 0.000001223 0.000001445 0.000000699 28 6 0.000001562 0.000001857 0.000000826 29 6 0.000001247 0.000001121 0.000000454 30 6 0.000000514 -0.000000006 -0.000000099 31 6 0.000000232 -0.000000396 -0.000000347 32 1 -0.000003073 0.000003104 0.000002767 33 1 -0.000002289 0.000000845 0.000001088 34 1 0.000000542 0.000000496 0.000000141 35 1 0.000000405 -0.000001977 -0.000001383 36 1 -0.000000825 -0.000003385 -0.000002025 37 1 -0.000001432 -0.000002209 -0.000001086 38 1 -0.000001393 -0.000001036 -0.000000342 39 1 0.000001358 0.000001861 0.000000890 40 1 0.000001347 0.000000658 0.000000166 41 1 0.000001542 0.000002033 0.000000975 42 1 0.000001503 0.000001469 0.000000608 43 1 0.000000242 -0.000000603 -0.000000453 44 1 -0.000001852 -0.000001038 -0.000000188 45 1 -0.000001748 -0.000000685 -0.000000060 46 1 0.000002818 -0.000000344 -0.000000885 47 1 0.000002838 -0.000001885 -0.000001900 48 1 0.000002718 -0.000000838 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000041 Search for a local minimum. Step number 178 out of a maximum of 270 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 178 DE= -1.18D-11 DEPred=-5.76D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.66219508D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002210 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.211691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702273 2 9 0 -2.021071 10.794856 2.824871 3 9 0 2.455993 9.486236 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085115 11.153080 5.099839 6 7 0 2.101567 10.866824 5.939413 7 7 0 2.715616 12.471317 4.466375 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815387 4.272244 11.916712 10 6 0 3.051868 11.684257 5.520919 11 6 0 1.469582 12.101876 4.227241 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374620 7.097059 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017360 4.743807 11.213991 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089409 6.421190 10.051806 22 6 0 0.857885 5.858314 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253858 5.357351 8.966506 25 6 0 1.297105 5.919487 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021029 11.717447 5.999916 33 1 0 0.817824 12.487726 3.456402 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102787 8.976852 37 1 0 -0.985823 6.855570 10.483149 38 1 0 0.698093 5.838284 11.965385 39 1 0 3.166927 4.942204 8.552164 40 1 0 1.457210 5.942125 7.062412 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533511 10.963852 -0.886773 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972769 11.058208 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494574 6.482813 3.647960 47 1 0 -2.270157 6.489648 3.598496 48 1 0 -1.344994 7.410127 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411583 3.866806 5.493769 2.823403 0.000000 6 N 5.907175 5.167368 6.061649 3.048719 1.349074 7 N 7.601614 5.285949 5.338777 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034816 8.925616 10.063302 10 C 7.189297 5.813297 5.928084 3.984775 2.080283 11 C 6.561156 3.982411 5.028210 3.741038 1.345160 12 C 4.052711 3.007085 5.792980 2.422947 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744766 3.804663 5.649723 2.944306 5.024139 16 C 1.735872 4.198742 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868546 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505577 12.144594 7.892485 9.066158 20 C 3.980358 7.582255 9.429883 4.688939 5.977465 21 C 4.701045 8.665383 10.768247 6.001738 6.949265 22 C 6.075625 9.886395 11.546425 6.880412 7.851018 23 C 6.760274 10.151404 11.120802 6.682557 7.904205 24 C 6.290455 9.249927 9.830216 5.534744 7.064528 25 C 4.973136 7.935796 8.914511 4.405269 6.053724 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846447 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980754 6.887601 6.546463 4.704042 3.122217 33 H 6.737332 3.365109 4.828208 4.230244 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602063 6.005777 6.787059 37 H 4.427397 8.674037 11.298871 6.505038 7.192872 38 H 6.777671 10.747579 12.586831 7.899437 8.690948 39 H 7.115922 9.693851 9.668458 5.729880 7.404558 40 H 4.910864 7.321488 7.922378 3.570871 5.580699 41 H 6.562426 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374236 44 H 4.113814 2.312376 6.121515 3.364315 2.072954 45 H 3.469333 3.842017 6.736501 2.721300 2.045092 46 H 4.222534 4.647729 5.539680 2.600253 5.139530 47 H 3.519091 4.381250 6.627517 3.931325 5.937969 48 H 4.645652 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617553 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203700 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992148 2.304925 7.760410 7.300751 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133338 10.263322 6.471873 1.163200 8.976754 20 C 5.554460 7.784806 2.454832 5.389839 6.772982 21 C 6.440172 8.698807 3.724345 4.831487 7.622102 22 C 7.152814 9.406123 4.867708 3.508833 8.222325 23 C 7.085741 9.284321 5.075384 2.592364 8.052061 24 C 6.288146 8.430475 4.238760 3.509921 7.248354 25 C 5.472098 7.641818 2.858098 4.832865 6.568495 26 C 3.967346 4.235141 4.396091 11.257938 4.550652 27 C 4.298816 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719898 5.417927 29 C 6.066676 5.267331 7.187959 13.816415 6.113401 30 C 5.836938 5.245079 6.664133 13.699685 6.073662 31 C 4.857164 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316526 9.512192 1.081578 33 H 3.231202 2.149867 6.099334 12.167841 3.146228 34 H 3.226170 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843276 8.883938 3.348751 7.721526 8.153151 37 H 6.802034 9.024347 4.065727 5.637402 8.015167 38 H 7.972973 10.212869 5.828343 3.488893 9.013701 39 H 6.562209 8.578164 4.881147 3.491350 7.393035 40 H 5.092051 7.138161 2.510728 5.649224 6.155584 41 H 4.081902 4.318742 4.905996 10.595727 4.391007 42 H 7.004643 5.974129 8.264397 14.814774 6.922400 43 H 6.641732 5.939034 7.426100 14.617256 6.859184 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521959 4.199696 2.742488 9.135010 3.758379 46 H 5.586614 6.843778 2.960712 9.583039 6.568124 47 H 6.614494 7.835273 3.473844 10.542459 7.681382 48 H 6.030957 6.810602 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731839 4.781988 3.914749 4.692564 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264086 8.881980 8.853051 8.890330 9.230021 20 C 7.309189 5.297185 5.226719 4.916641 5.465132 21 C 8.284094 6.321273 6.463237 6.130110 6.765052 22 C 9.153081 7.397265 7.524141 7.324431 7.873301 23 C 9.153329 7.595892 7.556900 7.515573 7.904610 24 C 8.280358 6.770111 6.534335 6.570256 6.832694 25 C 7.315885 5.579825 5.285404 5.210331 5.525042 26 C 3.187441 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047841 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819471 34 H 4.344881 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078768 5.685379 5.840864 4.953358 5.698307 37 H 8.525792 6.466336 6.754324 6.299349 7.053579 38 H 9.985322 8.252248 8.484254 8.258642 8.859303 39 H 8.535036 7.239673 6.881938 7.045990 7.166446 40 H 6.780920 5.113682 4.579126 4.582304 4.737393 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111662 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980580 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466857 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878090 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933937 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409051 7.713495 32 H 6.746701 7.906521 7.008224 8.765020 7.076467 33 H 5.678327 7.567056 7.153448 11.179733 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544648 9.826015 44 H 3.363227 5.083686 4.955440 9.800544 6.064517 45 H 2.555791 3.869167 3.483060 8.044732 4.413093 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703540 4.533558 4.422007 9.434064 5.597923 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525121 9.274493 8.063489 6.994382 28 C 10.016998 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626901 10.449277 9.323761 30 C 10.267621 11.364512 11.379549 10.294628 9.076253 31 C 8.911632 10.035010 10.112538 9.078758 7.825608 32 H 7.833508 8.262571 7.985592 7.237014 6.752380 33 H 9.006958 9.962073 10.018097 9.125003 8.078406 34 H 5.034725 5.924458 5.771274 4.663884 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278646 5.289686 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957416 8.575012 7.312901 6.347452 42 H 11.860705 12.842028 12.663809 11.466453 10.364404 43 H 11.002212 12.151967 12.249968 11.210269 9.958378 44 H 7.010200 8.165111 8.485537 7.726563 6.498071 45 H 5.332113 6.430309 6.739190 6.041058 4.859678 46 H 6.416947 7.395893 7.258205 6.091590 4.864245 47 H 6.812163 7.961308 8.093341 7.110861 5.799156 48 H 7.819359 8.911868 8.890888 7.766403 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208427 6.996532 7.068756 33 H 3.021508 3.488299 3.856524 3.849264 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197712 37 H 8.273039 9.075984 10.449159 11.099939 10.460603 38 H 9.977500 10.544086 11.929474 12.766792 12.311243 39 H 8.079406 8.103768 9.386936 10.526607 10.514689 40 H 5.843026 6.072479 7.416199 8.426692 8.268093 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100333 4.723515 3.483237 0.000000 36 H 7.827506 8.709918 8.492811 5.178803 5.218628 37 H 9.080978 8.294925 9.184198 5.563720 6.814671 38 H 10.967080 9.010731 10.799639 6.946769 8.936833 39 H 9.377400 7.290225 9.403190 4.963133 8.061232 40 H 7.075557 6.407527 7.500467 2.706051 5.604038 41 H 3.371138 5.065897 4.067393 3.174847 4.530688 42 H 3.392059 7.756105 4.611528 6.933901 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639877 2.570029 45 H 4.094747 4.608418 3.796235 2.550676 3.053242 46 H 4.261331 7.302312 6.149639 2.621643 3.063677 47 H 4.435082 8.525005 6.747796 3.870362 2.518517 48 H 3.081858 7.766876 5.619697 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324996 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735953 9.997408 7.251272 5.383584 42 H 11.086561 12.184477 13.837504 11.501681 9.447777 43 H 9.711805 11.111841 13.067894 11.482242 9.190486 44 H 5.969979 7.012852 8.966433 8.252739 6.073697 45 H 4.768283 5.425337 7.242694 6.626235 4.572173 46 H 5.815615 6.862950 8.427185 6.311203 3.969922 47 H 5.433505 7.012978 8.901664 7.516335 5.117788 48 H 6.732508 8.112564 9.909019 8.020445 5.636351 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504921 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946979817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403037037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2837 2431. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2837 2431. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000084 -0.000003219 -0.000002013 2 9 -0.000000458 -0.000001542 -0.000000847 3 9 0.000002230 0.000002969 0.000001419 4 8 0.000000650 0.000000789 0.000000360 5 7 -0.000002108 0.000000661 0.000000920 6 7 -0.000002251 0.000001358 0.000001431 7 7 -0.000002851 0.000002160 0.000002161 8 7 0.000000527 -0.000000950 -0.000000825 9 7 -0.000000066 0.000001772 0.000001049 10 6 -0.000002833 0.000002500 0.000002224 11 6 -0.000002314 0.000001391 0.000001464 12 6 -0.000001533 -0.000000444 0.000000110 13 6 0.000000294 -0.000000083 -0.000000115 14 6 0.000000736 -0.000001350 -0.000000985 15 6 0.000002440 -0.000001038 -0.000001238 16 6 0.000000250 -0.000001565 -0.000001282 17 6 -0.000000585 -0.000002698 -0.000001670 18 6 -0.000000133 -0.000001505 -0.000000969 19 6 0.000000226 0.000001008 0.000000951 20 6 0.000000005 -0.000000907 -0.000000415 21 6 -0.000000822 -0.000001262 -0.000000644 22 6 -0.000000805 -0.000000634 -0.000000239 23 6 -0.000000149 0.000000565 0.000000266 24 6 0.000000782 0.000000940 0.000000359 25 6 0.000000783 0.000000236 -0.000000012 26 6 0.000000474 0.000000370 0.000000119 27 6 0.000001306 0.000001471 0.000000604 28 6 0.000001627 0.000001819 0.000000852 29 6 0.000001202 0.000001157 0.000000464 30 6 0.000000581 -0.000000020 -0.000000185 31 6 0.000000215 -0.000000401 -0.000000261 32 1 -0.000003110 0.000003098 0.000002743 33 1 -0.000002344 0.000000810 0.000001063 34 1 0.000000581 0.000000457 0.000000249 35 1 0.000000365 -0.000001964 -0.000001391 36 1 -0.000000708 -0.000003412 -0.000002069 37 1 -0.000001398 -0.000002136 -0.000001108 38 1 -0.000001360 -0.000000990 -0.000000321 39 1 0.000001358 0.000001796 0.000000890 40 1 0.000001314 0.000000644 0.000000066 41 1 0.000001543 0.000002033 0.000000972 42 1 0.000001502 0.000001470 0.000000618 43 1 0.000000241 -0.000000607 -0.000000456 44 1 -0.000001885 -0.000000987 -0.000000293 45 1 -0.000001777 -0.000000670 -0.000000006 46 1 0.000002796 -0.000000358 -0.000000901 47 1 0.000002825 -0.000001895 -0.000001911 48 1 0.000002721 -0.000000837 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000050 Search for a local minimum. Step number 179 out of a maximum of 270 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 179 DE= 7.73D-12 DEPred=-1.21D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.28907011D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 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2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.789012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702271 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456007 9.486259 0.047739 4 8 0 1.048789 8.394537 4.499218 5 7 0 1.085107 11.153078 5.099842 6 7 0 2.101561 10.866820 5.939412 7 7 0 2.715599 12.471329 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272243 11.916707 10 6 0 3.051858 11.684263 5.520924 11 6 0 1.469567 12.101884 4.227252 12 6 0 -0.145207 10.402449 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518757 7.871972 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017361 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089385 6.421236 10.051808 22 6 0 0.857908 5.858360 10.892276 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253835 5.357304 8.966498 25 6 0 1.297082 5.919441 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343977 9.807278 0.734079 29 6 0 0.385405 10.606027 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717454 5.999919 33 1 0 0.817804 12.487737 3.456418 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122439 36 1 0 -2.739547 7.102791 8.976852 37 1 0 -0.985781 6.855655 10.483152 38 1 0 0.698136 5.838367 11.965391 39 1 0 3.166886 4.942120 8.552153 40 1 0 1.457168 5.942045 7.062400 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533520 10.963867 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281774 10.076399 6.174459 46 1 0 -0.494568 6.482805 3.647959 47 1 0 -2.270151 6.489639 3.598486 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493760 2.823405 0.000000 6 N 5.907168 5.167367 6.061632 3.048716 1.349074 7 N 7.601604 5.285949 5.338772 4.404494 2.190333 8 N 2.553900 5.228559 7.398128 2.731130 4.344012 9 N 9.345494 12.620227 13.034810 8.925611 10.063299 10 C 7.189290 5.813296 5.928070 3.984778 2.080283 11 C 6.561146 3.982412 5.028210 3.741048 1.345160 12 C 4.052702 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985711 5.900265 2.441155 3.831199 15 C 3.744772 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246394 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184973 11.505572 12.144590 7.892480 9.066154 20 C 3.980358 7.582249 9.429882 4.688934 5.977459 21 C 4.701046 8.665363 10.768230 6.001718 6.949226 22 C 6.075626 9.886378 11.546408 6.880394 7.850984 23 C 6.760272 10.151399 11.120799 6.682551 7.904201 24 C 6.290453 9.249935 9.830229 5.534755 7.064556 25 C 4.973133 7.935806 8.914526 4.405284 6.053756 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546445 4.704043 3.122217 33 H 6.737320 3.365111 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264065 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787048 37 H 4.427399 8.674004 11.298842 6.505006 7.192805 38 H 6.777673 10.747553 12.586804 7.899412 8.690895 39 H 7.115919 9.693869 9.668485 5.729904 7.404611 40 H 4.910858 7.321509 7.922411 3.570910 5.580764 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113805 2.312374 6.121508 3.364315 2.072953 45 H 3.469322 3.842015 6.736498 2.721303 2.045092 46 H 4.222537 4.647729 5.539694 2.600253 5.139532 47 H 3.519101 4.381245 6.627526 3.931325 5.937970 48 H 4.645658 3.477942 4.927412 3.334113 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063868 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819728 0.000000 11 C 2.203699 1.321466 5.613857 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702620 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133335 10.263323 6.471871 1.163200 8.976754 20 C 5.554455 7.784803 2.454832 5.389838 6.772979 21 C 6.440130 8.698765 3.724340 4.831488 7.622058 22 C 7.152776 9.406085 4.867704 3.508834 8.222285 23 C 7.085738 9.284321 5.075383 2.592365 8.052061 24 C 6.288180 8.430516 4.238762 3.509920 7.248395 25 C 5.472136 7.641860 2.858102 4.832864 6.568539 26 C 3.967338 4.235142 4.396090 11.257933 4.550648 27 C 4.298803 4.257277 5.160078 11.410077 4.602544 28 C 5.365822 4.786296 6.515091 12.719892 5.417916 29 C 6.066664 5.267326 7.187959 13.816409 6.113391 30 C 5.836930 5.245075 6.664131 13.699680 6.073655 31 C 4.857158 4.749570 5.331942 12.486018 5.343216 32 H 2.100370 2.150388 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099336 12.167840 3.146228 34 H 3.226169 4.967930 1.880402 8.087024 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801963 9.024272 4.065718 5.637403 8.015091 38 H 7.972915 10.212806 5.828338 3.488893 9.013637 39 H 6.562271 8.578237 4.881151 3.491349 7.393110 40 H 5.092126 7.138241 2.510735 5.649224 6.155668 41 H 4.081887 4.318743 4.905997 10.595721 4.390998 42 H 7.004631 5.974122 8.264396 14.814769 6.922389 43 H 6.641726 5.939030 7.426098 14.617251 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758382 46 H 5.586611 6.843787 2.960709 9.583032 6.568127 47 H 6.614492 7.835277 3.473846 10.542459 7.681383 48 H 6.030950 6.810605 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781984 3.914749 4.692570 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264086 8.881976 8.853046 8.890327 9.230017 20 C 7.309185 5.297180 5.226715 4.916640 5.465132 21 C 8.284054 6.321241 6.463217 6.130104 6.765056 22 C 9.153046 7.397238 7.524124 7.324426 7.873304 23 C 9.153327 7.595888 7.556896 7.515571 7.904607 24 C 8.280392 6.770131 6.534346 6.570258 6.832685 25 C 7.315921 5.579848 5.285418 5.210334 5.525033 26 C 3.187446 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699156 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685369 5.840860 4.953359 5.698314 37 H 8.525722 6.466282 6.754291 6.299338 7.053586 38 H 9.985266 8.252207 8.484229 8.258634 8.859309 39 H 8.535097 7.239710 6.881960 7.045996 7.166434 40 H 6.780991 5.113731 4.579158 4.582311 4.737376 41 H 3.848328 3.800557 2.722160 3.875285 3.838668 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814728 4.228686 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980590 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032468 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206266 6.707140 27 C 4.869414 7.215875 6.518809 10.425979 7.312500 28 C 6.129794 8.516888 7.878089 11.758717 8.697225 29 C 6.577030 8.976718 8.525325 12.815132 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045844 31 C 4.513290 6.828552 6.574298 11.409046 7.713490 32 H 6.746702 7.906514 7.008221 8.765022 7.076465 33 H 5.678326 7.567043 7.153441 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584667 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765879 4.026426 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570261 43 H 6.509120 8.763068 8.638178 13.544643 9.826011 44 H 3.363224 5.083677 4.955434 9.800542 6.064513 45 H 2.555789 3.869156 3.483052 8.044730 4.413087 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533569 4.422013 9.434064 5.597927 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969633 9.001890 8.952576 7.852910 6.652487 27 C 8.630670 9.525104 9.274489 8.063502 6.994397 28 C 10.016980 10.909591 10.633862 9.402278 8.360073 29 C 10.782013 11.775732 11.626896 10.449288 9.323774 30 C 10.267602 11.364494 11.379544 10.294638 9.076264 31 C 8.911612 10.034992 10.112533 9.078768 7.825620 32 H 7.833464 8.262530 7.985593 7.237060 6.752427 33 H 9.006920 9.962039 10.018095 9.125034 8.078439 34 H 5.034706 5.924441 5.771268 4.663894 3.474753 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939967 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179260 8.957399 8.575008 7.312914 6.347468 42 H 11.860687 12.842010 12.663804 11.466465 10.364418 43 H 11.002193 12.151950 12.249963 11.210279 9.958389 44 H 7.010171 8.165086 8.485534 7.726582 6.498093 45 H 5.332079 6.430281 6.739186 6.041080 4.859705 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812179 7.961321 8.093342 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996520 7.068747 33 H 3.021517 3.488309 3.856532 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273007 9.075953 10.449128 11.099907 10.460570 38 H 9.977474 10.544061 11.929448 12.766765 12.311216 39 H 8.079428 8.103793 9.386961 10.526631 10.514711 40 H 5.843056 6.072512 7.416231 8.426721 8.268119 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330321 3.686170 4.787803 5.493337 5.259851 47 H 4.009940 4.749549 5.680974 6.004337 5.435866 48 H 2.665377 3.207380 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962750 4.917607 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709908 8.492796 5.178799 5.218630 37 H 9.080945 8.294848 9.184131 5.563691 6.814659 38 H 10.967054 9.010664 10.799586 6.946746 8.936825 39 H 9.377421 7.290308 9.403246 4.963153 8.061239 40 H 7.075583 6.407616 7.500532 2.706090 5.604046 41 H 3.371138 5.065885 4.067404 3.174849 4.530691 42 H 3.392059 7.756091 4.611532 6.933903 6.070355 43 H 2.137623 7.874460 3.951331 6.553312 4.571485 44 H 2.793322 5.162500 2.691722 3.639878 2.570028 45 H 4.094745 4.608421 3.796231 2.550678 3.053243 46 H 4.261334 7.302314 6.149651 2.621642 3.063677 47 H 4.435081 8.525007 6.747801 3.870364 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325019 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963368 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735924 9.997383 7.251299 5.383621 42 H 11.086560 12.184445 13.837476 11.501705 9.447806 43 H 9.711802 11.111808 13.067868 11.482262 9.190510 44 H 5.969970 7.012801 8.966395 8.252773 6.073740 45 H 4.768270 5.425279 7.242653 6.626274 4.572225 46 H 5.815619 6.862957 8.427189 6.311186 3.969900 47 H 5.433518 7.013003 8.901684 7.516316 5.117760 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540650 7.163322 6.065251 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190808 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950943821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9407000811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000032 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3471. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2933 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3471. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000416 -0.000003086 -0.000002001 2 9 -0.000000513 -0.000001473 -0.000000907 3 9 0.000002283 0.000002938 0.000001400 4 8 0.000000660 0.000000844 0.000000414 5 7 -0.000002043 0.000000755 0.000001059 6 7 -0.000002411 0.000001547 0.000001527 7 7 -0.000002861 0.000002412 0.000002213 8 7 0.000000319 -0.000000966 -0.000000637 9 7 0.000000065 0.000001663 0.000001171 10 6 -0.000002730 0.000002196 0.000002144 11 6 -0.000002533 0.000001076 0.000001279 12 6 -0.000001357 -0.000000241 0.000000120 13 6 0.000000008 -0.000000155 -0.000000104 14 6 0.000000882 -0.000001185 -0.000001088 15 6 0.000002343 -0.000001111 -0.000001299 16 6 0.000000549 -0.000001823 -0.000001090 17 6 -0.000000267 -0.000002779 -0.000001708 18 6 0.000000116 -0.000001559 -0.000001074 19 6 -0.000000111 0.000001253 0.000000670 20 6 -0.000000052 -0.000000799 -0.000000660 21 6 -0.000000787 -0.000001337 -0.000000744 22 6 -0.000000840 -0.000000639 -0.000000224 23 6 0.000000119 0.000000407 0.000000337 24 6 0.000000735 0.000000972 0.000000470 25 6 0.000000650 0.000000374 0.000000034 26 6 0.000000653 0.000000243 0.000000029 27 6 0.000001208 0.000001439 0.000000715 28 6 0.000001530 0.000001878 0.000000820 29 6 0.000001272 0.000001108 0.000000453 30 6 0.000000495 0.000000000 -0.000000076 31 6 0.000000264 -0.000000410 -0.000000399 32 1 -0.000003070 0.000003100 0.000002777 33 1 -0.000002277 0.000000857 0.000001097 34 1 0.000000551 0.000000505 0.000000100 35 1 0.000000417 -0.000001982 -0.000001379 36 1 -0.000000839 -0.000003374 -0.000002033 37 1 -0.000001420 -0.000002216 -0.000001080 38 1 -0.000001386 -0.000001032 -0.000000335 39 1 0.000001359 0.000001854 0.000000889 40 1 0.000001351 0.000000644 0.000000175 41 1 0.000001543 0.000002034 0.000000976 42 1 0.000001504 0.000001470 0.000000607 43 1 0.000000239 -0.000000601 -0.000000450 44 1 -0.000001853 -0.000001048 -0.000000161 45 1 -0.000001744 -0.000000688 -0.000000074 46 1 0.000002833 -0.000000346 -0.000000880 47 1 0.000002845 -0.000001881 -0.000001898 48 1 0.000002719 -0.000000838 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000044 Search for a local minimum. Step number 180 out of a maximum of 270 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 180 DE= 1.05D-11 DEPred=-1.79D-11 R=-5.85D-01 Trust test=-5.85D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.74605157D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.192278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794854 2.824870 3 9 0 2.455996 9.486240 0.047731 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715613 12.471319 4.466377 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815387 4.272243 11.916711 10 6 0 3.051866 11.684258 5.520920 11 6 0 1.469579 12.101877 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374619 7.097057 3.444434 16 6 0 -1.518756 7.871979 5.797060 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089404 6.421198 10.051807 22 6 0 0.857889 5.858323 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253853 5.357342 8.966505 25 6 0 1.297100 5.919478 8.134988 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328122 2.028191 28 6 0 1.343969 9.807267 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021026 11.717448 5.999917 33 1 0 0.817820 12.487728 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985815 6.855587 10.483150 38 1 0 0.698102 5.838300 11.965387 39 1 0 3.166919 4.942187 8.552162 40 1 0 1.457202 5.942109 7.062410 41 1 0 1.969910 8.712418 2.474864 42 1 0 0.533513 10.963855 -0.886771 43 1 0 -1.539962 11.550722 0.427230 44 1 0 -0.972771 11.058206 4.869081 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270156 6.489646 3.598494 48 1 0 -1.344992 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866807 5.493767 2.823403 0.000000 6 N 5.907173 5.167368 6.061646 3.048718 1.349074 7 N 7.601611 5.285949 5.338776 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034815 8.925616 10.063302 10 C 7.189295 5.813297 5.928081 3.984775 2.080283 11 C 6.561154 3.982412 5.028210 3.741039 1.345160 12 C 4.052709 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758311 4.030754 5.284959 19 C 8.184974 11.505577 12.144593 7.892485 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701045 8.665380 10.768244 6.001734 6.949257 22 C 6.075625 9.886393 11.546421 6.880409 7.851011 23 C 6.760274 10.151404 11.120801 6.682556 7.904204 24 C 6.290455 9.249929 9.830218 5.534746 7.064533 25 C 4.973135 7.935799 8.914513 4.405272 6.053730 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980752 6.887601 6.546459 4.704042 3.122217 33 H 6.737330 3.365110 4.828209 4.230246 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005776 6.787056 37 H 4.427397 8.674031 11.298866 6.505032 7.192859 38 H 6.777671 10.747575 12.586825 7.899433 8.690938 39 H 7.115921 9.693855 9.668463 5.729885 7.404569 40 H 4.910863 7.321492 7.922384 3.570879 5.580712 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113812 2.312377 6.121514 3.364315 2.072954 45 H 3.469330 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539683 2.600252 5.139530 47 H 3.519093 4.381250 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203699 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980253 7.992146 2.304925 7.760410 7.300749 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440164 8.698799 3.724344 4.831487 7.622093 22 C 7.152806 9.406115 4.867707 3.508834 8.222317 23 C 7.085741 9.284321 5.075384 2.592364 8.052061 24 C 6.288152 8.430483 4.238761 3.509921 7.248362 25 C 5.472105 7.641826 2.858099 4.832865 6.568504 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298814 4.257277 5.160078 11.410081 4.602550 28 C 5.365834 4.786300 6.515091 12.719897 5.417925 29 C 6.066674 5.267330 7.187959 13.816414 6.113399 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749572 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843273 8.883935 3.348751 7.721526 8.153148 37 H 6.802020 9.024332 4.065725 5.637402 8.015152 38 H 7.972961 10.212856 5.828342 3.488893 9.013688 39 H 6.562222 8.578179 4.881148 3.491350 7.393050 40 H 5.092066 7.138176 2.510729 5.649224 6.155600 41 H 4.081899 4.318742 4.905996 10.595726 4.391005 42 H 7.004641 5.974128 8.264397 14.814774 6.922398 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030956 6.810602 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611854 4.330141 4.227557 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890330 9.230020 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284086 6.321267 6.463233 6.130109 6.765053 22 C 9.153075 7.397260 7.524138 7.324430 7.873302 23 C 9.153328 7.595892 7.556900 7.515573 7.904610 24 C 8.280365 6.770115 6.534337 6.570256 6.832692 25 C 7.315892 5.579830 5.285407 5.210332 5.525040 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140030 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344882 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685377 5.840863 4.953358 5.698309 37 H 8.525778 6.466326 6.754318 6.299347 7.053580 38 H 9.985311 8.252240 8.484250 8.258640 8.859304 39 H 8.535049 7.239681 6.881943 7.045992 7.166444 40 H 6.780934 5.113692 4.579133 4.582305 4.737390 41 H 3.848324 3.800559 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878648 5.049175 4.694441 5.099553 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206271 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815137 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906519 7.008223 8.765021 7.076466 33 H 5.678327 7.567053 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023866 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830652 10.570263 43 H 6.509122 8.763071 8.638182 13.544647 9.826015 44 H 3.363226 5.083684 4.955439 9.800544 6.064516 45 H 2.555790 3.869165 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422008 9.434064 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952580 7.852901 6.652476 27 C 8.630685 9.525117 9.274492 8.063492 6.994385 28 C 10.016994 10.909605 10.633865 9.402268 8.360062 29 C 10.782028 11.775747 11.626900 10.449279 9.323763 30 C 10.267617 11.364509 11.379548 10.294630 9.076255 31 C 8.911628 10.035007 10.112537 9.078760 7.825611 32 H 7.833499 8.262563 7.985592 7.237023 6.752389 33 H 9.006951 9.962066 10.018097 9.125009 8.078413 34 H 5.034721 5.924455 5.771273 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312903 6.347455 42 H 11.860702 12.842024 12.663808 11.466456 10.364407 43 H 11.002209 12.151964 12.249967 11.210272 9.958381 44 H 7.010195 8.165106 8.485537 7.726567 6.498076 45 H 5.332106 6.430304 6.739189 6.041063 4.859684 46 H 6.416948 7.395893 7.258204 6.091588 4.864242 47 H 6.812166 7.961310 8.093341 7.110858 5.799153 48 H 7.819359 8.911868 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426514 6.208425 6.996530 7.068754 33 H 3.021510 3.488301 3.856525 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273033 9.075978 10.449153 11.099933 10.460597 38 H 9.977495 10.544081 11.929469 12.766787 12.311238 39 H 8.079411 8.103773 9.386941 10.526612 10.514694 40 H 5.843032 6.072485 7.416206 8.426698 8.268098 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686162 4.787794 5.493330 5.259846 47 H 4.009939 4.749544 5.680969 6.004334 5.435866 48 H 2.665377 3.207376 3.967858 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917599 0.000000 35 H 2.820979 7.100333 4.723515 3.483237 0.000000 36 H 7.827505 8.709915 8.492808 5.178802 5.218628 37 H 9.080972 8.294910 9.184185 5.563715 6.814669 38 H 10.967075 9.010718 10.799629 6.946765 8.936831 39 H 9.377405 7.290241 9.403201 4.963137 8.061234 40 H 7.075563 6.407544 7.500480 2.706059 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756103 4.611529 6.933902 6.070355 43 H 2.137623 7.874467 3.951331 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149641 2.621643 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619698 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325000 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735947 9.997403 7.251277 5.383591 42 H 11.086561 12.184471 13.837498 11.501686 9.447783 43 H 9.711805 11.111835 13.067890 11.482246 9.190491 44 H 5.969977 7.012842 8.966426 8.252746 6.073706 45 H 4.768280 5.425326 7.242687 6.626243 4.572183 46 H 5.815616 6.862951 8.427186 6.311200 3.969918 47 H 5.433508 7.012982 8.901668 7.516331 5.117782 48 H 6.732509 8.112565 9.909020 8.020443 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457592 6.095051 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947520187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403577375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000026 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2366 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000080 -0.000003210 -0.000002018 2 9 -0.000000447 -0.000001545 -0.000000850 3 9 0.000002237 0.000002963 0.000001417 4 8 0.000000672 0.000000792 0.000000374 5 7 -0.000002131 0.000000710 0.000000905 6 7 -0.000002232 0.000001346 0.000001460 7 7 -0.000002876 0.000002157 0.000002149 8 7 0.000000521 -0.000000937 -0.000000852 9 7 0.000000009 0.000001726 0.000001116 10 6 -0.000002821 0.000002502 0.000002224 11 6 -0.000002305 0.000001372 0.000001441 12 6 -0.000001531 -0.000000437 0.000000092 13 6 0.000000253 -0.000000094 -0.000000114 14 6 0.000000743 -0.000001331 -0.000000981 15 6 0.000002429 -0.000001050 -0.000001243 16 6 0.000000233 -0.000001570 -0.000001294 17 6 -0.000000563 -0.000002698 -0.000001692 18 6 -0.000000150 -0.000001517 -0.000000919 19 6 -0.000000148 0.000001229 0.000000624 20 6 -0.000000003 -0.000000891 -0.000000462 21 6 -0.000000781 -0.000001297 -0.000000550 22 6 -0.000000598 -0.000000729 -0.000000309 23 6 -0.000000026 0.000000495 0.000000366 24 6 0.000000759 0.000000922 0.000000608 25 6 0.000000861 0.000000200 0.000000010 26 6 0.000000487 0.000000362 0.000000110 27 6 0.000001308 0.000001464 0.000000610 28 6 0.000001614 0.000001826 0.000000853 29 6 0.000001214 0.000001150 0.000000456 30 6 0.000000572 -0.000000016 -0.000000176 31 6 0.000000193 -0.000000388 -0.000000258 32 1 -0.000003110 0.000003097 0.000002746 33 1 -0.000002328 0.000000810 0.000001084 34 1 0.000000586 0.000000455 0.000000241 35 1 0.000000370 -0.000001964 -0.000001389 36 1 -0.000000720 -0.000003411 -0.000002060 37 1 -0.000001424 -0.000002132 -0.000001108 38 1 -0.000001384 -0.000000980 -0.000000379 39 1 0.000001310 0.000001830 0.000000877 40 1 0.000001311 0.000000653 0.000000047 41 1 0.000001542 0.000002033 0.000000971 42 1 0.000001501 0.000001470 0.000000618 43 1 0.000000242 -0.000000607 -0.000000453 44 1 -0.000001887 -0.000000992 -0.000000284 45 1 -0.000001776 -0.000000683 -0.000000003 46 1 0.000002799 -0.000000358 -0.000000900 47 1 0.000002829 -0.000001891 -0.000001909 48 1 0.000002721 -0.000000836 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000048 Search for a local minimum. Step number 181 out of a maximum of 270 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 181 DE= -3.82D-11 DEPred=-1.19D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.00066215D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.224650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456008 9.486259 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085106 11.153078 5.099842 6 7 0 2.101561 10.866820 5.939412 7 7 0 2.715599 12.471330 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272243 11.916707 10 6 0 3.051857 11.684263 5.520924 11 6 0 1.469566 12.101884 4.227252 12 6 0 -0.145208 10.402449 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518757 7.871972 5.797055 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017360 4.743805 11.213986 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089385 6.421236 10.051808 22 6 0 0.857909 5.858360 10.892275 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253834 5.357303 8.966498 25 6 0 1.297082 5.919440 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343977 9.807278 0.734079 29 6 0 0.385405 10.606027 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717455 5.999919 33 1 0 0.817804 12.487737 3.456418 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243731 8.952908 4.122439 36 1 0 -2.739546 7.102792 8.976853 37 1 0 -0.985780 6.855656 10.483152 38 1 0 0.698137 5.838368 11.965391 39 1 0 3.166885 4.942118 8.552152 40 1 0 1.457168 5.942044 7.062400 41 1 0 1.969918 8.712426 2.474868 42 1 0 0.533521 10.963867 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281774 10.076399 6.174459 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489639 3.598486 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907168 5.167366 6.061632 3.048716 1.349074 7 N 7.601604 5.285949 5.338771 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620227 13.034810 8.925611 10.063299 10 C 7.189289 5.813296 5.928070 3.984778 2.080283 11 C 6.561145 3.982412 5.028209 3.741048 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985711 5.900265 2.441155 3.831199 15 C 3.744772 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246394 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184972 11.505572 12.144590 7.892480 9.066154 20 C 3.980358 7.582249 9.429882 4.688934 5.977459 21 C 4.701047 8.665363 10.768230 6.001718 6.949225 22 C 6.075626 9.886378 11.546408 6.880394 7.850984 23 C 6.760272 10.151399 11.120798 6.682551 7.904201 24 C 6.290453 9.249935 9.830229 5.534756 7.064557 25 C 4.973133 7.935806 8.914526 4.405285 6.053757 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887600 6.546445 4.704043 3.122217 33 H 6.737319 3.365110 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264065 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674004 11.298841 6.505006 7.192805 38 H 6.777673 10.747553 12.586804 7.899411 8.690895 39 H 7.115918 9.693869 9.668485 5.729905 7.404612 40 H 4.910858 7.321510 7.922412 3.570911 5.580766 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312374 6.121508 3.364315 2.072953 45 H 3.469321 3.842016 6.736498 2.721303 2.045092 46 H 4.222538 4.647729 5.539694 2.600253 5.139531 47 H 3.519102 4.381246 6.627526 3.931325 5.937970 48 H 4.645659 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063869 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270287 4.339885 2.937315 9.935285 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702620 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880387 5.958215 17 C 5.980246 7.992137 2.304926 7.760409 7.300742 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133335 10.263324 6.471871 1.163200 8.976754 20 C 5.554455 7.784803 2.454832 5.389837 6.772979 21 C 6.440130 8.698765 3.724340 4.831487 7.622058 22 C 7.152776 9.406085 4.867704 3.508833 8.222285 23 C 7.085738 9.284321 5.075383 2.592364 8.052061 24 C 6.288181 8.430517 4.238762 3.509920 7.248397 25 C 5.472137 7.641861 2.858102 4.832864 6.568540 26 C 3.967338 4.235142 4.396090 11.257932 4.550648 27 C 4.298803 4.257277 5.160078 11.410076 4.602544 28 C 5.365822 4.786296 6.515091 12.719892 5.417915 29 C 6.066664 5.267325 7.187959 13.816409 6.113391 30 C 5.836930 5.245075 6.664132 13.699679 6.073655 31 C 4.857158 4.749570 5.331942 12.486018 5.343216 32 H 2.100370 2.150388 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967930 1.880402 8.087024 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843265 8.883925 3.348751 7.721523 8.153139 37 H 6.801962 9.024271 4.065718 5.637403 8.015090 38 H 7.972914 10.212806 5.828338 3.488893 9.013637 39 H 6.562273 8.578239 4.881151 3.491348 7.393112 40 H 5.092128 7.138243 2.510735 5.649224 6.155670 41 H 4.081887 4.318743 4.905997 10.595721 4.390998 42 H 7.004631 5.974122 8.264396 14.814769 6.922388 43 H 6.641725 5.939029 7.426098 14.617251 6.859177 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758382 46 H 5.586611 6.843787 2.960709 9.583031 6.568127 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810605 4.158686 11.273438 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321448 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159672 4.731828 4.781983 3.914749 4.692570 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264086 8.881976 8.853046 8.890327 9.230016 20 C 7.309185 5.297180 5.226715 4.916640 5.465132 21 C 8.284054 6.321241 6.463217 6.130104 6.765056 22 C 9.153046 7.397238 7.524123 7.324426 7.873304 23 C 9.153327 7.595888 7.556896 7.515571 7.904607 24 C 8.280393 6.770131 6.534346 6.570258 6.832685 25 C 7.315922 5.579849 5.285418 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699156 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525721 6.466281 6.754291 6.299338 7.053586 38 H 9.985266 8.252207 8.484229 8.258634 8.859309 39 H 8.535099 7.239711 6.881961 7.045995 7.166434 40 H 6.780992 5.113732 4.579159 4.582311 4.737376 41 H 3.848328 3.800557 2.722160 3.875285 3.838668 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814728 4.228686 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980590 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451318 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850557 6.217603 5.716910 10.206266 6.707140 27 C 4.869414 7.215875 6.518809 10.425978 7.312500 28 C 6.129794 8.516888 7.878089 11.758717 8.697225 29 C 6.577030 8.976718 8.525325 12.815132 9.497480 30 C 5.864280 8.200380 7.933933 12.645330 9.045844 31 C 4.513290 6.828551 6.574298 11.409046 7.713491 32 H 6.746702 7.906513 7.008221 8.765022 7.076465 33 H 5.678326 7.567043 7.153441 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584666 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765880 4.026426 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830647 10.570261 43 H 6.509120 8.763067 8.638178 13.544642 9.826011 44 H 3.363224 5.083677 4.955434 9.800542 6.064513 45 H 2.555789 3.869155 3.483052 8.044730 4.413088 46 H 2.756332 4.799411 4.170783 8.520712 5.052545 47 H 2.703543 4.533569 4.422013 9.434063 5.597927 48 H 3.435154 5.727332 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402901 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969633 9.001890 8.952576 7.852910 6.652487 27 C 8.630670 9.525103 9.274489 8.063502 6.994398 28 C 10.016980 10.909591 10.633862 9.402278 8.360074 29 C 10.782013 11.775732 11.626896 10.449288 9.323774 30 C 10.267602 11.364494 11.379544 10.294639 9.076265 31 C 8.911612 10.034992 10.112533 9.078768 7.825620 32 H 7.833463 8.262530 7.985593 7.237062 6.752429 33 H 9.006920 9.962039 10.018095 9.125035 8.078440 34 H 5.034706 5.924441 5.771268 4.663895 3.474753 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939967 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179260 8.957399 8.575008 7.312914 6.347468 42 H 11.860687 12.842010 12.663804 11.466465 10.364418 43 H 11.002193 12.151949 12.249963 11.210279 9.958390 44 H 7.010171 8.165086 8.485534 7.726583 6.498094 45 H 5.332079 6.430281 6.739187 6.041081 4.859706 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812179 7.961321 8.093342 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996520 7.068747 33 H 3.021517 3.488309 3.856532 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273007 9.075953 10.449128 11.099907 10.460570 38 H 9.977474 10.544060 11.929447 12.766765 12.311216 39 H 8.079429 8.103793 9.386962 10.526631 10.514711 40 H 5.843057 6.072513 7.416232 8.426722 8.268120 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259851 47 H 4.009940 4.749549 5.680975 6.004338 5.435866 48 H 2.665378 3.207380 3.967863 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917607 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492796 5.178799 5.218630 37 H 9.080945 8.294847 9.184130 5.563691 6.814659 38 H 10.967054 9.010663 10.799586 6.946745 8.936825 39 H 9.377421 7.290310 9.403247 4.963154 8.061239 40 H 7.075584 6.407618 7.500533 2.706091 5.604046 41 H 3.371138 5.065885 4.067404 3.174849 4.530691 42 H 3.392059 7.756091 4.611532 6.933903 6.070355 43 H 2.137623 7.874460 3.951331 6.553312 4.571485 44 H 2.793322 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550679 3.053243 46 H 4.261334 7.302313 6.149651 2.621642 3.063677 47 H 4.435081 8.525006 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325019 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963367 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735923 9.997382 7.251299 5.383621 42 H 11.086560 12.184444 13.837476 11.501705 9.447807 43 H 9.711802 11.111808 13.067867 11.482263 9.190511 44 H 5.969969 7.012800 8.966395 8.252774 6.073741 45 H 4.768269 5.425278 7.242653 6.626274 4.572226 46 H 5.815619 6.862957 8.427189 6.311186 3.969899 47 H 5.433518 7.013003 8.901684 7.516315 5.117759 48 H 6.732515 8.112567 9.909021 8.020433 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759626 4.398000 47 H 4.917466 6.927970 6.017024 4.916231 4.842946 48 H 3.562379 5.190808 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9951184789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9407241779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000391 -0.000003092 -0.000002007 2 9 -0.000000497 -0.000001480 -0.000000915 3 9 0.000002281 0.000002939 0.000001398 4 8 0.000000662 0.000000845 0.000000398 5 7 -0.000002044 0.000000768 0.000001032 6 7 -0.000002392 0.000001528 0.000001527 7 7 -0.000002869 0.000002397 0.000002186 8 7 0.000000336 -0.000000970 -0.000000634 9 7 0.000000052 0.000001675 0.000001159 10 6 -0.000002748 0.000002207 0.000002169 11 6 -0.000002519 0.000001092 0.000001301 12 6 -0.000001375 -0.000000263 0.000000117 13 6 0.000000037 -0.000000126 -0.000000107 14 6 0.000000867 -0.000001210 -0.000001067 15 6 0.000002351 -0.000001108 -0.000001297 16 6 0.000000515 -0.000001804 -0.000001094 17 6 -0.000000261 -0.000002779 -0.000001719 18 6 0.000000095 -0.000001561 -0.000001051 19 6 0.000000027 0.000001166 0.000000790 20 6 -0.000000059 -0.000000796 -0.000000661 21 6 -0.000000804 -0.000001324 -0.000000748 22 6 -0.000000925 -0.000000595 -0.000000202 23 6 0.000000081 0.000000429 0.000000325 24 6 0.000000737 0.000000982 0.000000353 25 6 0.000000648 0.000000371 0.000000018 26 6 0.000000647 0.000000249 0.000000029 27 6 0.000001211 0.000001441 0.000000713 28 6 0.000001538 0.000001871 0.000000828 29 6 0.000001266 0.000001112 0.000000449 30 6 0.000000500 -0.000000002 -0.000000082 31 6 0.000000245 -0.000000405 -0.000000374 32 1 -0.000003068 0.000003101 0.000002775 33 1 -0.000002278 0.000000854 0.000001097 34 1 0.000000543 0.000000501 0.000000115 35 1 0.000000415 -0.000001980 -0.000001382 36 1 -0.000000828 -0.000003376 -0.000002035 37 1 -0.000001416 -0.000002216 -0.000001086 38 1 -0.000001386 -0.000001035 -0.000000319 39 1 0.000001375 0.000001846 0.000000886 40 1 0.000001348 0.000000647 0.000000177 41 1 0.000001542 0.000002034 0.000000975 42 1 0.000001504 0.000001470 0.000000607 43 1 0.000000239 -0.000000601 -0.000000451 44 1 -0.000001851 -0.000001045 -0.000000167 45 1 -0.000001742 -0.000000688 -0.000000068 46 1 0.000002829 -0.000000347 -0.000000881 47 1 0.000002844 -0.000001882 -0.000001899 48 1 0.000002719 -0.000000838 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000043 Search for a local minimum. Step number 182 out of a maximum of 270 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 182 DE= 4.96D-11 DEPred=-1.22D-11 R=-4.05D+00 Trust test=-4.05D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.44170458D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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0.00000 -3.13823 D30 0.93567 -0.00000 0.00000 -0.00000 -0.00000 0.93567 D31 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D32 -1.11152 -0.00000 0.00000 -0.00000 -0.00000 -1.11152 D33 3.05789 -0.00000 0.00000 0.00000 0.00000 3.05789 D34 -1.10238 -0.00000 0.00000 0.00000 0.00000 -1.10238 D35 1.01069 0.00000 0.00000 0.00000 0.00000 1.01069 D36 -1.12689 -0.00000 0.00000 0.00000 0.00000 -1.12689 D37 0.99602 0.00000 0.00000 -0.00000 -0.00000 0.99602 D38 3.10910 0.00000 0.00000 0.00000 0.00000 3.10910 D39 -1.03738 0.00000 0.00000 -0.00000 -0.00000 -1.03738 D40 1.08203 -0.00000 0.00000 -0.00000 -0.00000 1.08202 D41 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D42 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D43 -1.03310 -0.00000 0.00000 -0.00000 -0.00000 -1.03311 D44 1.03288 0.00000 0.00000 -0.00000 -0.00000 1.03288 D45 1.03475 -0.00000 0.00000 -0.00000 -0.00000 1.03474 D46 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D47 -1.06305 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.083795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486241 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101565 10.866824 5.939413 7 7 0 2.715612 12.471320 4.466377 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520920 11 6 0 1.469578 12.101878 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421201 10.051807 22 6 0 0.857891 5.858325 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357339 8.966504 25 6 0 1.297099 5.919475 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021026 11.717449 5.999917 33 1 0 0.817819 12.487728 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122445 36 1 0 -2.739549 7.102790 8.976853 37 1 0 -0.985813 6.855591 10.483150 38 1 0 0.698104 5.838304 11.965387 39 1 0 3.166917 4.942182 8.552161 40 1 0 1.457200 5.942105 7.062409 41 1 0 1.969911 8.712419 2.474864 42 1 0 0.533513 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972771 11.058206 4.869081 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061645 3.048718 1.349074 7 N 7.601610 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925616 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052708 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804663 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701045 8.665379 10.768243 6.001733 6.949255 22 C 6.075625 9.886392 11.546420 6.880408 7.851010 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064536 25 C 4.973135 7.935799 8.914514 4.405273 6.053732 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674030 11.298864 6.505030 7.192856 38 H 6.777671 10.747574 12.586824 7.899431 8.690935 39 H 7.115921 9.693856 9.668464 5.729887 7.404572 40 H 4.910863 7.321494 7.922386 3.570881 5.580716 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312377 6.121514 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539683 2.600252 5.139530 47 H 3.519094 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389838 6.772982 21 C 6.440162 8.698797 3.724344 4.831487 7.622092 22 C 7.152805 9.406114 4.867707 3.508833 8.222316 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288155 8.430486 4.238761 3.509921 7.248365 25 C 5.472108 7.641828 2.858099 4.832865 6.568507 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719897 5.417924 29 C 6.066673 5.267330 7.187959 13.816414 6.113399 30 C 5.836937 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883934 3.348751 7.721525 8.153147 37 H 6.802017 9.024328 4.065725 5.637402 8.015148 38 H 7.972959 10.212854 5.828342 3.488893 9.013686 39 H 6.562226 8.578183 4.881148 3.491350 7.393055 40 H 5.092070 7.138181 2.510729 5.649224 6.155605 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030956 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230020 20 C 7.309189 5.297184 5.226718 4.916640 5.465132 21 C 8.284084 6.321266 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280367 6.770116 6.534338 6.570257 6.832692 25 C 7.315894 5.579831 5.285408 5.210332 5.525040 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819472 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685376 5.840863 4.953358 5.698309 37 H 8.525775 6.466323 6.754316 6.299346 7.053581 38 H 9.985309 8.252238 8.484248 8.258640 8.859304 39 H 8.535052 7.239683 6.881944 7.045992 7.166443 40 H 6.780938 5.113695 4.579135 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099553 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844924 42 H 7.644940 10.048282 9.605402 13.830652 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826015 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869164 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533561 4.422008 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001904 8.952580 7.852902 6.652477 27 C 8.630684 9.525116 9.274492 8.063492 6.994386 28 C 10.016993 10.909604 10.633865 9.402269 8.360062 29 C 10.782028 11.775746 11.626900 10.449280 9.323764 30 C 10.267617 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035006 10.112537 9.078761 7.825611 32 H 7.833497 8.262561 7.985593 7.237026 6.752392 33 H 9.006949 9.962065 10.018097 9.125011 8.078415 34 H 5.034721 5.924454 5.771273 4.663887 3.474743 35 H 6.797651 8.063941 8.384046 7.524716 6.151402 36 H 2.939960 4.261350 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575011 7.312904 6.347456 42 H 11.860701 12.842023 12.663808 11.466456 10.364408 43 H 11.002208 12.151964 12.249967 11.210272 9.958381 44 H 7.010193 8.165105 8.485537 7.726568 6.498077 45 H 5.332105 6.430302 6.739190 6.041064 4.859685 46 H 6.416948 7.395893 7.258203 6.091587 4.864241 47 H 6.812166 7.961310 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271934 8.291474 9.588156 10.018417 9.197711 37 H 8.273032 9.075977 10.449151 11.099932 10.460596 38 H 9.977494 10.544080 11.929468 12.766786 12.311237 39 H 8.079412 8.103774 9.386942 10.526613 10.514695 40 H 5.843034 6.072487 7.416207 8.426699 8.268100 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686162 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483237 0.000000 36 H 7.827505 8.709914 8.492807 5.178802 5.218628 37 H 9.080970 8.294906 9.184182 5.563713 6.814668 38 H 10.967074 9.010715 10.799627 6.946763 8.936831 39 H 9.377406 7.290247 9.403205 4.963138 8.061234 40 H 7.075564 6.407550 7.500483 2.706061 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735946 9.997402 7.251279 5.383593 42 H 11.086561 12.184469 13.837497 11.501687 9.447785 43 H 9.711805 11.111834 13.067888 11.482247 9.190492 44 H 5.969975 7.012839 8.966424 8.252748 6.073708 45 H 4.768278 5.425323 7.242685 6.626245 4.572186 46 H 5.815617 6.862952 8.427185 6.311198 3.969916 47 H 5.433509 7.012983 8.901668 7.516330 5.117781 48 H 6.732510 8.112565 9.909020 8.020442 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457592 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947766817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403823994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2252 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2696 2629. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000088 -0.000003211 -0.000002013 2 9 -0.000000444 -0.000001545 -0.000000851 3 9 0.000002234 0.000002963 0.000001419 4 8 0.000000675 0.000000790 0.000000373 5 7 -0.000002155 0.000000713 0.000000892 6 7 -0.000002213 0.000001343 0.000001484 7 7 -0.000002890 0.000002146 0.000002158 8 7 0.000000532 -0.000000951 -0.000000826 9 7 -0.000000056 0.000001764 0.000001058 10 6 -0.000002818 0.000002509 0.000002206 11 6 -0.000002276 0.000001386 0.000001437 12 6 -0.000001536 -0.000000446 0.000000092 13 6 0.000000258 -0.000000093 -0.000000108 14 6 0.000000743 -0.000001332 -0.000000987 15 6 0.000002429 -0.000001048 -0.000001243 16 6 0.000000224 -0.000001566 -0.000001295 17 6 -0.000000542 -0.000002703 -0.000001697 18 6 -0.000000144 -0.000001520 -0.000000911 19 6 0.000000183 0.000001035 0.000000914 20 6 -0.000000009 -0.000000888 -0.000000459 21 6 -0.000000797 -0.000001282 -0.000000633 22 6 -0.000000783 -0.000000644 -0.000000245 23 6 -0.000000150 0.000000566 0.000000261 24 6 0.000000776 0.000000938 0.000000397 25 6 0.000000790 0.000000237 0.000000010 26 6 0.000000486 0.000000362 0.000000110 27 6 0.000001316 0.000001462 0.000000604 28 6 0.000001615 0.000001828 0.000000848 29 6 0.000001212 0.000001149 0.000000460 30 6 0.000000578 -0.000000018 -0.000000180 31 6 0.000000180 -0.000000382 -0.000000260 32 1 -0.000003113 0.000003095 0.000002746 33 1 -0.000002331 0.000000808 0.000001083 34 1 0.000000584 0.000000454 0.000000242 35 1 0.000000369 -0.000001962 -0.000001391 36 1 -0.000000718 -0.000003409 -0.000002066 37 1 -0.000001408 -0.000002144 -0.000001102 38 1 -0.000001362 -0.000000998 -0.000000334 39 1 0.000001356 0.000001808 0.000000892 40 1 0.000001321 0.000000649 0.000000063 41 1 0.000001542 0.000002032 0.000000973 42 1 0.000001501 0.000001469 0.000000619 43 1 0.000000242 -0.000000607 -0.000000453 44 1 -0.000001889 -0.000000991 -0.000000284 45 1 -0.000001775 -0.000000684 0.000000000 46 1 0.000002801 -0.000000359 -0.000000899 47 1 0.000002828 -0.000001891 -0.000001908 48 1 0.000002721 -0.000000835 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000042 Search for a local minimum. Step number 183 out of a maximum of 270 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 183 DE= -4.55D-13 DEPred=-1.08D-11 R= 4.20D-02 Trust test= 4.20D-02 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.24743263D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.009814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456007 9.486258 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085106 11.153079 5.099842 6 7 0 2.101561 10.866821 5.939412 7 7 0 2.715599 12.471330 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272242 11.916707 10 6 0 3.051857 11.684264 5.520923 11 6 0 1.469566 12.101884 4.227251 12 6 0 -0.145208 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089385 6.421235 10.051808 22 6 0 0.857908 5.858359 10.892276 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253835 5.357303 8.966498 25 6 0 1.297082 5.919441 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343977 9.807278 0.734079 29 6 0 0.385405 10.606027 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717455 5.999919 33 1 0 0.817804 12.487736 3.456417 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243731 8.952908 4.122439 36 1 0 -2.739546 7.102793 8.976853 37 1 0 -0.985781 6.855654 10.483152 38 1 0 0.698135 5.838365 11.965391 39 1 0 3.166886 4.942119 8.552153 40 1 0 1.457169 5.942045 7.062400 41 1 0 1.969918 8.712426 2.474868 42 1 0 0.533521 10.963867 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489639 3.598486 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907167 5.167366 6.061633 3.048716 1.349074 7 N 7.601603 5.285948 5.338771 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034810 8.925611 10.063300 10 C 7.189289 5.813296 5.928070 3.984778 2.080283 11 C 6.561145 3.982411 5.028209 3.741047 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985711 5.900265 2.441155 3.831199 15 C 3.744773 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892480 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665364 10.768231 6.001719 6.949227 22 C 6.075626 9.886378 11.546408 6.880394 7.850985 23 C 6.760272 10.151399 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830229 5.534755 7.064557 25 C 4.973133 7.935806 8.914526 4.405284 6.053757 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887600 6.546445 4.704043 3.122217 33 H 6.737319 3.365110 4.828215 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264065 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674005 11.298842 6.505007 7.192807 38 H 6.777673 10.747554 12.586805 7.899412 8.690897 39 H 7.115919 9.693869 9.668484 5.729904 7.404612 40 H 4.910858 7.321509 7.922411 3.570910 5.580765 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113803 2.312374 6.121509 3.364315 2.072953 45 H 3.469321 3.842016 6.736498 2.721303 2.045092 46 H 4.222538 4.647729 5.539693 2.600252 5.139531 47 H 3.519102 4.381246 6.627526 3.931325 5.937970 48 H 4.645659 3.477943 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063870 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819730 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980246 7.992137 2.304926 7.760409 7.300742 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133337 10.263325 6.471871 1.163200 8.976756 20 C 5.554456 7.784804 2.454832 5.389838 6.772980 21 C 6.440131 8.698766 3.724340 4.831487 7.622060 22 C 7.152778 9.406086 4.867704 3.508834 8.222287 23 C 7.085739 9.284322 5.075383 2.592365 8.052062 24 C 6.288181 8.430517 4.238762 3.509920 7.248397 25 C 5.472137 7.641861 2.858102 4.832864 6.568540 26 C 3.967339 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410077 4.602544 28 C 5.365822 4.786296 6.515091 12.719892 5.417916 29 C 6.066664 5.267325 7.187959 13.816410 6.113391 30 C 5.836930 5.245075 6.664132 13.699680 6.073655 31 C 4.857158 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512196 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967930 1.880402 8.087024 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843265 8.883925 3.348751 7.721523 8.153139 37 H 6.801964 9.024273 4.065719 5.637403 8.015093 38 H 7.972916 10.212808 5.828338 3.488893 9.013639 39 H 6.562273 8.578238 4.881151 3.491349 7.393111 40 H 5.092127 7.138242 2.510735 5.649224 6.155669 41 H 4.081888 4.318743 4.905997 10.595722 4.390998 42 H 7.004631 5.974122 8.264397 14.814769 6.922388 43 H 6.641725 5.939029 7.426099 14.617252 6.859177 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843787 2.960708 9.583031 6.568127 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810604 4.158686 11.273438 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159672 4.731828 4.781983 3.914749 4.692570 18 C 6.611850 4.330135 4.227553 3.662337 4.346442 19 C 10.264087 8.881977 8.853047 8.890327 9.230017 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284055 6.321242 6.463217 6.130104 6.765056 22 C 9.153048 7.397239 7.524124 7.324426 7.873304 23 C 9.153328 7.595888 7.556896 7.515571 7.904607 24 C 8.280393 6.770131 6.534346 6.570258 6.832685 25 C 7.315922 5.579849 5.285418 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525723 6.466283 6.754292 6.299338 7.053586 38 H 9.985268 8.252208 8.484229 8.258634 8.859308 39 H 8.535098 7.239710 6.881960 7.045995 7.166434 40 H 6.780991 5.113731 4.579158 4.582311 4.737376 41 H 3.848327 3.800557 2.722160 3.875284 3.838668 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193258 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032468 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850557 6.217603 5.716910 10.206267 6.707140 27 C 4.869414 7.215875 6.518809 10.425979 7.312500 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828551 6.574298 11.409046 7.713491 32 H 6.746702 7.906513 7.008221 8.765024 7.076466 33 H 5.678325 7.567043 7.153441 11.179733 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824569 2.747129 2.727837 4.584667 2.162944 38 H 6.862837 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765879 4.026426 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570261 43 H 6.509120 8.763067 8.638178 13.544643 9.826011 44 H 3.363224 5.083676 4.955434 9.800543 6.064513 45 H 2.555789 3.869155 3.483052 8.044730 4.413088 46 H 2.756332 4.799411 4.170783 8.520712 5.052544 47 H 2.703543 4.533569 4.422013 9.434063 5.597927 48 H 3.435154 5.727332 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969634 9.001890 8.952576 7.852910 6.652487 27 C 8.630671 9.525104 9.274489 8.063501 6.994397 28 C 10.016980 10.909591 10.633862 9.402278 8.360073 29 C 10.782014 11.775733 11.626897 10.449288 9.323774 30 C 10.267602 11.364495 11.379544 10.294638 9.076264 31 C 8.911613 10.034992 10.112533 9.078768 7.825620 32 H 7.833465 8.262532 7.985595 7.237062 6.752428 33 H 9.006921 9.962040 10.018096 9.125034 8.078439 34 H 5.034707 5.924441 5.771269 4.663894 3.474753 35 H 6.797646 8.063937 8.384045 7.524718 6.151405 36 H 2.939967 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179261 8.957400 8.575008 7.312914 6.347468 42 H 11.860687 12.842010 12.663805 11.466465 10.364418 43 H 11.002193 12.151950 12.249963 11.210279 9.958389 44 H 7.010172 8.165087 8.485534 7.726582 6.498093 45 H 5.332080 6.430282 6.739187 6.041080 4.859705 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812178 7.961320 8.093341 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766393 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996520 7.068747 33 H 3.021516 3.488308 3.856532 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197708 37 H 8.273008 9.075954 10.449128 11.099908 10.460571 38 H 9.977475 10.544061 11.929448 12.766766 12.311217 39 H 8.079428 8.103793 9.386961 10.526630 10.514711 40 H 5.843056 6.072512 7.416231 8.426721 8.268119 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259850 47 H 4.009940 4.749549 5.680974 6.004337 5.435866 48 H 2.665378 3.207380 3.967863 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917607 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492796 5.178799 5.218629 37 H 9.080946 8.294850 9.184132 5.563692 6.814660 38 H 10.967055 9.010666 10.799588 6.946746 8.936825 39 H 9.377421 7.290310 9.403247 4.963153 8.061239 40 H 7.075583 6.407617 7.500532 2.706090 5.604046 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756091 4.611531 6.933903 6.070355 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302314 6.149651 2.621642 3.063677 47 H 4.435081 8.525007 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325018 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735924 9.997383 7.251298 5.383620 42 H 11.086560 12.184445 13.837477 11.501705 9.447806 43 H 9.711801 11.111809 13.067868 11.482262 9.190510 44 H 5.969969 7.012801 8.966396 8.252773 6.073740 45 H 4.768269 5.425280 7.242654 6.626274 4.572225 46 H 5.815619 6.862957 8.427189 6.311186 3.969899 47 H 5.433518 7.013002 8.901683 7.516315 5.117759 48 H 6.732514 8.112567 9.909021 8.020433 5.636337 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759626 4.397999 47 H 4.917466 6.927969 6.017024 4.916230 4.842946 48 H 3.562379 5.190808 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950803589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406860578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3147 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000385 -0.000003095 -0.000002009 2 9 -0.000000497 -0.000001482 -0.000000913 3 9 0.000002278 0.000002941 0.000001399 4 8 0.000000654 0.000000846 0.000000397 5 7 -0.000002037 0.000000755 0.000001032 6 7 -0.000002396 0.000001527 0.000001510 7 7 -0.000002857 0.000002393 0.000002176 8 7 0.000000341 -0.000000968 -0.000000640 9 7 0.000000054 0.000001674 0.000001161 10 6 -0.000002756 0.000002210 0.000002184 11 6 -0.000002526 0.000001100 0.000001316 12 6 -0.000001372 -0.000000267 0.000000121 13 6 0.000000054 -0.000000122 -0.000000108 14 6 0.000000860 -0.000001217 -0.000001067 15 6 0.000002357 -0.000001106 -0.000001295 16 6 0.000000514 -0.000001798 -0.000001098 17 6 -0.000000283 -0.000002776 -0.000001711 18 6 0.000000092 -0.000001553 -0.000001072 19 6 -0.000000071 0.000001222 0.000000702 20 6 -0.000000046 -0.000000807 -0.000000638 21 6 -0.000000785 -0.000001331 -0.000000743 22 6 -0.000000836 -0.000000639 -0.000000225 23 6 0.000000075 0.000000433 0.000000326 24 6 0.000000737 0.000000972 0.000000446 25 6 0.000000662 0.000000358 0.000000038 26 6 0.000000641 0.000000256 0.000000031 27 6 0.000001208 0.000001444 0.000000712 28 6 0.000001547 0.000001865 0.000000828 29 6 0.000001259 0.000001116 0.000000451 30 6 0.000000502 -0.000000002 -0.000000086 31 6 0.000000254 -0.000000411 -0.000000367 32 1 -0.000003067 0.000003102 0.000002774 33 1 -0.000002283 0.000000853 0.000001092 34 1 0.000000543 0.000000501 0.000000119 35 1 0.000000414 -0.000001982 -0.000001381 36 1 -0.000000827 -0.000003379 -0.000002031 37 1 -0.000001423 -0.000002210 -0.000001084 38 1 -0.000001385 -0.000001033 -0.000000334 39 1 0.000001361 0.000001852 0.000000891 40 1 0.000001348 0.000000648 0.000000168 41 1 0.000001541 0.000002035 0.000000975 42 1 0.000001504 0.000001471 0.000000605 43 1 0.000000239 -0.000000601 -0.000000452 44 1 -0.000001849 -0.000001044 -0.000000172 45 1 -0.000001744 -0.000000684 -0.000000069 46 1 0.000002825 -0.000000346 -0.000000882 47 1 0.000002842 -0.000001884 -0.000001899 48 1 0.000002719 -0.000000838 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000039 Search for a local minimum. Step number 184 out of a maximum of 270 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 184 DE= 2.96D-11 DEPred=-1.01D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.00141842D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001932 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.552530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469578 12.101878 4.227243 12 6 0 -0.145204 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857891 5.858326 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357338 8.966504 25 6 0 1.297099 5.919474 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999917 33 1 0 0.817818 12.487728 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985812 6.855593 10.483150 38 1 0 0.698105 5.838306 11.965387 39 1 0 3.166916 4.942180 8.552161 40 1 0 1.457199 5.942104 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058206 4.869081 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061645 3.048718 1.349074 7 N 7.601610 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925616 10.063303 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804663 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701045 8.665379 10.768243 6.001733 6.949255 22 C 6.075625 9.886392 11.546420 6.880407 7.851010 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064536 25 C 4.973135 7.935799 8.914515 4.405273 6.053733 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674029 11.298863 6.505030 7.192854 38 H 6.777671 10.747573 12.586824 7.899431 8.690935 39 H 7.115921 9.693857 9.668465 5.729887 7.404573 40 H 4.910862 7.321494 7.922387 3.570882 5.580717 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312377 6.121514 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539683 2.600252 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133339 10.263324 6.471873 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389839 6.772982 21 C 6.440161 8.698796 3.724343 4.831487 7.622091 22 C 7.152804 9.406113 4.867707 3.508834 8.222315 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288156 8.430487 4.238761 3.509921 7.248366 25 C 5.472109 7.641829 2.858099 4.832865 6.568508 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719897 5.417924 29 C 6.066673 5.267330 7.187959 13.816414 6.113399 30 C 5.836937 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167843 3.146228 34 H 3.226171 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153147 37 H 6.802015 9.024327 4.065725 5.637402 8.015147 38 H 7.972958 10.212853 5.828342 3.488893 9.013685 39 H 6.562227 8.578185 4.881148 3.491350 7.393057 40 H 5.092072 7.138183 2.510730 5.649224 6.155607 41 H 4.081898 4.318742 4.905996 10.595726 4.391004 42 H 7.004641 5.974127 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617256 6.859182 44 H 3.260948 3.970294 4.054737 10.892422 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030956 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309189 5.297184 5.226718 4.916640 5.465132 21 C 8.284084 6.321265 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280368 6.770117 6.534338 6.570257 6.832691 25 C 7.315895 5.579832 5.285408 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698310 37 H 8.525773 6.466322 6.754316 6.299346 7.053581 38 H 9.985308 8.252238 8.484248 8.258640 8.859304 39 H 8.535054 7.239684 6.881945 7.045992 7.166443 40 H 6.780939 5.113696 4.579136 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466857 4.226640 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206271 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567052 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023866 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844924 42 H 7.644940 10.048282 9.605402 13.830652 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826015 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422008 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952580 7.852902 6.652478 27 C 8.630684 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909604 10.633865 9.402269 8.360063 29 C 10.782027 11.775746 11.626900 10.449280 9.323764 30 C 10.267616 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035006 10.112537 9.078761 7.825612 32 H 7.833496 8.262560 7.985593 7.237027 6.752393 33 H 9.006948 9.962065 10.018098 9.125012 8.078415 34 H 5.034720 5.924454 5.771273 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261350 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575011 7.312904 6.347456 42 H 11.860700 12.842023 12.663808 11.466457 10.364408 43 H 11.002208 12.151963 12.249967 11.210273 9.958382 44 H 7.010193 8.165105 8.485537 7.726569 6.498078 45 H 5.332104 6.430302 6.739190 6.041064 4.859686 46 H 6.416948 7.395893 7.258203 6.091587 4.864241 47 H 6.812167 7.961311 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021510 3.488301 3.856526 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273031 9.075976 10.449151 11.099931 10.460595 38 H 9.977493 10.544080 11.929467 12.766786 12.311237 39 H 8.079412 8.103775 9.386943 10.526613 10.514695 40 H 5.843035 6.072488 7.416208 8.426700 8.268100 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483237 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080970 8.294905 9.184181 5.563713 6.814668 38 H 10.967074 9.010714 10.799626 6.946763 8.936831 39 H 9.377407 7.290249 9.403206 4.963139 8.061234 40 H 7.075565 6.407552 7.500485 2.706062 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251279 5.383594 42 H 11.086561 12.184469 13.837497 11.501688 9.447785 43 H 9.711804 11.111833 13.067888 11.482248 9.190493 44 H 5.969975 7.012838 8.966423 8.252749 6.073709 45 H 4.768278 5.425322 7.242684 6.626246 4.572187 46 H 5.815617 6.862952 8.427185 6.311198 3.969916 47 H 5.433509 7.012984 8.901669 7.516329 5.117780 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947766767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403823938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000023 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000113 -0.000003201 -0.000002023 2 9 -0.000000447 -0.000001542 -0.000000853 3 9 0.000002237 0.000002963 0.000001416 4 8 0.000000665 0.000000791 0.000000377 5 7 -0.000002119 0.000000704 0.000000916 6 7 -0.000002248 0.000001365 0.000001447 7 7 -0.000002864 0.000002180 0.000002146 8 7 0.000000500 -0.000000943 -0.000000823 9 7 0.000000008 0.000001726 0.000001115 10 6 -0.000002818 0.000002476 0.000002233 11 6 -0.000002324 0.000001351 0.000001445 12 6 -0.000001522 -0.000000428 0.000000099 13 6 0.000000256 -0.000000091 -0.000000114 14 6 0.000000742 -0.000001329 -0.000000989 15 6 0.000002430 -0.000001049 -0.000001244 16 6 0.000000271 -0.000001586 -0.000001271 17 6 -0.000000551 -0.000002704 -0.000001682 18 6 -0.000000114 -0.000001511 -0.000000968 19 6 -0.000000140 0.000001227 0.000000631 20 6 -0.000000006 -0.000000890 -0.000000464 21 6 -0.000000787 -0.000001295 -0.000000571 22 6 -0.000000606 -0.000000729 -0.000000302 23 6 -0.000000022 0.000000492 0.000000365 24 6 0.000000758 0.000000927 0.000000597 25 6 0.000000845 0.000000211 0.000000010 26 6 0.000000490 0.000000359 0.000000107 27 6 0.000001304 0.000001464 0.000000612 28 6 0.000001615 0.000001825 0.000000853 29 6 0.000001213 0.000001151 0.000000456 30 6 0.000000571 -0.000000016 -0.000000175 31 6 0.000000194 -0.000000391 -0.000000260 32 1 -0.000003106 0.000003099 0.000002745 33 1 -0.000002327 0.000000812 0.000001079 34 1 0.000000587 0.000000456 0.000000236 35 1 0.000000369 -0.000001964 -0.000001390 36 1 -0.000000727 -0.000003411 -0.000002055 37 1 -0.000001424 -0.000002136 -0.000001107 38 1 -0.000001384 -0.000000984 -0.000000374 39 1 0.000001314 0.000001831 0.000000880 40 1 0.000001312 0.000000654 0.000000057 41 1 0.000001542 0.000002034 0.000000970 42 1 0.000001501 0.000001469 0.000000618 43 1 0.000000242 -0.000000607 -0.000000454 44 1 -0.000001887 -0.000000994 -0.000000281 45 1 -0.000001776 -0.000000680 -0.000000009 46 1 0.000002799 -0.000000357 -0.000000900 47 1 0.000002828 -0.000001892 -0.000001909 48 1 0.000002720 -0.000000836 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000042 Search for a local minimum. Step number 185 out of a maximum of 270 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 185 DE= -4.05D-11 DEPred=-9.55D-12 R= 4.24D+00 Trust test= 4.24D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.02765363D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001887 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.178189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456007 9.486258 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099842 6 7 0 2.101561 10.866821 5.939412 7 7 0 2.715599 12.471329 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815387 4.272242 11.916707 10 6 0 3.051857 11.684264 5.520924 11 6 0 1.469567 12.101884 4.227251 12 6 0 -0.145208 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213986 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089386 6.421234 10.051808 22 6 0 0.857908 5.858358 10.892275 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253835 5.357304 8.966498 25 6 0 1.297083 5.919441 8.134981 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343976 9.807278 0.734079 29 6 0 0.385405 10.606027 0.126391 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717455 5.999920 33 1 0 0.817805 12.487736 3.456416 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122439 36 1 0 -2.739546 7.102793 8.976853 37 1 0 -0.985781 6.855653 10.483152 38 1 0 0.698135 5.838364 11.965390 39 1 0 3.166887 4.942121 8.552153 40 1 0 1.457170 5.942047 7.062400 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281774 10.076399 6.174459 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489639 3.598487 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907167 5.167367 6.061633 3.048716 1.349074 7 N 7.601603 5.285949 5.338772 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620227 13.034810 8.925611 10.063300 10 C 7.189289 5.813296 5.928071 3.984778 2.080283 11 C 6.561145 3.982412 5.028209 3.741047 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985711 5.900265 2.441155 3.831199 15 C 3.744773 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246394 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184973 11.505572 12.144590 7.892480 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665364 10.768231 6.001719 6.949227 22 C 6.075626 9.886378 11.546408 6.880395 7.850985 23 C 6.760272 10.151399 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830229 5.534755 7.064557 25 C 4.973133 7.935806 8.914526 4.405284 6.053756 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980746 6.887600 6.546446 4.704043 3.122217 33 H 6.737320 3.365110 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674005 11.298843 6.505007 7.192808 38 H 6.777673 10.747554 12.586805 7.899412 8.690897 39 H 7.115919 9.693869 9.668484 5.729904 7.404610 40 H 4.910858 7.321509 7.922410 3.570909 5.580763 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113804 2.312374 6.121509 3.364315 2.072953 45 H 3.469321 3.842016 6.736498 2.721303 2.045092 46 H 4.222538 4.647729 5.539693 2.600253 5.139531 47 H 3.519102 4.381246 6.627525 3.931325 5.937970 48 H 4.645659 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063869 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980246 7.992137 2.304926 7.760409 7.300741 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133336 10.263324 6.471871 1.163200 8.976755 20 C 5.554456 7.784803 2.454832 5.389837 6.772980 21 C 6.440131 8.698766 3.724340 4.831487 7.622060 22 C 7.152778 9.406086 4.867704 3.508833 8.222287 23 C 7.085739 9.284322 5.075383 2.592364 8.052062 24 C 6.288180 8.430515 4.238762 3.509920 7.248395 25 C 5.472136 7.641859 2.858102 4.832864 6.568539 26 C 3.967339 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257277 5.160078 11.410077 4.602544 28 C 5.365823 4.786297 6.515091 12.719892 5.417916 29 C 6.066665 5.267326 7.187959 13.816409 6.113391 30 C 5.836931 5.245075 6.664132 13.699680 6.073655 31 C 4.857159 4.749570 5.331943 12.486018 5.343217 32 H 2.100370 2.150389 6.316529 9.512195 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967929 1.880402 8.087024 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843265 8.883924 3.348751 7.721523 8.153139 37 H 6.801965 9.024274 4.065719 5.637403 8.015093 38 H 7.972917 10.212809 5.828338 3.488893 9.013640 39 H 6.562271 8.578236 4.881151 3.491349 7.393109 40 H 5.092126 7.138240 2.510735 5.649224 6.155667 41 H 4.081888 4.318743 4.905997 10.595721 4.390999 42 H 7.004632 5.974123 8.264396 14.814769 6.922389 43 H 6.641726 5.939030 7.426099 14.617251 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586611 6.843786 2.960708 9.583031 6.568127 47 H 6.614492 7.835277 3.473845 10.542457 7.681383 48 H 6.030951 6.810604 4.158686 11.273438 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159672 4.731828 4.781983 3.914749 4.692570 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264086 8.881977 8.853046 8.890327 9.230016 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284056 6.321243 6.463218 6.130105 6.765056 22 C 9.153048 7.397239 7.524124 7.324426 7.873303 23 C 9.153328 7.595888 7.556896 7.515571 7.904607 24 C 8.280392 6.770131 6.534346 6.570258 6.832685 25 C 7.315921 5.579848 5.285418 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525724 6.466284 6.754292 6.299338 7.053586 38 H 9.985268 8.252209 8.484230 8.258634 8.859308 39 H 8.535097 7.239710 6.881960 7.045995 7.166434 40 H 6.780989 5.113730 4.579158 4.582311 4.737376 41 H 3.848327 3.800557 2.722160 3.875284 3.838668 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850557 6.217603 5.716910 10.206267 6.707140 27 C 4.869414 7.215875 6.518809 10.425978 7.312500 28 C 6.129794 8.516888 7.878089 11.758717 8.697225 29 C 6.577030 8.976718 8.525325 12.815132 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828551 6.574298 11.409046 7.713491 32 H 6.746702 7.906513 7.008221 8.765023 7.076465 33 H 5.678326 7.567043 7.153441 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584666 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763067 8.638178 13.544643 9.826011 44 H 3.363224 5.083677 4.955434 9.800542 6.064513 45 H 2.555789 3.869155 3.483052 8.044730 4.413088 46 H 2.756332 4.799411 4.170783 8.520711 5.052544 47 H 2.703543 4.533569 4.422013 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969634 9.001891 8.952576 7.852910 6.652487 27 C 8.630671 9.525104 9.274489 8.063501 6.994397 28 C 10.016980 10.909591 10.633862 9.402278 8.360073 29 C 10.782014 11.775733 11.626897 10.449288 9.323774 30 C 10.267602 11.364495 11.379544 10.294638 9.076264 31 C 8.911613 10.034993 10.112533 9.078768 7.825620 32 H 7.833465 8.262531 7.985594 7.237060 6.752427 33 H 9.006921 9.962041 10.018096 9.125034 8.078438 34 H 5.034707 5.924442 5.771269 4.663894 3.474753 35 H 6.797646 8.063937 8.384045 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179261 8.957400 8.575008 7.312914 6.347468 42 H 11.860687 12.842011 12.663805 11.466465 10.364418 43 H 11.002194 12.151950 12.249963 11.210279 9.958389 44 H 7.010172 8.165088 8.485535 7.726582 6.498093 45 H 5.332080 6.430283 6.739187 6.041080 4.859705 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812178 7.961320 8.093341 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996521 7.068748 33 H 3.021516 3.488308 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197708 37 H 8.273008 9.075954 10.449129 11.099908 10.460572 38 H 9.977475 10.544061 11.929449 12.766766 12.311217 39 H 8.079428 8.103792 9.386961 10.526630 10.514710 40 H 5.843056 6.072511 7.416231 8.426721 8.268119 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665378 3.207380 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709906 8.492796 5.178799 5.218629 37 H 9.080946 8.294850 9.184133 5.563692 6.814660 38 H 10.967055 9.010666 10.799588 6.946746 8.936825 39 H 9.377421 7.290307 9.403245 4.963153 8.061239 40 H 7.075583 6.407614 7.500530 2.706089 5.604046 41 H 3.371138 5.065886 4.067403 3.174849 4.530691 42 H 3.392059 7.756092 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691722 3.639879 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325018 0.000000 38 H 4.727345 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735925 9.997383 7.251298 5.383620 42 H 11.086560 12.184446 13.837477 11.501705 9.447806 43 H 9.711802 11.111810 13.067869 11.482262 9.190510 44 H 5.969969 7.012802 8.966397 8.252773 6.073740 45 H 4.768269 5.425281 7.242655 6.626273 4.572224 46 H 5.815619 6.862957 8.427189 6.311186 3.969900 47 H 5.433518 7.013002 8.901683 7.516315 5.117760 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759627 4.397999 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190808 4.589627 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9951018307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9407075304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000023 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2259 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1714 1445. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000356 -0.000003105 -0.000002008 2 9 -0.000000493 -0.000001484 -0.000000914 3 9 0.000002276 0.000002942 0.000001400 4 8 0.000000658 0.000000846 0.000000389 5 7 -0.000002039 0.000000759 0.000001019 6 7 -0.000002382 0.000001516 0.000001523 7 7 -0.000002872 0.000002379 0.000002179 8 7 0.000000355 -0.000000968 -0.000000649 9 7 0.000000040 0.000001683 0.000001149 10 6 -0.000002756 0.000002224 0.000002177 11 6 -0.000002507 0.000001119 0.000001316 12 6 -0.000001386 -0.000000278 0.000000119 13 6 0.000000061 -0.000000124 -0.000000106 14 6 0.000000857 -0.000001225 -0.000001058 15 6 0.000002358 -0.000001102 -0.000001292 16 6 0.000000482 -0.000001779 -0.000001119 17 6 -0.000000289 -0.000002772 -0.000001714 18 6 0.000000070 -0.000001559 -0.000001035 19 6 0.000000048 0.000001151 0.000000806 20 6 -0.000000055 -0.000000804 -0.000000639 21 6 -0.000000804 -0.000001320 -0.000000739 22 6 -0.000000918 -0.000000599 -0.000000205 23 6 0.000000059 0.000000442 0.000000320 24 6 0.000000743 0.000000979 0.000000353 25 6 0.000000660 0.000000360 0.000000016 26 6 0.000000637 0.000000259 0.000000036 27 6 0.000001217 0.000001443 0.000000705 28 6 0.000001548 0.000001864 0.000000830 29 6 0.000001260 0.000001117 0.000000449 30 6 0.000000505 -0.000000003 -0.000000089 31 6 0.000000240 -0.000000404 -0.000000362 32 1 -0.000003071 0.000003101 0.000002772 33 1 -0.000002282 0.000000849 0.000001095 34 1 0.000000542 0.000000500 0.000000126 35 1 0.000000413 -0.000001980 -0.000001381 36 1 -0.000000817 -0.000003379 -0.000002039 37 1 -0.000001416 -0.000002211 -0.000001088 38 1 -0.000001385 -0.000001033 -0.000000321 39 1 0.000001375 0.000001844 0.000000886 40 1 0.000001347 0.000000649 0.000000166 41 1 0.000001542 0.000002034 0.000000975 42 1 0.000001504 0.000001470 0.000000607 43 1 0.000000240 -0.000000601 -0.000000452 44 1 -0.000001852 -0.000001041 -0.000000177 45 1 -0.000001744 -0.000000685 -0.000000061 46 1 0.000002826 -0.000000347 -0.000000882 47 1 0.000002842 -0.000001884 -0.000001900 48 1 0.000002719 -0.000000838 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000038 Search for a local minimum. Step number 186 out of a maximum of 270 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 186 DE= 2.73D-11 DEPred=-9.18D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.76360655D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 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-0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.684510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684260 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374617 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857892 5.858327 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919474 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985811 6.855594 10.483150 38 1 0 0.698106 5.838307 11.965387 39 1 0 3.166915 4.942179 8.552161 40 1 0 1.457198 5.942102 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869081 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063303 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804663 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701045 8.665379 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830219 5.534748 7.064537 25 C 4.973135 7.935800 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674029 11.298863 6.505029 7.192853 38 H 6.777671 10.747573 12.586823 7.899430 8.690934 39 H 7.115921 9.693857 9.668465 5.729888 7.404574 40 H 4.910862 7.321494 7.922387 3.570883 5.580718 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113809 2.312377 6.121514 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133339 10.263324 6.471873 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389838 6.772982 21 C 6.440160 8.698796 3.724343 4.831487 7.622090 22 C 7.152804 9.406113 4.867707 3.508833 8.222314 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288157 8.430488 4.238761 3.509921 7.248367 25 C 5.472110 7.641830 2.858099 4.832865 6.568508 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816414 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512195 1.081578 33 H 3.231202 2.149868 6.099335 12.167843 3.146228 34 H 3.226171 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802014 9.024326 4.065725 5.637402 8.015145 38 H 7.972957 10.212852 5.828342 3.488893 9.013684 39 H 6.562229 8.578186 4.881148 3.491350 7.393058 40 H 5.092073 7.138184 2.510730 5.649224 6.155609 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617256 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542457 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309189 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463231 6.130109 6.765053 22 C 9.153072 7.397258 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280369 6.770117 6.534339 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497784 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698310 37 H 8.525772 6.466321 6.754315 6.299346 7.053581 38 H 9.985307 8.252237 8.484247 8.258640 8.859304 39 H 8.535055 7.239685 6.881945 7.045992 7.166442 40 H 6.780941 5.113697 4.579136 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513292 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567051 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483058 8.044732 4.413091 46 H 2.756332 4.799409 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952580 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825612 32 H 7.833496 8.262560 7.985593 7.237028 6.752394 33 H 9.006948 9.962064 10.018098 9.125013 8.078416 34 H 5.034720 5.924453 5.771273 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347456 42 H 11.860700 12.842023 12.663808 11.466457 10.364408 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332104 6.430301 6.739190 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093340 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021510 3.488301 3.856526 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273031 9.075975 10.449150 11.099931 10.460595 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386943 10.526614 10.514695 40 H 5.843035 6.072488 7.416208 8.426700 8.268101 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080969 8.294903 9.184179 5.563712 6.814668 38 H 10.967073 9.010713 10.799625 6.946763 8.936831 39 H 9.377407 7.290250 9.403207 4.963139 8.061234 40 H 7.075565 6.407553 7.500486 2.706063 5.604040 41 H 3.371138 5.065893 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997401 7.251280 5.383594 42 H 11.086561 12.184468 13.837496 11.501688 9.447786 43 H 9.711804 11.111833 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966423 8.252749 6.073710 45 H 4.768278 5.425321 7.242683 6.626247 4.572188 46 H 5.815617 6.862952 8.427185 6.311197 3.969915 47 H 5.433510 7.012984 8.901669 7.516328 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947903841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403961006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000096 -0.000003209 -0.000002013 2 9 -0.000000445 -0.000001543 -0.000000853 3 9 0.000002231 0.000002963 0.000001421 4 8 0.000000676 0.000000792 0.000000368 5 7 -0.000002162 0.000000710 0.000000890 6 7 -0.000002210 0.000001348 0.000001497 7 7 -0.000002898 0.000002147 0.000002170 8 7 0.000000538 -0.000000957 -0.000000817 9 7 -0.000000048 0.000001759 0.000001065 10 6 -0.000002814 0.000002505 0.000002192 11 6 -0.000002267 0.000001388 0.000001428 12 6 -0.000001536 -0.000000442 0.000000094 13 6 0.000000257 -0.000000096 -0.000000103 14 6 0.000000749 -0.000001332 -0.000000988 15 6 0.000002426 -0.000001051 -0.000001245 16 6 0.000000221 -0.000001569 -0.000001283 17 6 -0.000000534 -0.000002703 -0.000001705 18 6 -0.000000142 -0.000001520 -0.000000915 19 6 0.000000143 0.000001061 0.000000879 20 6 -0.000000009 -0.000000883 -0.000000469 21 6 -0.000000793 -0.000001288 -0.000000625 22 6 -0.000000760 -0.000000657 -0.000000254 23 6 -0.000000136 0.000000557 0.000000270 24 6 0.000000772 0.000000939 0.000000426 25 6 0.000000797 0.000000235 0.000000012 26 6 0.000000489 0.000000360 0.000000108 27 6 0.000001318 0.000001460 0.000000603 28 6 0.000001616 0.000001828 0.000000843 29 6 0.000001212 0.000001148 0.000000462 30 6 0.000000579 -0.000000018 -0.000000180 31 6 0.000000175 -0.000000379 -0.000000264 32 1 -0.000003114 0.000003094 0.000002747 33 1 -0.000002331 0.000000807 0.000001083 34 1 0.000000581 0.000000456 0.000000242 35 1 0.000000370 -0.000001961 -0.000001391 36 1 -0.000000722 -0.000003408 -0.000002064 37 1 -0.000001413 -0.000002146 -0.000001103 38 1 -0.000001366 -0.000000999 -0.000000340 39 1 0.000001351 0.000001814 0.000000891 40 1 0.000001321 0.000000651 0.000000065 41 1 0.000001542 0.000002032 0.000000974 42 1 0.000001501 0.000001468 0.000000620 43 1 0.000000242 -0.000000607 -0.000000452 44 1 -0.000001888 -0.000000991 -0.000000282 45 1 -0.000001775 -0.000000683 0.000000001 46 1 0.000002803 -0.000000358 -0.000000898 47 1 0.000002829 -0.000001890 -0.000001907 48 1 0.000002721 -0.000000834 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000038 Search for a local minimum. Step number 187 out of a maximum of 270 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 187 DE= -3.59D-11 DEPred=-8.68D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.50870327D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001717 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.604323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486257 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101561 10.866822 5.939412 7 7 0 2.715600 12.471330 4.466385 8 7 0 -0.528668 7.361634 6.475024 9 7 0 3.815387 4.272241 11.916707 10 6 0 3.051858 11.684264 5.520923 11 6 0 1.469567 12.101884 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097051 3.444431 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743803 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089387 6.421232 10.051808 22 6 0 0.857907 5.858356 10.892275 23 6 0 2.035992 5.322357 10.351024 24 6 0 2.253836 5.357306 8.966498 25 6 0 1.297084 5.919444 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328127 2.028195 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385404 10.606026 0.126391 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717456 5.999919 33 1 0 0.817805 12.487736 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102793 8.976853 37 1 0 -0.985783 6.855649 10.483152 38 1 0 0.698133 5.838360 11.965390 39 1 0 3.166889 4.942125 8.552153 40 1 0 1.457171 5.942051 7.062401 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533520 10.963865 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 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6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892481 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665365 10.768232 6.001720 6.949230 22 C 6.075626 9.886379 11.546409 6.880395 7.850988 23 C 6.760273 10.151400 11.120799 6.682552 7.904203 24 C 6.290453 9.249935 9.830228 5.534755 7.064556 25 C 4.973133 7.935805 8.914525 4.405283 6.053755 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887600 6.546446 4.704043 3.122217 33 H 6.737320 3.365110 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674007 11.298844 6.505009 7.192811 38 H 6.777673 10.747556 12.586806 7.899414 8.690901 39 H 7.115919 9.693868 9.668483 5.729903 7.404609 40 H 4.910858 7.321508 7.922409 3.570907 5.580761 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539692 2.600252 5.139531 47 H 3.519102 4.381246 6.627525 3.931325 5.937970 48 H 4.645659 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133338 10.263326 6.471872 1.163200 8.976757 20 C 5.554457 7.784804 2.454832 5.389838 6.772981 21 C 6.440134 8.698769 3.724341 4.831487 7.622063 22 C 7.152780 9.406089 4.867705 3.508834 8.222290 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288180 8.430515 4.238762 3.509920 7.248395 25 C 5.472135 7.641858 2.858101 4.832864 6.568538 26 C 3.967339 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410077 4.602544 28 C 5.365823 4.786296 6.515091 12.719893 5.417916 29 C 6.066665 5.267325 7.187959 13.816410 6.113391 30 C 5.836931 5.245075 6.664132 13.699680 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967930 1.880402 8.087025 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801969 9.024278 4.065719 5.637403 8.015098 38 H 7.972920 10.212813 5.828339 3.488893 9.013644 39 H 6.562269 8.578234 4.881151 3.491349 7.393107 40 H 5.092123 7.138237 2.510734 5.649224 6.155664 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974122 8.264397 14.814770 6.922389 43 H 6.641726 5.939029 7.426099 14.617252 6.859177 44 H 3.260949 3.970291 4.054736 10.892420 4.124868 45 H 2.521963 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960708 9.583031 6.568127 47 H 6.614493 7.835277 3.473845 10.542457 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781983 3.914749 4.692570 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264088 8.881978 8.853047 8.890328 9.230016 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284058 6.321244 6.463219 6.130105 6.765056 22 C 9.153050 7.397241 7.524125 7.324426 7.873303 23 C 9.153329 7.595889 7.556896 7.515571 7.904607 24 C 8.280391 6.770130 6.534345 6.570258 6.832685 25 C 7.315920 5.579847 5.285417 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344889 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525728 6.466287 6.754294 6.299339 7.053586 38 H 9.985272 8.252211 8.484231 8.258635 8.859308 39 H 8.535094 7.239708 6.881959 7.045995 7.166434 40 H 6.780987 5.113728 4.579156 4.582310 4.737377 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850557 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409047 7.713491 32 H 6.746702 7.906514 7.008222 8.765025 7.076467 33 H 5.678325 7.567043 7.153442 11.179733 8.001358 34 H 2.419864 4.139243 3.115770 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083677 4.955434 9.800543 6.064513 45 H 2.555789 3.869156 3.483053 8.044731 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052544 47 H 2.703543 4.533569 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001892 8.952576 7.852909 6.652486 27 C 8.630672 9.525105 9.274489 8.063501 6.994396 28 C 10.016981 10.909592 10.633863 9.402277 8.360072 29 C 10.782015 11.775734 11.626897 10.449287 9.323773 30 C 10.267603 11.364496 11.379544 10.294638 9.076264 31 C 8.911614 10.034994 10.112534 9.078767 7.825619 32 H 7.833469 8.262535 7.985595 7.237060 6.752426 33 H 9.006924 9.962043 10.018097 9.125033 8.078437 34 H 5.034708 5.924442 5.771269 4.663894 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261354 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312913 6.347467 42 H 11.860688 12.842011 12.663805 11.466464 10.364417 43 H 11.002195 12.151951 12.249963 11.210278 9.958389 44 H 7.010174 8.165089 8.485535 7.726581 6.498092 45 H 5.332082 6.430284 6.739188 6.041079 4.859704 46 H 6.416949 7.395893 7.258199 6.091578 4.864232 47 H 6.812177 7.961319 8.093341 7.110849 5.799143 48 H 7.819360 8.911867 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996520 7.068747 33 H 3.021516 3.488308 3.856531 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273010 9.075956 10.449130 11.099910 10.460573 38 H 9.977476 10.544063 11.929450 12.766768 12.311219 39 H 8.079427 8.103791 9.386959 10.526629 10.514709 40 H 5.843054 6.072510 7.416229 8.426719 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709908 8.492796 5.178799 5.218629 37 H 9.080948 8.294855 9.184137 5.563694 6.814661 38 H 10.967056 9.010671 10.799592 6.946748 8.936826 39 H 9.377420 7.290305 9.403243 4.963152 8.061238 40 H 7.075581 6.407611 7.500528 2.706087 5.604045 41 H 3.371138 5.065886 4.067403 3.174849 4.530690 42 H 3.392059 7.756092 4.611531 6.933903 6.070355 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302314 6.149650 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735926 9.997385 7.251297 5.383618 42 H 11.086560 12.184447 13.837479 11.501703 9.447804 43 H 9.711802 11.111811 13.067870 11.482261 9.190508 44 H 5.969969 7.012805 8.966399 8.252771 6.073737 45 H 4.768270 5.425284 7.242657 6.626271 4.572221 46 H 5.815619 6.862956 8.427188 6.311186 3.969900 47 H 5.433517 7.013000 8.901682 7.516316 5.117761 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540650 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759626 4.397999 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589627 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950540332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406597331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2252 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000365 -0.000003104 -0.000002010 2 9 -0.000000496 -0.000001484 -0.000000910 3 9 0.000002275 0.000002943 0.000001399 4 8 0.000000650 0.000000846 0.000000392 5 7 -0.000002034 0.000000742 0.000001027 6 7 -0.000002395 0.000001522 0.000001498 7 7 -0.000002848 0.000002382 0.000002173 8 7 0.000000351 -0.000000966 -0.000000651 9 7 0.000000045 0.000001681 0.000001153 10 6 -0.000002762 0.000002224 0.000002190 11 6 -0.000002522 0.000001117 0.000001332 12 6 -0.000001379 -0.000000278 0.000000122 13 6 0.000000071 -0.000000117 -0.000000110 14 6 0.000000852 -0.000001228 -0.000001061 15 6 0.000002363 -0.000001102 -0.000001291 16 6 0.000000499 -0.000001784 -0.000001106 17 6 -0.000000304 -0.000002771 -0.000001708 18 6 0.000000082 -0.000001551 -0.000001070 19 6 -0.000000035 0.000001199 0.000000732 20 6 -0.000000041 -0.000000815 -0.000000619 21 6 -0.000000792 -0.000001324 -0.000000746 22 6 -0.000000849 -0.000000632 -0.000000222 23 6 0.000000060 0.000000442 0.000000322 24 6 0.000000740 0.000000972 0.000000423 25 6 0.000000663 0.000000354 0.000000032 26 6 0.000000631 0.000000264 0.000000037 27 6 0.000001210 0.000001447 0.000000708 28 6 0.000001554 0.000001860 0.000000831 29 6 0.000001254 0.000001119 0.000000452 30 6 0.000000506 -0.000000003 -0.000000091 31 6 0.000000259 -0.000000414 -0.000000359 32 1 -0.000003067 0.000003102 0.000002772 33 1 -0.000002288 0.000000851 0.000001088 34 1 0.000000544 0.000000499 0.000000128 35 1 0.000000411 -0.000001982 -0.000001381 36 1 -0.000000819 -0.000003382 -0.000002032 37 1 -0.000001420 -0.000002207 -0.000001086 38 1 -0.000001384 -0.000001032 -0.000000330 39 1 0.000001364 0.000001848 0.000000891 40 1 0.000001346 0.000000648 0.000000165 41 1 0.000001541 0.000002035 0.000000974 42 1 0.000001504 0.000001471 0.000000605 43 1 0.000000239 -0.000000601 -0.000000453 44 1 -0.000001850 -0.000001041 -0.000000180 45 1 -0.000001745 -0.000000681 -0.000000068 46 1 0.000002822 -0.000000346 -0.000000884 47 1 0.000002840 -0.000001885 -0.000001901 48 1 0.000002719 -0.000000839 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000035 Search for a local minimum. Step number 188 out of a maximum of 270 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 188 DE= 2.32D-11 DEPred=-7.60D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.36445657D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.402466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684260 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374617 7.097056 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421203 10.051807 22 6 0 0.857892 5.858327 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985811 6.855595 10.483150 38 1 0 0.698106 5.838307 11.965387 39 1 0 3.166915 4.942178 8.552161 40 1 0 1.457198 5.942102 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869081 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804663 5.649726 2.944305 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701045 8.665378 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830219 5.534748 7.064537 25 C 4.973135 7.935800 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674029 11.298863 6.505029 7.192853 38 H 6.777672 10.747573 12.586823 7.899430 8.690933 39 H 7.115921 9.693857 9.668466 5.729888 7.404575 40 H 4.910862 7.321495 7.922387 3.570883 5.580719 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312377 6.121514 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203700 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133339 10.263324 6.471873 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440160 8.698795 3.724343 4.831487 7.622090 22 C 7.152803 9.406112 4.867707 3.508834 8.222314 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288157 8.430488 4.238761 3.509921 7.248367 25 C 5.472110 7.641830 2.858099 4.832865 6.568509 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786299 6.515091 12.719896 5.417924 29 C 6.066673 5.267329 7.187959 13.816414 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226171 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802013 9.024325 4.065724 5.637402 8.015145 38 H 7.972956 10.212851 5.828342 3.488893 9.013683 39 H 6.562229 8.578186 4.881148 3.491350 7.393058 40 H 5.092074 7.138185 2.510730 5.649224 6.155609 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617256 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321264 6.463231 6.130109 6.765053 22 C 9.153072 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280369 6.770117 6.534339 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497784 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698310 37 H 8.525772 6.466321 6.754315 6.299346 7.053581 38 H 9.985307 8.252237 8.484247 8.258640 8.859305 39 H 8.535055 7.239685 6.881945 7.045992 7.166442 40 H 6.780941 5.113697 4.579136 4.582306 4.737387 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567051 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985593 7.237028 6.752394 33 H 9.006947 9.962064 10.018097 9.125013 8.078416 34 H 5.034720 5.924453 5.771273 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347456 42 H 11.860700 12.842023 12.663808 11.466457 10.364408 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021510 3.488301 3.856526 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099930 10.460594 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386943 10.526614 10.514696 40 H 5.843035 6.072488 7.416209 8.426701 8.268101 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080969 8.294903 9.184179 5.563712 6.814668 38 H 10.967073 9.010712 10.799625 6.946762 8.936831 39 H 9.377407 7.290251 9.403207 4.963139 8.061234 40 H 7.075565 6.407554 7.500486 2.706063 5.604040 41 H 3.371138 5.065893 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997401 7.251280 5.383595 42 H 11.086561 12.184468 13.837496 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966422 8.252749 6.073710 45 H 4.768278 5.425321 7.242683 6.626247 4.572188 46 H 5.815617 6.862952 8.427186 6.311197 3.969915 47 H 5.433510 7.012984 8.901669 7.516328 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947900999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403958162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3454 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000003189 -0.000002027 2 9 -0.000000450 -0.000001539 -0.000000855 3 9 0.000002240 0.000002962 0.000001414 4 8 0.000000660 0.000000791 0.000000381 5 7 -0.000002090 0.000000701 0.000000935 6 7 -0.000002278 0.000001384 0.000001427 7 7 -0.000002849 0.000002210 0.000002139 8 7 0.000000472 -0.000000947 -0.000000790 9 7 0.000000012 0.000001722 0.000001118 10 6 -0.000002815 0.000002444 0.000002248 11 6 -0.000002365 0.000001319 0.000001444 12 6 -0.000001507 -0.000000409 0.000000104 13 6 0.000000249 -0.000000091 -0.000000116 14 6 0.000000746 -0.000001321 -0.000001000 15 6 0.000002428 -0.000001051 -0.000001247 16 6 0.000000315 -0.000001608 -0.000001247 17 6 -0.000000528 -0.000002712 -0.000001674 18 6 -0.000000078 -0.000001508 -0.000001012 19 6 -0.000000141 0.000001230 0.000000631 20 6 -0.000000011 -0.000000887 -0.000000474 21 6 -0.000000787 -0.000001295 -0.000000590 22 6 -0.000000617 -0.000000726 -0.000000296 23 6 -0.000000013 0.000000487 0.000000362 24 6 0.000000754 0.000000932 0.000000587 25 6 0.000000826 0.000000222 0.000000014 26 6 0.000000498 0.000000354 0.000000102 27 6 0.000001294 0.000001465 0.000000621 28 6 0.000001613 0.000001824 0.000000854 29 6 0.000001215 0.000001151 0.000000453 30 6 0.000000564 -0.000000014 -0.000000168 31 6 0.000000204 -0.000000398 -0.000000264 32 1 -0.000003100 0.000003102 0.000002746 33 1 -0.000002322 0.000000816 0.000001078 34 1 0.000000587 0.000000460 0.000000228 35 1 0.000000370 -0.000001964 -0.000001391 36 1 -0.000000736 -0.000003410 -0.000002050 37 1 -0.000001424 -0.000002140 -0.000001104 38 1 -0.000001384 -0.000000987 -0.000000370 39 1 0.000001317 0.000001832 0.000000882 40 1 0.000001315 0.000000653 0.000000069 41 1 0.000001542 0.000002034 0.000000969 42 1 0.000001502 0.000001470 0.000000616 43 1 0.000000241 -0.000000606 -0.000000455 44 1 -0.000001885 -0.000000999 -0.000000276 45 1 -0.000001776 -0.000000679 -0.000000017 46 1 0.000002799 -0.000000355 -0.000000899 47 1 0.000002828 -0.000001892 -0.000001908 48 1 0.000002720 -0.000000836 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000037 Search for a local minimum. Step number 189 out of a maximum of 270 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 189 DE= -3.68D-11 DEPred=-7.40D-12 R= 4.98D+00 Trust test= 4.98D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.34666572D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 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-0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.190049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099842 6 7 0 2.101561 10.866821 5.939412 7 7 0 2.715601 12.471328 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815387 4.272242 11.916707 10 6 0 3.051858 11.684263 5.520924 11 6 0 1.469568 12.101883 4.227251 12 6 0 -0.145207 10.402450 5.142132 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097052 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089387 6.421232 10.051808 22 6 0 0.857906 5.858356 10.892275 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253836 5.357307 8.966499 25 6 0 1.297084 5.919444 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199054 9.328127 2.028194 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717454 5.999920 33 1 0 0.817806 12.487735 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985784 6.855648 10.483152 38 1 0 0.698132 5.838359 11.965390 39 1 0 3.166889 4.942126 8.552154 40 1 0 1.457172 5.942051 7.062401 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533520 10.963865 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972776 11.058200 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494567 6.482806 3.647959 47 1 0 -2.270150 6.489640 3.598487 48 1 0 -1.344983 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493761 2.823404 0.000000 6 N 5.907167 5.167367 6.061635 3.048716 1.349074 7 N 7.601604 5.285949 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620228 13.034811 8.925611 10.063300 10 C 7.189289 5.813296 5.928072 3.984778 2.080283 11 C 6.561146 3.982412 5.028209 3.741046 1.345160 12 C 4.052702 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246394 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892480 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665365 10.768232 6.001720 6.949229 22 C 6.075626 9.886379 11.546409 6.880396 7.850987 23 C 6.760272 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830228 5.534755 7.064555 25 C 4.973133 7.935805 8.914525 4.405283 6.053754 26 C 5.253764 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629768 32 H 7.980747 6.887600 6.546447 4.704043 3.122217 33 H 6.737320 3.365111 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674007 11.298844 6.505009 7.192811 38 H 6.777673 10.747556 12.586807 7.899414 8.690900 39 H 7.115919 9.693868 9.668483 5.729903 7.404607 40 H 4.910858 7.321508 7.922408 3.570907 5.580760 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113804 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736499 2.721302 2.045092 46 H 4.222538 4.647729 5.539692 2.600253 5.139531 47 H 3.519101 4.381246 6.627525 3.931325 5.937969 48 H 4.645658 3.477942 4.927411 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063869 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700646 6.391755 1.303979 8.880388 5.958214 17 C 5.980246 7.992138 2.304926 7.760409 7.300742 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133336 10.263323 6.471871 1.163200 8.976754 20 C 5.554456 7.784803 2.454832 5.389837 6.772979 21 C 6.440133 8.698768 3.724341 4.831487 7.622062 22 C 7.152779 9.406088 4.867705 3.508833 8.222289 23 C 7.085739 9.284321 5.075383 2.592364 8.052061 24 C 6.288178 8.430513 4.238762 3.509920 7.248392 25 C 5.472133 7.641857 2.858101 4.832864 6.568536 26 C 3.967339 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410077 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245076 6.664132 13.699680 6.073656 31 C 4.857159 4.749571 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967929 1.880402 8.087024 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843265 8.883925 3.348751 7.721523 8.153139 37 H 6.801969 9.024278 4.065719 5.637403 8.015097 38 H 7.972920 10.212812 5.828339 3.488893 9.013643 39 H 6.562267 8.578231 4.881151 3.491349 7.393105 40 H 5.092121 7.138235 2.510734 5.649224 6.155661 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004633 5.974123 8.264396 14.814769 6.922390 43 H 6.641727 5.939030 7.426099 14.617252 6.859179 44 H 3.260949 3.970291 4.054737 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568126 47 H 6.614492 7.835277 3.473845 10.542457 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890327 9.230017 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284058 6.321244 6.463219 6.130105 6.765056 22 C 9.153050 7.397241 7.524125 7.324426 7.873303 23 C 9.153327 7.595889 7.556896 7.515571 7.904607 24 C 8.280390 6.770130 6.534345 6.570258 6.832686 25 C 7.315918 5.579847 5.285417 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497784 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685369 5.840860 4.953359 5.698313 37 H 8.525728 6.466287 6.754294 6.299339 7.053586 38 H 9.985271 8.252211 8.484231 8.258635 8.859308 39 H 8.535093 7.239708 6.881959 7.045995 7.166435 40 H 6.780985 5.113727 4.579156 4.582310 4.737377 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322071 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746702 7.906513 7.008221 8.765022 7.076465 33 H 5.678326 7.567044 7.153442 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083677 4.955435 9.800543 6.064514 45 H 2.555789 3.869156 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533569 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969635 9.001892 8.952576 7.852909 6.652486 27 C 8.630672 9.525105 9.274489 8.063501 6.994396 28 C 10.016981 10.909592 10.633863 9.402277 8.360072 29 C 10.782015 11.775734 11.626897 10.449287 9.323773 30 C 10.267604 11.364496 11.379544 10.294638 9.076264 31 C 8.911614 10.034994 10.112534 9.078767 7.825619 32 H 7.833467 8.262533 7.985593 7.237057 6.752424 33 H 9.006923 9.962043 10.018096 9.125032 8.078436 34 H 5.034708 5.924442 5.771269 4.663894 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261353 5.278642 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312913 6.347467 42 H 11.860688 12.842012 12.663805 11.466464 10.364417 43 H 11.002195 12.151951 12.249963 11.210278 9.958389 44 H 7.010174 8.165089 8.485535 7.726581 6.498092 45 H 5.332082 6.430284 6.739187 6.041079 4.859703 46 H 6.416950 7.395894 7.258199 6.091579 4.864233 47 H 6.812177 7.961319 8.093341 7.110849 5.799144 48 H 7.819360 8.911868 8.890883 7.766394 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996522 7.068749 33 H 3.021516 3.488307 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273010 9.075956 10.449131 11.099910 10.460573 38 H 9.977476 10.544063 11.929450 12.766768 12.311219 39 H 8.079427 8.103791 9.386959 10.526629 10.514709 40 H 5.843054 6.072509 7.416229 8.426719 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492797 5.178799 5.218629 37 H 9.080948 8.294854 9.184137 5.563694 6.814661 38 H 10.967056 9.010669 10.799591 6.946748 8.936826 39 H 9.377420 7.290302 9.403242 4.963152 8.061238 40 H 7.075581 6.407609 7.500526 2.706087 5.604045 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639879 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747801 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735926 9.997385 7.251297 5.383618 42 H 11.086560 12.184448 13.837479 11.501703 9.447804 43 H 9.711802 11.111811 13.067870 11.482261 9.190508 44 H 5.969970 7.012805 8.966399 8.252771 6.073737 45 H 4.768270 5.425284 7.242657 6.626271 4.572221 46 H 5.815619 6.862956 8.427188 6.311187 3.969901 47 H 5.433517 7.013000 8.901681 7.516316 5.117762 48 H 6.732514 8.112567 9.909021 8.020434 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524348 6.457599 6.095055 4.759627 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950821748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406878759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3100 738. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 1474. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000324 -0.000003117 -0.000002007 2 9 -0.000000491 -0.000001487 -0.000000911 3 9 0.000002271 0.000002943 0.000001402 4 8 0.000000660 0.000000844 0.000000384 5 7 -0.000002050 0.000000754 0.000001004 6 7 -0.000002365 0.000001501 0.000001533 7 7 -0.000002884 0.000002356 0.000002182 8 7 0.000000372 -0.000000966 -0.000000669 9 7 0.000000033 0.000001689 0.000001142 10 6 -0.000002759 0.000002249 0.000002169 11 6 -0.000002479 0.000001149 0.000001321 12 6 -0.000001400 -0.000000292 0.000000117 13 6 0.000000074 -0.000000127 -0.000000104 14 6 0.000000851 -0.000001233 -0.000001050 15 6 0.000002362 -0.000001099 -0.000001288 16 6 0.000000452 -0.000001756 -0.000001145 17 6 -0.000000309 -0.000002767 -0.000001711 18 6 0.000000042 -0.000001558 -0.000001007 19 6 0.000000063 0.000001140 0.000000817 20 6 -0.000000053 -0.000000809 -0.000000626 21 6 -0.000000802 -0.000001319 -0.000000725 22 6 -0.000000912 -0.000000601 -0.000000209 23 6 0.000000042 0.000000451 0.000000315 24 6 0.000000748 0.000000975 0.000000356 25 6 0.000000672 0.000000351 0.000000015 26 6 0.000000628 0.000000266 0.000000042 27 6 0.000001228 0.000001443 0.000000696 28 6 0.000001553 0.000001862 0.000000829 29 6 0.000001257 0.000001119 0.000000451 30 6 0.000000511 -0.000000004 -0.000000096 31 6 0.000000232 -0.000000398 -0.000000358 32 1 -0.000003076 0.000003099 0.000002770 33 1 -0.000002285 0.000000844 0.000001095 34 1 0.000000544 0.000000497 0.000000135 35 1 0.000000411 -0.000001979 -0.000001381 36 1 -0.000000808 -0.000003381 -0.000002045 37 1 -0.000001416 -0.000002207 -0.000001089 38 1 -0.000001384 -0.000001031 -0.000000323 39 1 0.000001374 0.000001842 0.000000886 40 1 0.000001346 0.000000649 0.000000154 41 1 0.000001542 0.000002033 0.000000976 42 1 0.000001503 0.000001470 0.000000608 43 1 0.000000240 -0.000000602 -0.000000452 44 1 -0.000001854 -0.000001037 -0.000000185 45 1 -0.000001747 -0.000000686 -0.000000053 46 1 0.000002825 -0.000000348 -0.000000883 47 1 0.000002841 -0.000001884 -0.000001900 48 1 0.000002719 -0.000000838 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000034 Search for a local minimum. Step number 190 out of a maximum of 270 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 190 DE= 3.87D-11 DEPred=-7.19D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.12410663D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001617 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.692129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486243 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715610 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051864 11.684260 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374617 7.097056 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089401 6.421203 10.051807 22 6 0 0.857892 5.858328 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253850 5.357336 8.966504 25 6 0 1.297098 5.919472 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385400 10.606020 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999917 33 1 0 0.817817 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985810 6.855596 10.483150 38 1 0 0.698107 5.838309 11.965387 39 1 0 3.166914 4.942177 8.552160 40 1 0 1.457197 5.942100 7.062408 41 1 0 1.969912 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869081 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061644 3.048718 1.349074 7 N 7.601609 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063303 10 C 7.189294 5.813297 5.928079 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688937 5.977464 21 C 4.701046 8.665378 10.768242 6.001732 6.949253 22 C 6.075625 9.886391 11.546419 6.880407 7.851008 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830220 5.534748 7.064538 25 C 4.973135 7.935800 8.914515 4.405274 6.053735 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546457 4.704042 3.122217 33 H 6.737327 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674028 11.298862 6.505028 7.192852 38 H 6.777672 10.747572 12.586822 7.899430 8.690932 39 H 7.115921 9.693857 9.668466 5.729888 7.404576 40 H 4.910862 7.321495 7.922388 3.570884 5.580720 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113809 2.312377 6.121513 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377214 0.000000 9 N 9.063872 11.132918 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133339 10.263324 6.471872 1.163200 8.976755 20 C 5.554459 7.784806 2.454832 5.389838 6.772982 21 C 6.440159 8.698795 3.724343 4.831487 7.622089 22 C 7.152803 9.406112 4.867707 3.508834 8.222314 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288158 8.430489 4.238761 3.509921 7.248368 25 C 5.472111 7.641832 2.858099 4.832865 6.568510 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602550 28 C 5.365832 4.786299 6.515091 12.719896 5.417924 29 C 6.066673 5.267329 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512195 1.081578 33 H 3.231202 2.149868 6.099335 12.167843 3.146228 34 H 3.226171 4.967924 1.880403 8.087028 4.335209 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802012 9.024324 4.065724 5.637402 8.015144 38 H 7.972955 10.212850 5.828342 3.488893 9.013682 39 H 6.562230 8.578188 4.881148 3.491350 7.393060 40 H 5.092075 7.138186 2.510730 5.649224 6.155611 41 H 4.081897 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939033 7.426100 14.617256 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568125 47 H 6.614493 7.835274 3.473844 10.542457 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264088 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284082 6.321264 6.463231 6.130109 6.765053 22 C 9.153071 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556899 7.515573 7.904609 24 C 8.280370 6.770118 6.534339 6.570257 6.832691 25 C 7.315897 5.579833 5.285409 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497784 5.047840 4.346676 5.135767 5.140031 30 C 4.211041 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685375 5.840863 4.953359 5.698310 37 H 8.525771 6.466320 6.754314 6.299346 7.053581 38 H 9.985306 8.252236 8.484247 8.258639 8.859305 39 H 8.535056 7.239686 6.881946 7.045992 7.166442 40 H 6.780942 5.113698 4.579137 4.582306 4.737387 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424510 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765023 7.076467 33 H 5.678326 7.567051 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083682 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799409 4.170783 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001902 8.952579 7.852903 6.652478 27 C 8.630683 9.525115 9.274492 8.063493 6.994387 28 C 10.016992 10.909603 10.633865 9.402270 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267615 11.364507 11.379548 10.294632 9.076257 31 C 8.911626 10.035005 10.112537 9.078762 7.825612 32 H 7.833495 8.262559 7.985594 7.237030 6.752396 33 H 9.006947 9.962063 10.018098 9.125014 8.078417 34 H 5.034719 5.924453 5.771273 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347457 42 H 11.860700 12.842022 12.663808 11.466457 10.364409 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010191 8.165104 8.485537 7.726570 6.498079 45 H 5.332103 6.430301 6.739190 6.041065 4.859687 46 H 6.416948 7.395893 7.258202 6.091586 4.864240 47 H 6.812167 7.961311 8.093340 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208423 6.996529 7.068753 33 H 3.021510 3.488302 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273030 9.075975 10.449149 11.099930 10.460594 38 H 9.977492 10.544079 11.929466 12.766784 12.311235 39 H 8.079413 8.103776 9.386944 10.526614 10.514696 40 H 5.843036 6.072489 7.416209 8.426701 8.268101 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493331 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080968 8.294902 9.184178 5.563711 6.814668 38 H 10.967073 9.010711 10.799624 6.946762 8.936830 39 H 9.377407 7.290253 9.403208 4.963140 8.061234 40 H 7.075566 6.407556 7.500488 2.706064 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756101 4.611529 6.933902 6.070355 43 H 2.137623 7.874465 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325003 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303564 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997400 7.251280 5.383595 42 H 11.086561 12.184467 13.837495 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190494 44 H 5.969975 7.012836 8.966422 8.252750 6.073711 45 H 4.768277 5.425320 7.242682 6.626248 4.572189 46 H 5.815617 6.862952 8.427186 6.311197 3.969915 47 H 5.433510 7.012985 8.901669 7.516328 5.117778 48 H 6.732510 8.112565 9.909020 8.020441 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947985003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404042161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3454 126. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1312. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000104 -0.000003205 -0.000002014 2 9 -0.000000444 -0.000001541 -0.000000857 3 9 0.000002231 0.000002963 0.000001421 4 8 0.000000678 0.000000794 0.000000365 5 7 -0.000002165 0.000000716 0.000000889 6 7 -0.000002210 0.000001354 0.000001508 7 7 -0.000002907 0.000002153 0.000002176 8 7 0.000000543 -0.000000960 -0.000000812 9 7 -0.000000038 0.000001751 0.000001075 10 6 -0.000002809 0.000002495 0.000002183 11 6 -0.000002268 0.000001379 0.000001418 12 6 -0.000001532 -0.000000433 0.000000094 13 6 0.000000249 -0.000000097 -0.000000100 14 6 0.000000756 -0.000001328 -0.000000990 15 6 0.000002422 -0.000001056 -0.000001249 16 6 0.000000216 -0.000001576 -0.000001272 17 6 -0.000000521 -0.000002703 -0.000001716 18 6 -0.000000141 -0.000001523 -0.000000911 19 6 0.000000094 0.000001092 0.000000836 20 6 -0.000000011 -0.000000876 -0.000000487 21 6 -0.000000788 -0.000001295 -0.000000613 22 6 -0.000000732 -0.000000671 -0.000000264 23 6 -0.000000119 0.000000547 0.000000279 24 6 0.000000767 0.000000939 0.000000463 25 6 0.000000807 0.000000233 0.000000015 26 6 0.000000497 0.000000356 0.000000103 27 6 0.000001315 0.000001458 0.000000608 28 6 0.000001615 0.000001829 0.000000841 29 6 0.000001214 0.000001146 0.000000462 30 6 0.000000577 -0.000000017 -0.000000177 31 6 0.000000171 -0.000000377 -0.000000266 32 1 -0.000003113 0.000003093 0.000002750 33 1 -0.000002329 0.000000807 0.000001084 34 1 0.000000577 0.000000458 0.000000238 35 1 0.000000373 -0.000001961 -0.000001391 36 1 -0.000000728 -0.000003407 -0.000002060 37 1 -0.000001419 -0.000002148 -0.000001103 38 1 -0.000001371 -0.000001000 -0.000000347 39 1 0.000001346 0.000001821 0.000000889 40 1 0.000001321 0.000000653 0.000000066 41 1 0.000001541 0.000002032 0.000000974 42 1 0.000001501 0.000001468 0.000000619 43 1 0.000000242 -0.000000607 -0.000000452 44 1 -0.000001887 -0.000000993 -0.000000277 45 1 -0.000001773 -0.000000685 -0.000000001 46 1 0.000002805 -0.000000357 -0.000000897 47 1 0.000002830 -0.000001889 -0.000001907 48 1 0.000002721 -0.000000833 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000034 Search for a local minimum. Step number 191 out of a maximum of 270 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 191 DE= 2.73D-12 DEPred=-6.69D-12 R=-4.08D-01 Trust test=-4.08D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.84504894D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001432 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 -1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03922 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33853 -0.00000 0.00000 -0.00000 -0.00000 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00000 -0.00000 -1.81030 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.363772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021073 10.794846 2.824869 3 9 0 2.456005 9.486255 0.047738 4 8 0 1.048790 8.394539 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866822 5.939412 7 7 0 2.715601 12.471329 4.466384 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272241 11.916707 10 6 0 3.051859 11.684264 5.520922 11 6 0 1.469568 12.101883 4.227249 12 6 0 -0.145207 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374613 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295689 8.059297 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743803 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421228 10.051808 22 6 0 0.857905 5.858352 10.892275 23 6 0 2.035992 5.322357 10.351025 24 6 0 2.253838 5.357310 8.966499 25 6 0 1.297086 5.919447 8.134982 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385404 10.606025 0.126390 30 6 0 -0.757882 10.929726 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021019 11.717455 5.999918 33 1 0 0.817806 12.487735 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102793 8.976853 37 1 0 -0.985787 6.855642 10.483152 38 1 0 0.698129 5.838353 11.965390 39 1 0 3.166892 4.942131 8.552154 40 1 0 1.457175 5.942057 7.062402 41 1 0 1.969916 8.712425 2.474868 42 1 0 0.533519 10.963864 -0.886766 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494567 6.482806 3.647960 47 1 0 -2.270151 6.489640 3.598488 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493761 2.823405 0.000000 6 N 5.907169 5.167366 6.061635 3.048716 1.349074 7 N 7.601605 5.285948 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063301 10 C 7.189290 5.813296 5.928072 3.984778 2.080283 11 C 6.561146 3.982411 5.028209 3.741046 1.345160 12 C 4.052702 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066157 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665367 10.768233 6.001722 6.949233 22 C 6.075626 9.886381 11.546411 6.880397 7.850991 23 C 6.760273 10.151400 11.120799 6.682552 7.904203 24 C 6.290453 9.249934 9.830227 5.534754 7.064554 25 C 4.973133 7.935804 8.914524 4.405282 6.053753 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546447 4.704043 3.122217 33 H 6.737321 3.365109 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787048 37 H 4.427399 8.674010 11.298847 6.505011 7.192817 38 H 6.777673 10.747558 12.586809 7.899416 8.690905 39 H 7.115919 9.693866 9.668480 5.729901 7.404604 40 H 4.910859 7.321506 7.922406 3.570904 5.580755 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113804 2.312375 6.121510 3.364315 2.072953 45 H 3.469323 3.842016 6.736499 2.721302 2.045092 46 H 4.222538 4.647729 5.539691 2.600252 5.139531 47 H 3.519101 4.381247 6.627524 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830599 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992139 2.304926 7.760410 7.300743 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133338 10.263326 6.471872 1.163200 8.976757 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440138 8.698773 3.724341 4.831487 7.622067 22 C 7.152784 9.406093 4.867705 3.508833 8.222294 23 C 7.085741 9.284323 5.075383 2.592364 8.052063 24 C 6.288177 8.430512 4.238762 3.509920 7.248391 25 C 5.472132 7.641855 2.858101 4.832864 6.568534 26 C 3.967339 4.235142 4.396091 11.257934 4.550648 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245075 6.664132 13.699681 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150389 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167843 3.146228 34 H 3.226170 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090364 3.317868 10.925757 6.120402 36 H 6.843267 8.883927 3.348751 7.721524 8.153141 37 H 6.801975 9.024285 4.065720 5.637403 8.015104 38 H 7.972925 10.212818 5.828339 3.488893 9.013650 39 H 6.562264 8.578228 4.881150 3.491349 7.393101 40 H 5.092117 7.138230 2.510734 5.649224 6.155657 41 H 4.081890 4.318743 4.905997 10.595722 4.391000 42 H 7.004632 5.974122 8.264396 14.814770 6.922390 43 H 6.641726 5.939029 7.426099 14.617252 6.859178 44 H 3.260949 3.970292 4.054736 10.892420 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843785 2.960709 9.583032 6.568127 47 H 6.614493 7.835276 3.473845 10.542457 7.681383 48 H 6.030952 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611851 4.330136 4.227554 3.662337 4.346442 19 C 10.264088 8.881978 8.853047 8.890328 9.230017 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284062 6.321247 6.463220 6.130105 6.765055 22 C 9.153053 7.397243 7.524127 7.324427 7.873303 23 C 9.153329 7.595889 7.556897 7.515571 7.904607 24 C 8.280389 6.770128 6.534344 6.570257 6.832686 25 C 7.315917 5.579845 5.285416 5.210333 5.525034 26 C 3.187444 2.502641 1.520224 2.534738 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685369 5.840860 4.953359 5.698313 37 H 8.525734 6.466291 6.754297 6.299340 7.053585 38 H 9.985277 8.252215 8.484233 8.258635 8.859307 39 H 8.535090 7.239705 6.881957 7.045994 7.166435 40 H 6.780981 5.113724 4.579153 4.582310 4.737378 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497481 30 C 5.864280 8.200380 7.933934 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746703 7.906515 7.008222 8.765025 7.076467 33 H 5.678326 7.567044 7.153442 11.179734 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747128 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363224 5.083677 4.955435 9.800543 6.064514 45 H 2.555789 3.869157 3.483054 8.044731 4.413089 46 H 2.756332 4.799410 4.170783 8.520712 5.052544 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952577 7.852908 6.652485 27 C 8.630673 9.525106 9.274490 8.063500 6.994395 28 C 10.016983 10.909594 10.633863 9.402276 8.360071 29 C 10.782016 11.775735 11.626897 10.449286 9.323772 30 C 10.267605 11.364497 11.379545 10.294637 9.076263 31 C 8.911615 10.034995 10.112534 9.078766 7.825618 32 H 7.833473 8.262539 7.985596 7.237056 6.752423 33 H 9.006927 9.962046 10.018097 9.125030 8.078435 34 H 5.034709 5.924444 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939966 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179263 8.957402 8.575008 7.312912 6.347466 42 H 11.860690 12.842013 12.663805 11.466463 10.364416 43 H 11.002196 12.151953 12.249964 11.210278 9.958388 44 H 7.010176 8.165091 8.485535 7.726580 6.498090 45 H 5.332085 6.430286 6.739188 6.041077 4.859701 46 H 6.416949 7.395893 7.258199 6.091579 4.864233 47 H 6.812176 7.961318 8.093341 7.110850 5.799144 48 H 7.819360 8.911867 8.890883 7.766394 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996521 7.068748 33 H 3.021515 3.488307 3.856530 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273012 9.075958 10.449133 11.099913 10.460576 38 H 9.977478 10.544065 11.929452 12.766770 12.311221 39 H 8.079425 8.103789 9.386957 10.526627 10.514707 40 H 5.843052 6.072507 7.416226 8.426717 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330320 3.686168 4.787801 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827502 8.709909 8.492798 5.178799 5.218629 37 H 9.080951 8.294862 9.184142 5.563696 6.814662 38 H 10.967058 9.010677 10.799596 6.946749 8.936827 39 H 9.377418 7.290299 9.403239 4.963150 8.061238 40 H 7.075579 6.407604 7.500522 2.706084 5.604044 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070354 43 H 2.137623 7.874460 3.951329 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735928 9.997387 7.251294 5.383615 42 H 11.086560 12.184450 13.837481 11.501701 9.447802 43 H 9.711802 11.111814 13.067872 11.482259 9.190506 44 H 5.969970 7.012809 8.966402 8.252768 6.073734 45 H 4.768271 5.425289 7.242660 6.626268 4.572217 46 H 5.815619 6.862956 8.427188 6.311187 3.969902 47 H 5.433516 7.012998 8.901680 7.516317 5.117763 48 H 6.732514 8.112567 9.909020 8.020434 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457599 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950233906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406290922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000017 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3570 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3101 783. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000349 -0.000003108 -0.000002025 2 9 -0.000000473 -0.000001493 -0.000000917 3 9 0.000002271 0.000002943 0.000001399 4 8 0.000000650 0.000000845 0.000000383 5 7 -0.000002017 0.000000757 0.000001002 6 7 -0.000002393 0.000001517 0.000001489 7 7 -0.000002858 0.000002382 0.000002141 8 7 0.000000353 -0.000000968 -0.000000641 9 7 0.000000057 0.000001676 0.000001163 10 6 -0.000002770 0.000002214 0.000002224 11 6 -0.000002532 0.000001118 0.000001351 12 6 -0.000001389 -0.000000282 0.000000121 13 6 0.000000095 -0.000000102 -0.000000112 14 6 0.000000838 -0.000001243 -0.000001050 15 6 0.000002371 -0.000001101 -0.000001289 16 6 0.000000476 -0.000001766 -0.000001114 17 6 -0.000000298 -0.000002773 -0.000001710 18 6 0.000000076 -0.000001550 -0.000001067 19 6 -0.000000110 0.000001241 0.000000665 20 6 -0.000000048 -0.000000813 -0.000000626 21 6 -0.000000779 -0.000001333 -0.000000718 22 6 -0.000000791 -0.000000661 -0.000000241 23 6 0.000000070 0.000000437 0.000000345 24 6 0.000000735 0.000000972 0.000000475 25 6 0.000000692 0.000000336 0.000000040 26 6 0.000000625 0.000000274 0.000000032 27 6 0.000001211 0.000001448 0.000000708 28 6 0.000001569 0.000001848 0.000000838 29 6 0.000001248 0.000001125 0.000000444 30 6 0.000000506 -0.000000003 -0.000000093 31 6 0.000000234 -0.000000411 -0.000000328 32 1 -0.000003062 0.000003105 0.000002771 33 1 -0.000002282 0.000000844 0.000001092 34 1 0.000000544 0.000000496 0.000000140 35 1 0.000000409 -0.000001979 -0.000001383 36 1 -0.000000818 -0.000003387 -0.000002026 37 1 -0.000001434 -0.000002208 -0.000001089 38 1 -0.000001394 -0.000001035 -0.000000347 39 1 0.000001355 0.000001863 0.000000889 40 1 0.000001346 0.000000660 0.000000156 41 1 0.000001538 0.000002036 0.000000971 42 1 0.000001504 0.000001471 0.000000603 43 1 0.000000240 -0.000000600 -0.000000455 44 1 -0.000001848 -0.000001043 -0.000000187 45 1 -0.000001747 -0.000000681 -0.000000063 46 1 0.000002818 -0.000000345 -0.000000885 47 1 0.000002839 -0.000001886 -0.000001901 48 1 0.000002719 -0.000000838 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000041 Search for a local minimum. Step number 192 out of a maximum of 270 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 192 DE= 5.46D-12 DEPred=-5.36D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.65222026D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 -0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 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0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.215369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702274 2 9 0 -2.021071 10.794856 2.824871 3 9 0 2.455993 9.486236 0.047729 4 8 0 1.048789 8.394542 4.499217 5 7 0 1.085115 11.153081 5.099839 6 7 0 2.101566 10.866824 5.939413 7 7 0 2.715615 12.471317 4.466375 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815387 4.272243 11.916711 10 6 0 3.051868 11.684258 5.520919 11 6 0 1.469582 12.101876 4.227241 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387756 8.319440 4.369448 15 6 0 -1.374619 7.097059 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421190 10.051807 22 6 0 0.857885 5.858315 10.892274 23 6 0 2.035993 5.322359 10.351028 24 6 0 2.253857 5.357350 8.966506 25 6 0 1.297104 5.919486 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021028 11.717448 5.999916 33 1 0 0.817823 12.487726 3.456402 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102788 8.976852 37 1 0 -0.985823 6.855572 10.483149 38 1 0 0.698094 5.838285 11.965386 39 1 0 3.166926 4.942202 8.552164 40 1 0 1.457209 5.942124 7.062412 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533511 10.963852 -0.886773 43 1 0 -1.539962 11.550722 0.427230 44 1 0 -0.972770 11.058208 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494573 6.482812 3.647960 47 1 0 -2.270156 6.489648 3.598496 48 1 0 -1.344993 7.410126 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866806 5.493769 2.823403 0.000000 6 N 5.907174 5.167367 6.061649 3.048719 1.349074 7 N 7.601613 5.285949 5.338777 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034815 8.925616 10.063303 10 C 7.189297 5.813297 5.928084 3.984775 2.080283 11 C 6.561155 3.982411 5.028210 3.741038 1.345160 12 C 4.052710 3.007085 5.792980 2.422947 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744767 3.804663 5.649723 2.944306 5.024139 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868545 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505577 12.144594 7.892485 9.066158 20 C 3.980358 7.582255 9.429883 4.688938 5.977465 21 C 4.701045 8.665383 10.768247 6.001738 6.949264 22 C 6.075625 9.886395 11.546424 6.880412 7.851018 23 C 6.760274 10.151404 11.120802 6.682556 7.904206 24 C 6.290455 9.249927 9.830216 5.534744 7.064529 25 C 4.973136 7.935796 8.914511 4.405269 6.053725 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846447 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980753 6.887601 6.546463 4.704042 3.122217 33 H 6.737331 3.365109 4.828208 4.230244 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243008 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787059 37 H 4.427397 8.674037 11.298871 6.505038 7.192871 38 H 6.777671 10.747579 12.586830 7.899437 8.690947 39 H 7.115922 9.693851 9.668458 5.729881 7.404560 40 H 4.910864 7.321488 7.922378 3.570872 5.580700 41 H 6.562426 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113813 2.312376 6.121515 3.364315 2.072954 45 H 3.469332 3.842017 6.736501 2.721300 2.045092 46 H 4.222534 4.647729 5.539680 2.600253 5.139530 47 H 3.519092 4.381250 6.627517 3.931325 5.937969 48 H 4.645653 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063872 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838248 2.467565 10.020662 5.688423 15 C 5.702624 6.830596 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992148 2.304925 7.760410 7.300751 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133339 10.263323 6.471873 1.163200 8.976755 20 C 5.554460 7.784806 2.454832 5.389839 6.772983 21 C 6.440172 8.698807 3.724345 4.831487 7.622102 22 C 7.152813 9.406123 4.867708 3.508833 8.222325 23 C 7.085742 9.284322 5.075384 2.592364 8.052062 24 C 6.288147 8.430476 4.238760 3.509921 7.248355 25 C 5.472099 7.641819 2.858098 4.832865 6.568497 26 C 3.967346 4.235141 4.396091 11.257938 4.550652 27 C 4.298816 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719898 5.417927 29 C 6.066676 5.267331 7.187959 13.816415 6.113401 30 C 5.836938 5.245079 6.664133 13.699685 6.073662 31 C 4.857164 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149867 6.099334 12.167842 3.146228 34 H 3.226171 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843275 8.883938 3.348751 7.721526 8.153151 37 H 6.802033 9.024346 4.065727 5.637402 8.015166 38 H 7.972972 10.212868 5.828343 3.488893 9.013700 39 H 6.562211 8.578166 4.881147 3.491350 7.393037 40 H 5.092052 7.138162 2.510728 5.649224 6.155586 41 H 4.081902 4.318743 4.905996 10.595727 4.391007 42 H 7.004643 5.974129 8.264397 14.814774 6.922400 43 H 6.641732 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521959 4.199696 2.742489 9.135010 3.758379 46 H 5.586614 6.843778 2.960712 9.583038 6.568124 47 H 6.614494 7.835273 3.473844 10.542458 7.681382 48 H 6.030957 6.810602 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159683 4.731838 4.781987 3.914749 4.692565 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264087 8.881981 8.853051 8.890330 9.230020 20 C 7.309190 5.297186 5.226719 4.916641 5.465132 21 C 8.284094 6.321273 6.463236 6.130110 6.765052 22 C 9.153081 7.397265 7.524141 7.324431 7.873301 23 C 9.153329 7.595893 7.556900 7.515573 7.904610 24 C 8.280359 6.770112 6.534335 6.570256 6.832693 25 C 7.315886 5.579826 5.285405 5.210331 5.525041 26 C 3.187441 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047841 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562086 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819471 34 H 4.344881 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078767 5.685378 5.840864 4.953358 5.698308 37 H 8.525791 6.466335 6.754324 6.299349 7.053579 38 H 9.985322 8.252247 8.484254 8.258642 8.859303 39 H 8.535038 7.239674 6.881939 7.045990 7.166446 40 H 6.780921 5.113683 4.579127 4.582304 4.737392 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111662 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814729 4.228688 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980580 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878090 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409051 7.713495 32 H 6.746701 7.906521 7.008224 8.765021 7.076468 33 H 5.678327 7.567055 7.153448 11.179733 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544648 9.826015 44 H 3.363226 5.083686 4.955440 9.800545 6.064517 45 H 2.555791 3.869167 3.483060 8.044732 4.413093 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703540 4.533559 4.422007 9.434063 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525120 9.274493 8.063490 6.994383 28 C 10.016997 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626901 10.449277 9.323761 30 C 10.267621 11.364512 11.379549 10.294628 9.076253 31 C 8.911631 10.035009 10.112538 9.078758 7.825608 32 H 7.833508 8.262571 7.985593 7.237015 6.752381 33 H 9.006958 9.962073 10.018098 9.125004 8.078407 34 H 5.034725 5.924457 5.771274 4.663885 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278646 5.289686 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842027 12.663809 11.466454 10.364405 43 H 11.002212 12.151967 12.249968 11.210270 9.958378 44 H 7.010200 8.165111 8.485537 7.726564 6.498072 45 H 5.332112 6.430308 6.739190 6.041058 4.859679 46 H 6.416947 7.395892 7.258204 6.091590 4.864244 47 H 6.812163 7.961308 8.093341 7.110860 5.799155 48 H 7.819359 8.911868 8.890888 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208427 6.996532 7.068755 33 H 3.021508 3.488299 3.856524 3.849264 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273039 9.075984 10.449158 11.099939 10.460603 38 H 9.977500 10.544086 11.929474 12.766792 12.311243 39 H 8.079406 8.103768 9.386936 10.526607 10.514689 40 H 5.843027 6.072479 7.416200 8.426692 8.268093 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100333 4.723514 3.483237 0.000000 36 H 7.827506 8.709917 8.492811 5.178803 5.218628 37 H 9.080978 8.294924 9.184197 5.563720 6.814671 38 H 10.967080 9.010731 10.799639 6.946768 8.936833 39 H 9.377401 7.290227 9.403192 4.963133 8.061232 40 H 7.075557 6.407529 7.500468 2.706052 5.604038 41 H 3.371138 5.065897 4.067393 3.174847 4.530688 42 H 3.392059 7.756105 4.611528 6.933901 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639878 2.570029 45 H 4.094747 4.608418 3.796235 2.550676 3.053242 46 H 4.261331 7.302312 6.149639 2.621643 3.063677 47 H 4.435082 8.525005 6.747796 3.870362 2.518517 48 H 3.081858 7.766876 5.619697 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735953 9.997408 7.251272 5.383585 42 H 11.086561 12.184476 13.837503 11.501681 9.447778 43 H 9.711805 11.111841 13.067894 11.482242 9.190486 44 H 5.969978 7.012851 8.966432 8.252739 6.073698 45 H 4.768282 5.425336 7.242694 6.626236 4.572174 46 H 5.815616 6.862950 8.427184 6.311202 3.969921 47 H 5.433506 7.012978 8.901664 7.516334 5.117787 48 H 6.732508 8.112564 9.909019 8.020445 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504921 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947048862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403106077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2415 608. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000135 -0.000003203 -0.000002024 2 9 -0.000000463 -0.000001540 -0.000000851 3 9 0.000002226 0.000002970 0.000001421 4 8 0.000000650 0.000000792 0.000000356 5 7 -0.000002110 0.000000650 0.000000920 6 7 -0.000002254 0.000001363 0.000001428 7 7 -0.000002842 0.000002164 0.000002156 8 7 0.000000497 -0.000000963 -0.000000764 9 7 -0.000000063 0.000001770 0.000001052 10 6 -0.000002837 0.000002500 0.000002224 11 6 -0.000002305 0.000001394 0.000001474 12 6 -0.000001534 -0.000000451 0.000000117 13 6 0.000000300 -0.000000083 -0.000000110 14 6 0.000000732 -0.000001353 -0.000000993 15 6 0.000002444 -0.000001039 -0.000001238 16 6 0.000000305 -0.000001588 -0.000001246 17 6 -0.000000552 -0.000002711 -0.000001661 18 6 -0.000000079 -0.000001497 -0.000001040 19 6 0.000000250 0.000000994 0.000000972 20 6 -0.000000004 -0.000000905 -0.000000422 21 6 -0.000000827 -0.000001256 -0.000000684 22 6 -0.000000830 -0.000000623 -0.000000225 23 6 -0.000000150 0.000000566 0.000000261 24 6 0.000000777 0.000000947 0.000000320 25 6 0.000000750 0.000000251 -0.000000007 26 6 0.000000476 0.000000370 0.000000125 27 6 0.000001311 0.000001470 0.000000599 28 6 0.000001630 0.000001818 0.000000849 29 6 0.000001200 0.000001157 0.000000466 30 6 0.000000583 -0.000000019 -0.000000190 31 6 0.000000211 -0.000000395 -0.000000263 32 1 -0.000003113 0.000003099 0.000002740 33 1 -0.000002345 0.000000809 0.000001061 34 1 0.000000576 0.000000460 0.000000249 35 1 0.000000360 -0.000001961 -0.000001392 36 1 -0.000000717 -0.000003412 -0.000002061 37 1 -0.000001396 -0.000002138 -0.000001104 38 1 -0.000001358 -0.000000993 -0.000000312 39 1 0.000001364 0.000001793 0.000000892 40 1 0.000001315 0.000000642 0.000000082 41 1 0.000001544 0.000002033 0.000000973 42 1 0.000001501 0.000001469 0.000000620 43 1 0.000000243 -0.000000608 -0.000000456 44 1 -0.000001887 -0.000000986 -0.000000295 45 1 -0.000001779 -0.000000671 -0.000000007 46 1 0.000002793 -0.000000355 -0.000000900 47 1 0.000002823 -0.000001895 -0.000001910 48 1 0.000002720 -0.000000836 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000048 Search for a local minimum. Step number 193 out of a maximum of 270 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 193 DE= -3.00D-11 DEPred=-1.22D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.10938330D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.753027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980905 6.702271 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456007 9.486259 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153078 5.099842 6 7 0 2.101561 10.866820 5.939412 7 7 0 2.715599 12.471329 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272243 11.916707 10 6 0 3.051857 11.684263 5.520924 11 6 0 1.469567 12.101884 4.227252 12 6 0 -0.145208 10.402449 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518757 7.871972 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089385 6.421236 10.051808 22 6 0 0.857908 5.858360 10.892276 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253834 5.357303 8.966498 25 6 0 1.297082 5.919440 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343977 9.807279 0.734079 29 6 0 0.385405 10.606028 0.126391 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717454 5.999919 33 1 0 0.817805 12.487736 3.456417 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952908 4.122439 36 1 0 -2.739547 7.102791 8.976852 37 1 0 -0.985780 6.855656 10.483152 38 1 0 0.698136 5.838367 11.965391 39 1 0 3.166886 4.942119 8.552153 40 1 0 1.457168 5.942044 7.062400 41 1 0 1.969918 8.712426 2.474868 42 1 0 0.533520 10.963867 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 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6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184973 11.505572 12.144590 7.892480 9.066155 20 C 3.980358 7.582249 9.429882 4.688935 5.977459 21 C 4.701046 8.665363 10.768230 6.001718 6.949225 22 C 6.075626 9.886378 11.546408 6.880394 7.850984 23 C 6.760272 10.151399 11.120799 6.682552 7.904201 24 C 6.290453 9.249935 9.830229 5.534756 7.064557 25 C 4.973133 7.935806 8.914526 4.405284 6.053757 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887600 6.546445 4.704043 3.122217 33 H 6.737320 3.365111 4.828215 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264065 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674004 11.298841 6.505006 7.192805 38 H 6.777673 10.747553 12.586804 7.899412 8.690895 39 H 7.115919 9.693869 9.668485 5.729905 7.404612 40 H 4.910858 7.321510 7.922412 3.570910 5.580765 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113804 2.312374 6.121508 3.364315 2.072953 45 H 3.469322 3.842016 6.736498 2.721303 2.045092 46 H 4.222537 4.647729 5.539694 2.600253 5.139532 47 H 3.519102 4.381246 6.627526 3.931325 5.937970 48 H 4.645658 3.477942 4.927412 3.334113 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063869 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819728 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980246 7.992138 2.304926 7.760409 7.300742 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133335 10.263323 6.471872 1.163200 8.976754 20 C 5.554455 7.784803 2.454832 5.389838 6.772979 21 C 6.440129 8.698765 3.724340 4.831488 7.622058 22 C 7.152776 9.406085 4.867704 3.508834 8.222285 23 C 7.085738 9.284321 5.075383 2.592365 8.052061 24 C 6.288181 8.430516 4.238762 3.509920 7.248396 25 C 5.472137 7.641860 2.858102 4.832864 6.568540 26 C 3.967338 4.235142 4.396090 11.257933 4.550648 27 C 4.298803 4.257276 5.160078 11.410077 4.602544 28 C 5.365822 4.786296 6.515091 12.719892 5.417916 29 C 6.066664 5.267325 7.187959 13.816410 6.113391 30 C 5.836930 5.245075 6.664132 13.699680 6.073655 31 C 4.857158 4.749570 5.331942 12.486018 5.343216 32 H 2.100370 2.150388 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967930 1.880402 8.087024 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801962 9.024271 4.065718 5.637403 8.015090 38 H 7.972914 10.212806 5.828338 3.488893 9.013637 39 H 6.562272 8.578238 4.881151 3.491349 7.393111 40 H 5.092128 7.138242 2.510735 5.649224 6.155669 41 H 4.081887 4.318743 4.905997 10.595722 4.390998 42 H 7.004631 5.974122 8.264396 14.814769 6.922389 43 H 6.641726 5.939030 7.426099 14.617251 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758382 46 H 5.586611 6.843787 2.960709 9.583032 6.568127 47 H 6.614492 7.835277 3.473846 10.542459 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781983 3.914749 4.692570 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264086 8.881977 8.853046 8.890328 9.230017 20 C 7.309185 5.297180 5.226715 4.916640 5.465132 21 C 8.284054 6.321241 6.463217 6.130104 6.765056 22 C 9.153046 7.397238 7.524124 7.324426 7.873304 23 C 9.153327 7.595888 7.556896 7.515571 7.904607 24 C 8.280392 6.770131 6.534346 6.570258 6.832685 25 C 7.315922 5.579849 5.285418 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699156 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685369 5.840860 4.953359 5.698314 37 H 8.525721 6.466282 6.754291 6.299338 7.053586 38 H 9.985266 8.252207 8.484229 8.258634 8.859309 39 H 8.535098 7.239711 6.881961 7.045996 7.166434 40 H 6.780991 5.113731 4.579159 4.582311 4.737376 41 H 3.848327 3.800557 2.722160 3.875285 3.838668 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814728 4.228686 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980590 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717060 3.032468 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707140 27 C 4.869414 7.215875 6.518809 10.425979 7.312500 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045844 31 C 4.513290 6.828551 6.574298 11.409046 7.713490 32 H 6.746702 7.906513 7.008221 8.765022 7.076465 33 H 5.678326 7.567043 7.153441 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584667 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765879 4.026426 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570261 43 H 6.509120 8.763068 8.638178 13.544643 9.826011 44 H 3.363224 5.083677 4.955434 9.800542 6.064513 45 H 2.555789 3.869156 3.483052 8.044730 4.413087 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533569 4.422013 9.434064 5.597927 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969633 9.001890 8.952576 7.852910 6.652487 27 C 8.630670 9.525103 9.274489 8.063502 6.994398 28 C 10.016980 10.909591 10.633862 9.402278 8.360074 29 C 10.782013 11.775732 11.626897 10.449288 9.323774 30 C 10.267602 11.364494 11.379544 10.294639 9.076265 31 C 8.911612 10.034992 10.112533 9.078768 7.825620 32 H 7.833463 8.262530 7.985593 7.237061 6.752428 33 H 9.006920 9.962039 10.018095 9.125034 8.078439 34 H 5.034706 5.924441 5.771268 4.663895 3.474753 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149820 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179260 8.957399 8.575008 7.312914 6.347468 42 H 11.860686 12.842010 12.663805 11.466465 10.364418 43 H 11.002193 12.151949 12.249963 11.210279 9.958390 44 H 7.010171 8.165086 8.485534 7.726582 6.498094 45 H 5.332079 6.430281 6.739187 6.041080 4.859705 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812179 7.961321 8.093342 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996520 7.068747 33 H 3.021517 3.488308 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273007 9.075953 10.449128 11.099907 10.460570 38 H 9.977474 10.544060 11.929448 12.766765 12.311216 39 H 8.079429 8.103793 9.386962 10.526631 10.514711 40 H 5.843057 6.072513 7.416232 8.426722 8.268120 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330321 3.686170 4.787803 5.493337 5.259851 47 H 4.009940 4.749549 5.680974 6.004337 5.435866 48 H 2.665377 3.207380 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492796 5.178799 5.218630 37 H 9.080945 8.294847 9.184130 5.563691 6.814659 38 H 10.967054 9.010663 10.799586 6.946746 8.936825 39 H 9.377422 7.290309 9.403247 4.963154 8.061239 40 H 7.075584 6.407617 7.500532 2.706091 5.604046 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756091 4.611532 6.933903 6.070355 43 H 2.137623 7.874460 3.951331 6.553312 4.571485 44 H 2.793322 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550678 3.053243 46 H 4.261334 7.302314 6.149651 2.621642 3.063677 47 H 4.435081 8.525007 6.747801 3.870364 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325019 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963368 4.306760 0.000000 40 H 4.756561 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735923 9.997383 7.251299 5.383621 42 H 11.086560 12.184444 13.837476 11.501705 9.447807 43 H 9.711802 11.111808 13.067867 11.482263 9.190511 44 H 5.969970 7.012800 8.966395 8.252774 6.073741 45 H 4.768270 5.425278 7.242653 6.626274 4.572225 46 H 5.815619 6.862957 8.427189 6.311186 3.969900 47 H 5.433518 7.013003 8.901684 7.516315 5.117760 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190808 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950920263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406977250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000033 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000374 -0.000003101 -0.000001995 2 9 -0.000000508 -0.000001476 -0.000000906 3 9 0.000002287 0.000002937 0.000001396 4 8 0.000000654 0.000000840 0.000000419 5 7 -0.000002016 0.000000756 0.000001066 6 7 -0.000002432 0.000001554 0.000001504 7 7 -0.000002853 0.000002428 0.000002199 8 7 0.000000330 -0.000000953 -0.000000687 9 7 0.000000061 0.000001666 0.000001167 10 6 -0.000002726 0.000002177 0.000002169 11 6 -0.000002569 0.000001058 0.000001288 12 6 -0.000001349 -0.000000228 0.000000119 13 6 0.000000009 -0.000000152 -0.000000112 14 6 0.000000881 -0.000001185 -0.000001082 15 6 0.000002344 -0.000001108 -0.000001298 16 6 0.000000520 -0.000001804 -0.000001122 17 6 -0.000000303 -0.000002770 -0.000001700 18 6 0.000000080 -0.000001560 -0.000001036 19 6 -0.000000143 0.000001271 0.000000641 20 6 -0.000000047 -0.000000804 -0.000000647 21 6 -0.000000781 -0.000001343 -0.000000707 22 6 -0.000000807 -0.000000655 -0.000000240 23 6 0.000000122 0.000000405 0.000000345 24 6 0.000000739 0.000000967 0.000000515 25 6 0.000000680 0.000000360 0.000000031 26 6 0.000000652 0.000000246 0.000000021 27 6 0.000001196 0.000001443 0.000000723 28 6 0.000001533 0.000001874 0.000000827 29 6 0.000001271 0.000001111 0.000000448 30 6 0.000000490 0.000000001 -0.000000071 31 6 0.000000272 -0.000000420 -0.000000389 32 1 -0.000003064 0.000003102 0.000002777 33 1 -0.000002273 0.000000859 0.000001095 34 1 0.000000559 0.000000504 0.000000100 35 1 0.000000420 -0.000001986 -0.000001377 36 1 -0.000000831 -0.000003375 -0.000002038 37 1 -0.000001423 -0.000002214 -0.000001082 38 1 -0.000001388 -0.000001030 -0.000000345 39 1 0.000001351 0.000001857 0.000000888 40 1 0.000001350 0.000000646 0.000000160 41 1 0.000001541 0.000002035 0.000000974 42 1 0.000001505 0.000001471 0.000000604 43 1 0.000000238 -0.000000600 -0.000000451 44 1 -0.000001851 -0.000001050 -0.000000161 45 1 -0.000001744 -0.000000686 -0.000000077 46 1 0.000002833 -0.000000347 -0.000000881 47 1 0.000002846 -0.000001882 -0.000001898 48 1 0.000002720 -0.000000839 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003375 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000043 Search for a local minimum. Step number 194 out of a maximum of 270 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 194 DE= 3.68D-11 DEPred=-1.75D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.64029159D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.181849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455996 9.486241 0.047731 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715613 12.471319 4.466377 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051866 11.684258 5.520921 11 6 0 1.469579 12.101877 4.227243 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871979 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089404 6.421199 10.051807 22 6 0 0.857890 5.858323 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253853 5.357341 8.966504 25 6 0 1.297100 5.919478 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328122 2.028191 28 6 0 1.343969 9.807267 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021026 11.717448 5.999918 33 1 0 0.817820 12.487728 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102790 8.976852 37 1 0 -0.985814 6.855587 10.483150 38 1 0 0.698102 5.838301 11.965387 39 1 0 3.166919 4.942186 8.552162 40 1 0 1.457201 5.942109 7.062410 41 1 0 1.969910 8.712418 2.474864 42 1 0 0.533513 10.963855 -0.886771 43 1 0 -1.539962 11.550721 0.427230 44 1 0 -0.972771 11.058206 4.869081 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866807 5.493767 2.823403 0.000000 6 N 5.907172 5.167368 6.061646 3.048718 1.349074 7 N 7.601611 5.285949 5.338776 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925616 10.063302 10 C 7.189295 5.813297 5.928081 3.984775 2.080283 11 C 6.561153 3.982412 5.028210 3.741039 1.345160 12 C 4.052708 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804663 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892485 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701045 8.665380 10.768244 6.001734 6.949257 22 C 6.075625 9.886392 11.546421 6.880408 7.851011 23 C 6.760274 10.151404 11.120801 6.682556 7.904204 24 C 6.290455 9.249929 9.830218 5.534746 7.064534 25 C 4.973135 7.935799 8.914514 4.405272 6.053731 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546459 4.704042 3.122217 33 H 6.737329 3.365110 4.828209 4.230246 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787056 37 H 4.427397 8.674031 11.298865 6.505032 7.192858 38 H 6.777671 10.747575 12.586825 7.899432 8.690937 39 H 7.115921 9.693855 9.668463 5.729886 7.404569 40 H 4.910863 7.321492 7.922384 3.570879 5.580712 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113811 2.312377 6.121514 3.364315 2.072954 45 H 3.469330 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539683 2.600252 5.139530 47 H 3.519094 4.381250 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203699 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263322 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440163 8.698798 3.724344 4.831487 7.622093 22 C 7.152806 9.406115 4.867707 3.508834 8.222316 23 C 7.085741 9.284321 5.075384 2.592364 8.052061 24 C 6.288153 8.430483 4.238761 3.509921 7.248362 25 C 5.472106 7.641826 2.858099 4.832865 6.568504 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298814 4.257277 5.160077 11.410081 4.602551 28 C 5.365834 4.786300 6.515091 12.719897 5.417925 29 C 6.066674 5.267330 7.187959 13.816414 6.113400 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749572 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316526 9.512193 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883934 3.348751 7.721526 8.153147 37 H 6.802019 9.024331 4.065725 5.637402 8.015151 38 H 7.972961 10.212856 5.828342 3.488893 9.013688 39 H 6.562222 8.578179 4.881148 3.491350 7.393051 40 H 5.092066 7.138177 2.510729 5.649224 6.155601 41 H 4.081899 4.318742 4.905996 10.595726 4.391005 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939034 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030956 6.810602 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611854 4.330141 4.227557 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890330 9.230020 20 C 7.309188 5.297185 5.226718 4.916641 5.465132 21 C 8.284086 6.321267 6.463233 6.130109 6.765053 22 C 9.153074 7.397260 7.524138 7.324430 7.873302 23 C 9.153328 7.595892 7.556900 7.515573 7.904610 24 C 8.280365 6.770115 6.534337 6.570256 6.832692 25 C 7.315892 5.579830 5.285407 5.210332 5.525040 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140030 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344882 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953358 5.698309 37 H 8.525777 6.466325 6.754318 6.299347 7.053580 38 H 9.985311 8.252240 8.484249 8.258640 8.859304 39 H 8.535049 7.239681 6.881943 7.045992 7.166444 40 H 6.780934 5.113693 4.579133 4.582305 4.737389 41 H 3.848324 3.800559 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878648 5.049175 4.694441 5.099553 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206271 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765020 7.076466 33 H 5.678327 7.567053 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023866 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830652 10.570263 43 H 6.509122 8.763071 8.638182 13.544647 9.826015 44 H 3.363226 5.083684 4.955439 9.800545 6.064517 45 H 2.555790 3.869164 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422008 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952580 7.852901 6.652477 27 C 8.630685 9.525117 9.274492 8.063492 6.994385 28 C 10.016994 10.909605 10.633865 9.402268 8.360062 29 C 10.782028 11.775747 11.626900 10.449279 9.323763 30 C 10.267617 11.364509 11.379548 10.294630 9.076255 31 C 8.911628 10.035007 10.112537 9.078760 7.825611 32 H 7.833498 8.262562 7.985592 7.237023 6.752389 33 H 9.006950 9.962066 10.018097 9.125010 8.078413 34 H 5.034721 5.924454 5.771273 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312903 6.347455 42 H 11.860702 12.842024 12.663808 11.466456 10.364407 43 H 11.002209 12.151964 12.249967 11.210272 9.958381 44 H 7.010194 8.165106 8.485537 7.726567 6.498076 45 H 5.332106 6.430303 6.739190 6.041063 4.859684 46 H 6.416947 7.395893 7.258204 6.091588 4.864242 47 H 6.812166 7.961310 8.093341 7.110858 5.799153 48 H 7.819359 8.911868 8.890887 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426514 6.208425 6.996530 7.068755 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273033 9.075978 10.449153 11.099933 10.460597 38 H 9.977495 10.544081 11.929469 12.766787 12.311238 39 H 8.079411 8.103773 9.386941 10.526612 10.514694 40 H 5.843033 6.072485 7.416206 8.426698 8.268099 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686162 4.787794 5.493330 5.259846 47 H 4.009939 4.749544 5.680969 6.004334 5.435866 48 H 2.665377 3.207376 3.967858 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917599 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492808 5.178802 5.218628 37 H 9.080972 8.294909 9.184184 5.563714 6.814669 38 H 10.967075 9.010717 10.799629 6.946764 8.936831 39 H 9.377405 7.290242 9.403202 4.963137 8.061234 40 H 7.075563 6.407545 7.500480 2.706059 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756103 4.611529 6.933902 6.070355 43 H 2.137623 7.874467 3.951331 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149641 2.621643 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735947 9.997403 7.251277 5.383591 42 H 11.086561 12.184470 13.837498 11.501686 9.447783 43 H 9.711805 11.111835 13.067889 11.482246 9.190491 44 H 5.969976 7.012842 8.966426 8.252746 6.073706 45 H 4.768279 5.425326 7.242686 6.626243 4.572184 46 H 5.815617 6.862952 8.427185 6.311199 3.969918 47 H 5.433508 7.012983 8.901668 7.516331 5.117782 48 H 6.732510 8.112565 9.909020 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457592 6.095051 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947608611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403665797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000026 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2849 1481. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 1497. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000090 -0.000003207 -0.000002019 2 9 -0.000000450 -0.000001543 -0.000000850 3 9 0.000002229 0.000002965 0.000001423 4 8 0.000000681 0.000000794 0.000000359 5 7 -0.000002173 0.000000709 0.000000883 6 7 -0.000002189 0.000001326 0.000001507 7 7 -0.000002904 0.000002120 0.000002175 8 7 0.000000540 -0.000000951 -0.000000821 9 7 0.000000011 0.000001726 0.000001117 10 6 -0.000002823 0.000002540 0.000002180 11 6 -0.000002238 0.000001418 0.000001426 12 6 -0.000001551 -0.000000459 0.000000092 13 6 0.000000260 -0.000000101 -0.000000100 14 6 0.000000745 -0.000001339 -0.000000979 15 6 0.000002430 -0.000001050 -0.000001242 16 6 0.000000218 -0.000001567 -0.000001285 17 6 -0.000000540 -0.000002700 -0.000001709 18 6 -0.000000149 -0.000001520 -0.000000915 19 6 -0.000000114 0.000001209 0.000000653 20 6 -0.000000005 -0.000000885 -0.000000470 21 6 -0.000000784 -0.000001293 -0.000000572 22 6 -0.000000625 -0.000000716 -0.000000301 23 6 -0.000000037 0.000000501 0.000000359 24 6 0.000000758 0.000000926 0.000000573 25 6 0.000000845 0.000000206 0.000000012 26 6 0.000000486 0.000000363 0.000000121 27 6 0.000001330 0.000001460 0.000000595 28 6 0.000001614 0.000001830 0.000000842 29 6 0.000001213 0.000001147 0.000000464 30 6 0.000000583 -0.000000018 -0.000000187 31 6 0.000000173 -0.000000371 -0.000000268 32 1 -0.000003123 0.000003092 0.000002744 33 1 -0.000002334 0.000000803 0.000001086 34 1 0.000000575 0.000000456 0.000000247 35 1 0.000000368 -0.000001960 -0.000001391 36 1 -0.000000720 -0.000003410 -0.000002061 37 1 -0.000001424 -0.000002134 -0.000001108 38 1 -0.000001383 -0.000000982 -0.000000373 39 1 0.000001316 0.000001828 0.000000878 40 1 0.000001311 0.000000652 0.000000052 41 1 0.000001544 0.000002031 0.000000974 42 1 0.000001500 0.000001468 0.000000623 43 1 0.000000243 -0.000000609 -0.000000451 44 1 -0.000001890 -0.000000987 -0.000000287 45 1 -0.000001776 -0.000000686 0.000000008 46 1 0.000002801 -0.000000358 -0.000000899 47 1 0.000002829 -0.000001890 -0.000001908 48 1 0.000002721 -0.000000834 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000046 Search for a local minimum. Step number 195 out of a maximum of 270 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 195 DE= -3.37D-11 DEPred=-1.18D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.77882887D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00001 0.00001 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.171499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456008 9.486258 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085106 11.153079 5.099841 6 7 0 2.101561 10.866821 5.939411 7 7 0 2.715598 12.471330 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815387 4.272242 11.916707 10 6 0 3.051857 11.684264 5.520923 11 6 0 1.469566 12.101884 4.227251 12 6 0 -0.145208 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213986 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089385 6.421235 10.051808 22 6 0 0.857908 5.858359 10.892276 23 6 0 2.035992 5.322357 10.351024 24 6 0 2.253834 5.357303 8.966498 25 6 0 1.297082 5.919440 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343977 9.807278 0.734079 29 6 0 0.385405 10.606027 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717456 5.999918 33 1 0 0.817803 12.487737 3.456417 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243731 8.952908 4.122439 36 1 0 -2.739546 7.102792 8.976853 37 1 0 -0.985780 6.855655 10.483153 38 1 0 0.698136 5.838366 11.965391 39 1 0 3.166885 4.942118 8.552153 40 1 0 1.457168 5.942044 7.062400 41 1 0 1.969918 8.712426 2.474869 42 1 0 0.533521 10.963867 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489639 3.598486 48 1 0 -1.344981 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907168 5.167366 6.061632 3.048716 1.349074 7 N 7.601604 5.285948 5.338771 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620227 13.034810 8.925611 10.063300 10 C 7.189289 5.813296 5.928069 3.984778 2.080283 11 C 6.561145 3.982411 5.028209 3.741048 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985711 5.900265 2.441155 3.831199 15 C 3.744773 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284954 19 C 8.184973 11.505572 12.144590 7.892480 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701047 8.665364 10.768230 6.001718 6.949226 22 C 6.075626 9.886378 11.546408 6.880394 7.850985 23 C 6.760272 10.151399 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830229 5.534756 7.064558 25 C 4.973133 7.935806 8.914526 4.405284 6.053757 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887600 6.546444 4.704043 3.122217 33 H 6.737319 3.365110 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264065 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674004 11.298842 6.505006 7.192806 38 H 6.777673 10.747554 12.586804 7.899412 8.690896 39 H 7.115918 9.693869 9.668485 5.729905 7.404612 40 H 4.910858 7.321510 7.922411 3.570910 5.580766 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113803 2.312374 6.121508 3.364315 2.072953 45 H 3.469321 3.842016 6.736498 2.721303 2.045092 46 H 4.222538 4.647729 5.539694 2.600252 5.139532 47 H 3.519102 4.381246 6.627526 3.931325 5.937970 48 H 4.645659 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063870 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819730 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880387 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133337 10.263325 6.471871 1.163200 8.976756 20 C 5.554456 7.784804 2.454832 5.389837 6.772980 21 C 6.440131 8.698766 3.724340 4.831487 7.622060 22 C 7.152777 9.406086 4.867704 3.508833 8.222287 23 C 7.085739 9.284323 5.075383 2.592364 8.052063 24 C 6.288182 8.430518 4.238762 3.509920 7.248398 25 C 5.472138 7.641862 2.858102 4.832864 6.568541 26 C 3.967338 4.235142 4.396090 11.257932 4.550648 27 C 4.298803 4.257276 5.160078 11.410077 4.602543 28 C 5.365822 4.786296 6.515091 12.719892 5.417915 29 C 6.066664 5.267325 7.187959 13.816409 6.113390 30 C 5.836930 5.245074 6.664132 13.699680 6.073654 31 C 4.857158 4.749570 5.331942 12.486018 5.343216 32 H 2.100370 2.150388 6.316530 9.512196 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967930 1.880402 8.087024 4.335212 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801964 9.024273 4.065718 5.637403 8.015092 38 H 7.972916 10.212808 5.828338 3.488893 9.013639 39 H 6.562274 8.578239 4.881151 3.491349 7.393113 40 H 5.092128 7.138243 2.510735 5.649224 6.155670 41 H 4.081887 4.318743 4.905997 10.595721 4.390998 42 H 7.004630 5.974121 8.264397 14.814769 6.922388 43 H 6.641725 5.939029 7.426099 14.617251 6.859177 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758382 46 H 5.586612 6.843787 2.960708 9.583031 6.568127 47 H 6.614492 7.835277 3.473845 10.542457 7.681384 48 H 6.030951 6.810604 4.158686 11.273438 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159672 4.731828 4.781983 3.914749 4.692570 18 C 6.611850 4.330135 4.227553 3.662337 4.346442 19 C 10.264087 8.881977 8.853046 8.890327 9.230016 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284055 6.321242 6.463217 6.130104 6.765056 22 C 9.153047 7.397239 7.524124 7.324426 7.873304 23 C 9.153328 7.595888 7.556896 7.515571 7.904606 24 C 8.280394 6.770131 6.534346 6.570258 6.832685 25 C 7.315922 5.579849 5.285418 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699156 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092216 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525722 6.466282 6.754291 6.299338 7.053586 38 H 9.985267 8.252208 8.484229 8.258634 8.859308 39 H 8.535099 7.239711 6.881961 7.045995 7.166433 40 H 6.780992 5.113732 4.579159 4.582311 4.737376 41 H 3.848328 3.800557 2.722160 3.875285 3.838668 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814727 4.228686 45 H 3.310800 1.091172 2.181882 2.751039 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726896 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314697 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850557 6.217603 5.716910 10.206266 6.707140 27 C 4.869414 7.215875 6.518809 10.425978 7.312500 28 C 6.129794 8.516888 7.878089 11.758717 8.697225 29 C 6.577030 8.976718 8.525325 12.815132 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828551 6.574298 11.409046 7.713491 32 H 6.746703 7.906514 7.008222 8.765024 7.076467 33 H 5.678325 7.567043 7.153441 11.179733 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584666 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765879 4.026426 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570261 43 H 6.509120 8.763067 8.638178 13.544643 9.826011 44 H 3.363224 5.083676 4.955434 9.800542 6.064513 45 H 2.555789 3.869155 3.483052 8.044730 4.413088 46 H 2.756332 4.799411 4.170783 8.520711 5.052544 47 H 2.703543 4.533569 4.422013 9.434063 5.597927 48 H 3.435154 5.727332 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969633 9.001890 8.952576 7.852910 6.652487 27 C 8.630670 9.525104 9.274489 8.063502 6.994398 28 C 10.016980 10.909591 10.633862 9.402278 8.360074 29 C 10.782014 11.775732 11.626897 10.449288 9.323774 30 C 10.267602 11.364494 11.379544 10.294639 9.076265 31 C 8.911612 10.034992 10.112533 9.078768 7.825620 32 H 7.833465 8.262532 7.985595 7.237063 6.752430 33 H 9.006920 9.962040 10.018096 9.125035 8.078440 34 H 5.034706 5.924441 5.771268 4.663895 3.474753 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939967 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179260 8.957399 8.575008 7.312914 6.347468 42 H 11.860687 12.842010 12.663804 11.466465 10.364418 43 H 11.002193 12.151950 12.249963 11.210279 9.958390 44 H 7.010171 8.165087 8.485534 7.726583 6.498094 45 H 5.332079 6.430282 6.739187 6.041081 4.859705 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812179 7.961320 8.093341 7.110848 5.799143 48 H 7.819360 8.911867 8.890883 7.766393 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208412 6.996519 7.068747 33 H 3.021517 3.488309 3.856532 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273007 9.075953 10.449128 11.099908 10.460571 38 H 9.977474 10.544061 11.929448 12.766765 12.311217 39 H 8.079429 8.103793 9.386961 10.526631 10.514711 40 H 5.843057 6.072512 7.416231 8.426721 8.268120 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259851 47 H 4.009940 4.749549 5.680974 6.004338 5.435866 48 H 2.665378 3.207380 3.967863 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917607 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492796 5.178799 5.218630 37 H 9.080945 8.294849 9.184131 5.563691 6.814660 38 H 10.967054 9.010666 10.799587 6.946746 8.936825 39 H 9.377421 7.290311 9.403247 4.963154 8.061239 40 H 7.075583 6.407618 7.500533 2.706090 5.604046 41 H 3.371138 5.065885 4.067404 3.174849 4.530691 42 H 3.392059 7.756090 4.611531 6.933903 6.070355 43 H 2.137623 7.874459 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550678 3.053243 46 H 4.261334 7.302314 6.149651 2.621642 3.063677 47 H 4.435081 8.525007 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325019 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963367 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735924 9.997383 7.251299 5.383621 42 H 11.086560 12.184445 13.837476 11.501705 9.447806 43 H 9.711802 11.111809 13.067868 11.482263 9.190511 44 H 5.969969 7.012800 8.966395 8.252774 6.073741 45 H 4.768270 5.425279 7.242653 6.626274 4.572225 46 H 5.815619 6.862957 8.427189 6.311185 3.969899 47 H 5.433518 7.013002 8.901683 7.516314 5.117759 48 H 6.732514 8.112567 9.909021 8.020433 5.636337 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759626 4.398000 47 H 4.917466 6.927969 6.017024 4.916230 4.842946 48 H 3.562379 5.190808 4.589627 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9951008104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9407065090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000025 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000374 -0.000003098 -0.000002007 2 9 -0.000000494 -0.000001482 -0.000000914 3 9 0.000002285 0.000002939 0.000001394 4 8 0.000000654 0.000000845 0.000000406 5 7 -0.000002017 0.000000761 0.000001045 6 7 -0.000002423 0.000001545 0.000001490 7 7 -0.000002845 0.000002419 0.000002171 8 7 0.000000334 -0.000000959 -0.000000668 9 7 0.000000047 0.000001677 0.000001155 10 6 -0.000002746 0.000002184 0.000002199 11 6 -0.000002566 0.000001064 0.000001317 12 6 -0.000001361 -0.000000249 0.000000118 13 6 0.000000038 -0.000000117 -0.000000118 14 6 0.000000865 -0.000001209 -0.000001066 15 6 0.000002352 -0.000001109 -0.000001297 16 6 0.000000512 -0.000001802 -0.000001097 17 6 -0.000000289 -0.000002773 -0.000001713 18 6 0.000000086 -0.000001557 -0.000001051 19 6 -0.000000006 0.000001185 0.000000761 20 6 -0.000000052 -0.000000801 -0.000000652 21 6 -0.000000802 -0.000001328 -0.000000722 22 6 -0.000000889 -0.000000613 -0.000000214 23 6 0.000000088 0.000000425 0.000000331 24 6 0.000000736 0.000000978 0.000000395 25 6 0.000000671 0.000000361 0.000000014 26 6 0.000000645 0.000000251 0.000000021 27 6 0.000001194 0.000001445 0.000000725 28 6 0.000001543 0.000001865 0.000000836 29 6 0.000001263 0.000001115 0.000000445 30 6 0.000000494 -0.000000001 -0.000000076 31 6 0.000000263 -0.000000420 -0.000000363 32 1 -0.000003057 0.000003104 0.000002776 33 1 -0.000002277 0.000000857 0.000001093 34 1 0.000000551 0.000000499 0.000000116 35 1 0.000000417 -0.000001983 -0.000001380 36 1 -0.000000827 -0.000003378 -0.000002032 37 1 -0.000001419 -0.000002214 -0.000001087 38 1 -0.000001389 -0.000001033 -0.000000326 39 1 0.000001368 0.000001849 0.000000884 40 1 0.000001346 0.000000648 0.000000172 41 1 0.000001540 0.000002036 0.000000972 42 1 0.000001504 0.000001472 0.000000603 43 1 0.000000238 -0.000000599 -0.000000453 44 1 -0.000001848 -0.000001048 -0.000000167 45 1 -0.000001741 -0.000000685 -0.000000077 46 1 0.000002826 -0.000000346 -0.000000882 47 1 0.000002844 -0.000001884 -0.000001900 48 1 0.000002719 -0.000000840 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000041 Search for a local minimum. Step number 196 out of a maximum of 270 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 196 DE= 2.55D-11 DEPred=-1.17D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.30971106D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.064440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486241 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715612 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469578 12.101878 4.227243 12 6 0 -0.145204 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421200 10.051807 22 6 0 0.857891 5.858325 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357339 8.966504 25 6 0 1.297099 5.919476 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717449 5.999918 33 1 0 0.817819 12.487728 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122445 36 1 0 -2.739549 7.102790 8.976853 37 1 0 -0.985813 6.855591 10.483150 38 1 0 0.698104 5.838304 11.965387 39 1 0 3.166917 4.942183 8.552161 40 1 0 1.457200 5.942106 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972771 11.058206 4.869081 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493767 2.823403 0.000000 6 N 5.907172 5.167368 6.061645 3.048718 1.349074 7 N 7.601610 5.285949 5.338776 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928081 3.984775 2.080283 11 C 6.561152 3.982412 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804663 5.649725 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701045 8.665379 10.768243 6.001734 6.949255 22 C 6.075625 9.886392 11.546420 6.880408 7.851010 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064535 25 C 4.973135 7.935799 8.914514 4.405273 6.053732 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546459 4.704042 3.122217 33 H 6.737328 3.365110 4.828209 4.230246 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674030 11.298864 6.505031 7.192856 38 H 6.777671 10.747574 12.586824 7.899431 8.690935 39 H 7.115921 9.693856 9.668464 5.729887 7.404572 40 H 4.910863 7.321493 7.922386 3.570881 5.580715 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312377 6.121514 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539683 2.600253 5.139530 47 H 3.519094 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440162 8.698797 3.724344 4.831487 7.622091 22 C 7.152805 9.406114 4.867707 3.508833 8.222315 23 C 7.085741 9.284321 5.075384 2.592364 8.052061 24 C 6.288155 8.430485 4.238761 3.509921 7.248364 25 C 5.472107 7.641828 2.858099 4.832865 6.568506 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160077 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417925 29 C 6.066674 5.267330 7.187959 13.816414 6.113399 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883934 3.348751 7.721525 8.153147 37 H 6.802017 9.024329 4.065725 5.637402 8.015148 38 H 7.972959 10.212854 5.828342 3.488893 9.013685 39 H 6.562225 8.578182 4.881148 3.491350 7.393054 40 H 5.092070 7.138180 2.510729 5.649224 6.155605 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030956 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284084 6.321266 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280367 6.770116 6.534338 6.570256 6.832691 25 C 7.315894 5.579831 5.285408 5.210332 5.525040 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698309 37 H 8.525775 6.466323 6.754316 6.299347 7.053581 38 H 9.985309 8.252239 8.484248 8.258640 8.859304 39 H 8.535052 7.239683 6.881944 7.045992 7.166443 40 H 6.780937 5.113695 4.579135 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878648 5.049175 4.694441 5.099553 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765021 7.076466 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826015 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869164 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533561 4.422008 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001904 8.952580 7.852902 6.652477 27 C 8.630684 9.525116 9.274492 8.063492 6.994386 28 C 10.016993 10.909604 10.633865 9.402269 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323764 30 C 10.267617 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035006 10.112537 9.078761 7.825611 32 H 7.833497 8.262561 7.985592 7.237025 6.752391 33 H 9.006949 9.962065 10.018097 9.125011 8.078414 34 H 5.034721 5.924454 5.771273 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575010 7.312904 6.347456 42 H 11.860701 12.842023 12.663808 11.466456 10.364408 43 H 11.002208 12.151964 12.249967 11.210272 9.958381 44 H 7.010193 8.165105 8.485537 7.726568 6.498077 45 H 5.332105 6.430303 6.739190 6.041064 4.859685 46 H 6.416947 7.395893 7.258203 6.091587 4.864241 47 H 6.812166 7.961310 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273032 9.075977 10.449151 11.099932 10.460596 38 H 9.977494 10.544080 11.929468 12.766786 12.311237 39 H 8.079412 8.103774 9.386942 10.526612 10.514694 40 H 5.843034 6.072487 7.416207 8.426699 8.268100 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686162 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492807 5.178802 5.218628 37 H 9.080971 8.294906 9.184182 5.563713 6.814669 38 H 10.967074 9.010715 10.799627 6.946763 8.936831 39 H 9.377406 7.290246 9.403204 4.963138 8.061234 40 H 7.075564 6.407549 7.500483 2.706061 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756103 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735946 9.997402 7.251278 5.383593 42 H 11.086561 12.184469 13.837497 11.501687 9.447784 43 H 9.711805 11.111834 13.067888 11.482247 9.190492 44 H 5.969975 7.012840 8.966424 8.252748 6.073708 45 H 4.768278 5.425323 7.242685 6.626245 4.572186 46 H 5.815617 6.862952 8.427185 6.311198 3.969916 47 H 5.433509 7.012983 8.901668 7.516330 5.117781 48 H 6.732510 8.112565 9.909020 8.020442 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457592 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947854959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403912136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3085 753. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000143 -0.000003194 -0.000002021 2 9 -0.000000451 -0.000001541 -0.000000851 3 9 0.000002235 0.000002963 0.000001418 4 8 0.000000668 0.000000789 0.000000372 5 7 -0.000002130 0.000000703 0.000000910 6 7 -0.000002234 0.000001352 0.000001461 7 7 -0.000002868 0.000002165 0.000002150 8 7 0.000000494 -0.000000960 -0.000000762 9 7 -0.000000051 0.000001762 0.000001062 10 6 -0.000002825 0.000002495 0.000002220 11 6 -0.000002301 0.000001370 0.000001443 12 6 -0.000001530 -0.000000439 0.000000100 13 6 0.000000262 -0.000000093 -0.000000108 14 6 0.000000742 -0.000001331 -0.000000999 15 6 0.000002432 -0.000001046 -0.000001243 16 6 0.000000291 -0.000001593 -0.000001263 17 6 -0.000000509 -0.000002716 -0.000001682 18 6 -0.000000087 -0.000001515 -0.000000984 19 6 0.000000217 0.000001015 0.000000945 20 6 -0.000000016 -0.000000888 -0.000000458 21 6 -0.000000806 -0.000001271 -0.000000681 22 6 -0.000000825 -0.000000625 -0.000000227 23 6 -0.000000146 0.000000564 0.000000257 24 6 0.000000773 0.000000946 0.000000342 25 6 0.000000747 0.000000256 0.000000012 26 6 0.000000488 0.000000359 0.000000115 27 6 0.000001315 0.000001462 0.000000604 28 6 0.000001613 0.000001827 0.000000849 29 6 0.000001212 0.000001150 0.000000459 30 6 0.000000576 -0.000000017 -0.000000180 31 6 0.000000188 -0.000000385 -0.000000266 32 1 -0.000003112 0.000003098 0.000002743 33 1 -0.000002330 0.000000811 0.000001079 34 1 0.000000579 0.000000458 0.000000236 35 1 0.000000365 -0.000001960 -0.000001393 36 1 -0.000000726 -0.000003409 -0.000002062 37 1 -0.000001402 -0.000002147 -0.000001100 38 1 -0.000001359 -0.000001000 -0.000000321 39 1 0.000001365 0.000001802 0.000000894 40 1 0.000001323 0.000000645 0.000000081 41 1 0.000001543 0.000002032 0.000000972 42 1 0.000001501 0.000001469 0.000000620 43 1 0.000000242 -0.000000608 -0.000000453 44 1 -0.000001889 -0.000000991 -0.000000284 45 1 -0.000001777 -0.000000682 -0.000000004 46 1 0.000002800 -0.000000357 -0.000000898 47 1 0.000002826 -0.000001892 -0.000001908 48 1 0.000002720 -0.000000835 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000040 Search for a local minimum. Step number 197 out of a maximum of 270 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 197 DE= -2.05D-11 DEPred=-1.06D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.23815353D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002043 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.056563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021074 10.794844 2.824869 3 9 0 2.456007 9.486259 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085106 11.153078 5.099842 6 7 0 2.101561 10.866821 5.939412 7 7 0 2.715599 12.471330 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272242 11.916707 10 6 0 3.051857 11.684264 5.520924 11 6 0 1.469566 12.101884 4.227252 12 6 0 -0.145208 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319431 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518756 7.871972 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089385 6.421236 10.051808 22 6 0 0.857908 5.858360 10.892276 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253834 5.357303 8.966498 25 6 0 1.297082 5.919440 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343977 9.807278 0.734079 29 6 0 0.385405 10.606027 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717455 5.999920 33 1 0 0.817804 12.487736 3.456417 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243731 8.952908 4.122439 36 1 0 -2.739546 7.102793 8.976853 37 1 0 -0.985780 6.855656 10.483152 38 1 0 0.698136 5.838367 11.965391 39 1 0 3.166886 4.942118 8.552153 40 1 0 1.457168 5.942044 7.062400 41 1 0 1.969918 8.712426 2.474868 42 1 0 0.533521 10.963867 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281774 10.076399 6.174459 46 1 0 -0.494567 6.482805 3.647959 47 1 0 -2.270150 6.489639 3.598486 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907167 5.167367 6.061633 3.048716 1.349074 7 N 7.601603 5.285949 5.338771 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925611 10.063300 10 C 7.189289 5.813296 5.928070 3.984778 2.080283 11 C 6.561145 3.982412 5.028209 3.741047 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985711 5.900265 2.441154 3.831199 15 C 3.744773 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246394 17 C 1.715255 6.298879 9.522402 4.944300 5.868534 18 C 2.542001 6.308365 8.758312 4.030751 5.284953 19 C 8.184973 11.505573 12.144590 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665363 10.768230 6.001718 6.949226 22 C 6.075626 9.886378 11.546408 6.880394 7.850984 23 C 6.760272 10.151399 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830229 5.534756 7.064557 25 C 4.973133 7.935806 8.914526 4.405285 6.053757 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887600 6.546445 4.704043 3.122217 33 H 6.737319 3.365110 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264065 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787046 37 H 4.427399 8.674004 11.298842 6.505006 7.192805 38 H 6.777673 10.747554 12.586804 7.899412 8.690896 39 H 7.115919 9.693869 9.668485 5.729905 7.404612 40 H 4.910858 7.321510 7.922412 3.570911 5.580766 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113803 2.312375 6.121508 3.364315 2.072953 45 H 3.469321 3.842016 6.736498 2.721303 2.045092 46 H 4.222538 4.647729 5.539693 2.600252 5.139531 47 H 3.519102 4.381246 6.627526 3.931325 5.937970 48 H 4.645659 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063870 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819730 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980246 7.992137 2.304926 7.760409 7.300741 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133336 10.263324 6.471872 1.163200 8.976755 20 C 5.554455 7.784803 2.454832 5.389838 6.772979 21 C 6.440130 8.698765 3.724340 4.831488 7.622059 22 C 7.152776 9.406085 4.867704 3.508834 8.222286 23 C 7.085739 9.284322 5.075383 2.592365 8.052062 24 C 6.288181 8.430517 4.238762 3.509920 7.248397 25 C 5.472137 7.641861 2.858102 4.832864 6.568540 26 C 3.967339 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410077 4.602544 28 C 5.365823 4.786296 6.515091 12.719893 5.417916 29 C 6.066664 5.267325 7.187959 13.816410 6.113391 30 C 5.836930 5.245075 6.664132 13.699680 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316529 9.512195 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967930 1.880402 8.087024 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843265 8.883924 3.348751 7.721523 8.153139 37 H 6.801963 9.024271 4.065718 5.637403 8.015091 38 H 7.972915 10.212807 5.828338 3.488893 9.013638 39 H 6.562273 8.578238 4.881151 3.491349 7.393112 40 H 5.092128 7.138243 2.510735 5.649224 6.155669 41 H 4.081888 4.318743 4.905997 10.595722 4.390998 42 H 7.004631 5.974122 8.264397 14.814769 6.922389 43 H 6.641726 5.939029 7.426099 14.617252 6.859178 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586611 6.843786 2.960708 9.583032 6.568127 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159672 4.731828 4.781983 3.914749 4.692570 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264087 8.881977 8.853047 8.890328 9.230017 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284054 6.321241 6.463217 6.130104 6.765056 22 C 9.153047 7.397238 7.524124 7.324426 7.873304 23 C 9.153328 7.595888 7.556896 7.515571 7.904607 24 C 8.280393 6.770131 6.534346 6.570258 6.832685 25 C 7.315922 5.579849 5.285419 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078753 5.685368 5.840860 4.953359 5.698314 37 H 8.525722 6.466282 6.754291 6.299338 7.053586 38 H 9.985267 8.252208 8.484229 8.258634 8.859308 39 H 8.535099 7.239711 6.881961 7.045996 7.166434 40 H 6.780992 5.113732 4.579159 4.582311 4.737376 41 H 3.848327 3.800557 2.722160 3.875285 3.838668 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717060 3.032468 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850557 6.217602 5.716910 10.206267 6.707140 27 C 4.869414 7.215875 6.518809 10.425979 7.312500 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828551 6.574298 11.409046 7.713491 32 H 6.746702 7.906513 7.008221 8.765023 7.076465 33 H 5.678326 7.567043 7.153441 11.179733 8.001357 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747129 2.727837 4.584667 2.162944 38 H 6.862836 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765879 4.026426 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570261 43 H 6.509120 8.763067 8.638178 13.544643 9.826011 44 H 3.363224 5.083676 4.955434 9.800543 6.064513 45 H 2.555789 3.869155 3.483052 8.044730 4.413088 46 H 2.756332 4.799411 4.170783 8.520712 5.052544 47 H 2.703543 4.533569 4.422013 9.434063 5.597927 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969633 9.001890 8.952576 7.852910 6.652487 27 C 8.630670 9.525104 9.274489 8.063502 6.994398 28 C 10.016980 10.909591 10.633862 9.402278 8.360074 29 C 10.782013 11.775733 11.626897 10.449288 9.323774 30 C 10.267602 11.364494 11.379544 10.294639 9.076265 31 C 8.911612 10.034992 10.112533 9.078768 7.825620 32 H 7.833464 8.262530 7.985594 7.237062 6.752429 33 H 9.006920 9.962040 10.018096 9.125035 8.078440 34 H 5.034706 5.924441 5.771269 4.663895 3.474753 35 H 6.797646 8.063937 8.384045 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179260 8.957399 8.575008 7.312914 6.347468 42 H 11.860687 12.842010 12.663805 11.466465 10.364418 43 H 11.002193 12.151950 12.249963 11.210279 9.958390 44 H 7.010171 8.165087 8.485534 7.726583 6.498094 45 H 5.332079 6.430281 6.739187 6.041081 4.859706 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812179 7.961321 8.093341 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996520 7.068747 33 H 3.021516 3.488308 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197708 37 H 8.273007 9.075953 10.449128 11.099907 10.460570 38 H 9.977474 10.544061 11.929448 12.766766 12.311217 39 H 8.079429 8.103793 9.386962 10.526631 10.514711 40 H 5.843057 6.072513 7.416232 8.426722 8.268120 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259851 47 H 4.009940 4.749549 5.680974 6.004338 5.435866 48 H 2.665378 3.207380 3.967863 4.285573 3.888870 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709906 8.492796 5.178799 5.218629 37 H 9.080945 8.294847 9.184131 5.563691 6.814659 38 H 10.967054 9.010664 10.799587 6.946746 8.936825 39 H 9.377422 7.290310 9.403247 4.963154 8.061239 40 H 7.075584 6.407617 7.500532 2.706091 5.604046 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756091 4.611531 6.933903 6.070355 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149651 2.621642 3.063677 47 H 4.435081 8.525006 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325018 0.000000 38 H 4.727345 2.463226 0.000000 39 H 6.303556 4.963368 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735923 9.997383 7.251299 5.383621 42 H 11.086560 12.184445 13.837476 11.501706 9.447807 43 H 9.711801 11.111808 13.067868 11.482263 9.190511 44 H 5.969969 7.012800 8.966395 8.252774 6.073741 45 H 4.768269 5.425279 7.242653 6.626274 4.572226 46 H 5.815619 6.862957 8.427189 6.311186 3.969899 47 H 5.433518 7.013002 8.901683 7.516315 5.117759 48 H 6.732515 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759627 4.397999 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190808 4.589627 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950875455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406932443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000025 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 987. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 987. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1325 705. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000344 -0.000003108 -0.000002004 2 9 -0.000000492 -0.000001484 -0.000000913 3 9 0.000002279 0.000002940 0.000001399 4 8 0.000000657 0.000000845 0.000000401 5 7 -0.000002033 0.000000762 0.000001024 6 7 -0.000002394 0.000001527 0.000001517 7 7 -0.000002871 0.000002390 0.000002174 8 7 0.000000353 -0.000000958 -0.000000687 9 7 0.000000054 0.000001674 0.000001161 10 6 -0.000002747 0.000002207 0.000002185 11 6 -0.000002528 0.000001103 0.000001313 12 6 -0.000001373 -0.000000264 0.000000116 13 6 0.000000048 -0.000000127 -0.000000110 14 6 0.000000859 -0.000001215 -0.000001060 15 6 0.000002353 -0.000001107 -0.000001295 16 6 0.000000479 -0.000001777 -0.000001134 17 6 -0.000000307 -0.000002769 -0.000001708 18 6 0.000000053 -0.000001555 -0.000001022 19 6 -0.000000114 0.000001249 0.000000663 20 6 -0.000000047 -0.000000807 -0.000000640 21 6 -0.000000773 -0.000001342 -0.000000697 22 6 -0.000000794 -0.000000659 -0.000000242 23 6 0.000000077 0.000000432 0.000000331 24 6 0.000000739 0.000000966 0.000000503 25 6 0.000000697 0.000000342 0.000000039 26 6 0.000000641 0.000000258 0.000000027 27 6 0.000001207 0.000001444 0.000000714 28 6 0.000001548 0.000001864 0.000000829 29 6 0.000001261 0.000001116 0.000000448 30 6 0.000000499 -0.000000002 -0.000000083 31 6 0.000000248 -0.000000410 -0.000000363 32 1 -0.000003066 0.000003102 0.000002775 33 1 -0.000002278 0.000000851 0.000001097 34 1 0.000000551 0.000000499 0.000000120 35 1 0.000000417 -0.000001984 -0.000001379 36 1 -0.000000822 -0.000003379 -0.000002036 37 1 -0.000001428 -0.000002207 -0.000001084 38 1 -0.000001388 -0.000001030 -0.000000349 39 1 0.000001351 0.000001857 0.000000889 40 1 0.000001348 0.000000650 0.000000150 41 1 0.000001541 0.000002035 0.000000974 42 1 0.000001505 0.000001471 0.000000605 43 1 0.000000239 -0.000000601 -0.000000452 44 1 -0.000001849 -0.000001045 -0.000000173 45 1 -0.000001744 -0.000000686 -0.000000066 46 1 0.000002827 -0.000000347 -0.000000883 47 1 0.000002844 -0.000001883 -0.000001900 48 1 0.000002719 -0.000000838 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000037 Search for a local minimum. Step number 198 out of a maximum of 270 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 198 DE= -3.00D-11 DEPred=-1.06D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.91590461D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 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3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.655040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684260 5.520921 11 6 0 1.469577 12.101878 4.227243 12 6 0 -0.145204 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857891 5.858326 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297099 5.919474 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985811 6.855593 10.483150 38 1 0 0.698105 5.838306 11.965387 39 1 0 3.166915 4.942179 8.552161 40 1 0 1.457198 5.942103 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058206 4.869081 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925616 10.063303 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804663 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701046 8.665379 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064537 25 C 4.973135 7.935799 8.914515 4.405273 6.053734 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674029 11.298863 6.505030 7.192854 38 H 6.777672 10.747573 12.586823 7.899431 8.690934 39 H 7.115921 9.693857 9.668465 5.729888 7.404574 40 H 4.910862 7.321494 7.922387 3.570882 5.580718 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312377 6.121514 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377214 0.000000 9 N 9.063872 11.132918 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133339 10.263324 6.471873 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389839 6.772982 21 C 6.440161 8.698796 3.724343 4.831487 7.622090 22 C 7.152804 9.406113 4.867707 3.508834 8.222315 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288156 8.430487 4.238761 3.509921 7.248366 25 C 5.472109 7.641830 2.858099 4.832865 6.568508 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816414 6.113399 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512195 1.081578 33 H 3.231202 2.149868 6.099335 12.167843 3.146228 34 H 3.226171 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802014 9.024326 4.065725 5.637402 8.015146 38 H 7.972957 10.212852 5.828342 3.488893 9.013684 39 H 6.562228 8.578186 4.881148 3.491350 7.393058 40 H 5.092073 7.138184 2.510730 5.649224 6.155608 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617256 6.859182 44 H 3.260948 3.970293 4.054737 10.892422 4.124868 45 H 2.521960 4.199696 2.742489 9.135011 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542457 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264088 8.881980 8.853050 8.890329 9.230019 20 C 7.309189 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280369 6.770117 6.534338 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698310 37 H 8.525773 6.466322 6.754315 6.299346 7.053581 38 H 9.985308 8.252237 8.484248 8.258640 8.859304 39 H 8.535054 7.239685 6.881945 7.045992 7.166442 40 H 6.780940 5.113696 4.579136 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567051 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655017 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826015 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483058 8.044733 4.413092 46 H 2.756332 4.799409 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952580 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775746 11.626900 10.449280 9.323765 30 C 10.267616 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825612 32 H 7.833496 8.262560 7.985593 7.237028 6.752394 33 H 9.006948 9.962064 10.018098 9.125013 8.078416 34 H 5.034720 5.924453 5.771273 4.663888 3.474743 35 H 6.797651 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575010 7.312905 6.347456 42 H 11.860700 12.842023 12.663808 11.466457 10.364408 43 H 11.002208 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165105 8.485537 7.726569 6.498078 45 H 5.332104 6.430302 6.739190 6.041065 4.859686 46 H 6.416947 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961310 8.093340 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273031 9.075976 10.449150 11.099931 10.460595 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386943 10.526614 10.514695 40 H 5.843035 6.072488 7.416208 8.426700 8.268101 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080970 8.294904 9.184180 5.563712 6.814668 38 H 10.967074 9.010713 10.799626 6.946763 8.936831 39 H 9.377407 7.290250 9.403207 4.963139 8.061234 40 H 7.075565 6.407553 7.500486 2.706062 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251279 5.383594 42 H 11.086561 12.184468 13.837496 11.501688 9.447785 43 H 9.711804 11.111833 13.067888 11.482248 9.190493 44 H 5.969975 7.012838 8.966423 8.252749 6.073710 45 H 4.768278 5.425322 7.242684 6.626246 4.572188 46 H 5.815617 6.862952 8.427185 6.311198 3.969915 47 H 5.433509 7.012984 8.901669 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947810355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403867525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000024 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3229 379. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3335 926. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000099 -0.000003206 -0.000002017 2 9 -0.000000447 -0.000001543 -0.000000853 3 9 0.000002229 0.000002964 0.000001423 4 8 0.000000678 0.000000792 0.000000360 5 7 -0.000002178 0.000000712 0.000000885 6 7 -0.000002191 0.000001335 0.000001509 7 7 -0.000002906 0.000002133 0.000002177 8 7 0.000000544 -0.000000956 -0.000000814 9 7 0.000000006 0.000001727 0.000001113 10 6 -0.000002821 0.000002523 0.000002179 11 6 -0.000002239 0.000001403 0.000001424 12 6 -0.000001547 -0.000000454 0.000000095 13 6 0.000000261 -0.000000097 -0.000000099 14 6 0.000000748 -0.000001337 -0.000000984 15 6 0.000002429 -0.000001049 -0.000001244 16 6 0.000000219 -0.000001571 -0.000001277 17 6 -0.000000537 -0.000002701 -0.000001709 18 6 -0.000000142 -0.000001521 -0.000000921 19 6 -0.000000089 0.000001196 0.000000674 20 6 -0.000000005 -0.000000883 -0.000000471 21 6 -0.000000790 -0.000001293 -0.000000586 22 6 -0.000000644 -0.000000709 -0.000000293 23 6 -0.000000041 0.000000503 0.000000354 24 6 0.000000762 0.000000929 0.000000553 25 6 0.000000834 0.000000215 0.000000010 26 6 0.000000488 0.000000360 0.000000115 27 6 0.000001326 0.000001459 0.000000597 28 6 0.000001615 0.000001830 0.000000841 29 6 0.000001212 0.000001147 0.000000464 30 6 0.000000583 -0.000000019 -0.000000185 31 6 0.000000169 -0.000000372 -0.000000266 32 1 -0.000003120 0.000003092 0.000002745 33 1 -0.000002334 0.000000805 0.000001083 34 1 0.000000575 0.000000457 0.000000244 35 1 0.000000369 -0.000001959 -0.000001392 36 1 -0.000000722 -0.000003409 -0.000002060 37 1 -0.000001422 -0.000002139 -0.000001109 38 1 -0.000001383 -0.000000987 -0.000000367 39 1 0.000001322 0.000001829 0.000000880 40 1 0.000001313 0.000000655 0.000000058 41 1 0.000001543 0.000002031 0.000000975 42 1 0.000001500 0.000001468 0.000000622 43 1 0.000000243 -0.000000608 -0.000000452 44 1 -0.000001890 -0.000000988 -0.000000284 45 1 -0.000001774 -0.000000684 0.000000005 46 1 0.000002802 -0.000000357 -0.000000898 47 1 0.000002828 -0.000001890 -0.000001908 48 1 0.000002721 -0.000000834 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 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 0.000000041 Search for a local minimum. Step number 199 out of a maximum of 270 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 199 DE= 3.14D-11 DEPred=-9.66D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.83520371D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.515556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486257 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101561 10.866822 5.939411 7 7 0 2.715599 12.471330 4.466385 8 7 0 -0.528668 7.361634 6.475024 9 7 0 3.815387 4.272241 11.916707 10 6 0 3.051857 11.684264 5.520923 11 6 0 1.469566 12.101884 4.227251 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743803 11.213986 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089386 6.421233 10.051808 22 6 0 0.857907 5.858357 10.892275 23 6 0 2.035992 5.322357 10.351024 24 6 0 2.253835 5.357305 8.966498 25 6 0 1.297083 5.919442 8.134981 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328127 2.028195 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385405 10.606026 0.126391 30 6 0 -0.757881 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717456 5.999918 33 1 0 0.817804 12.487736 3.456416 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122439 36 1 0 -2.739546 7.102793 8.976853 37 1 0 -0.985782 6.855651 10.483153 38 1 0 0.698134 5.838362 11.965390 39 1 0 3.166887 4.942122 8.552153 40 1 0 1.457170 5.942048 7.062401 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869079 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494567 6.482806 3.647959 47 1 0 -2.270150 6.489639 3.598487 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493760 2.823405 0.000000 6 N 5.907168 5.167366 6.061633 3.048716 1.349074 7 N 7.601603 5.285948 5.338771 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034810 8.925611 10.063301 10 C 7.189289 5.813296 5.928070 3.984778 2.080283 11 C 6.561145 3.982411 5.028209 3.741047 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016824 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744773 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198737 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892480 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665365 10.768231 6.001719 6.949229 22 C 6.075626 9.886379 11.546409 6.880395 7.850987 23 C 6.760272 10.151400 11.120799 6.682552 7.904203 24 C 6.290453 9.249935 9.830228 5.534755 7.064557 25 C 4.973133 7.935805 8.914526 4.405284 6.053756 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575814 29 C 7.846446 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887599 6.546445 4.704043 3.122217 33 H 6.737319 3.365109 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674006 11.298843 6.505008 7.192809 38 H 6.777673 10.747555 12.586806 7.899413 8.690899 39 H 7.115919 9.693868 9.668484 5.729904 7.404610 40 H 4.910858 7.321509 7.922410 3.570908 5.580763 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113803 2.312375 6.121509 3.364315 2.072953 45 H 3.469321 3.842016 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539693 2.600252 5.139531 47 H 3.519102 4.381246 6.627525 3.931325 5.937970 48 H 4.645659 3.477943 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133338 10.263326 6.471871 1.163200 8.976757 20 C 5.554457 7.784805 2.454832 5.389837 6.772981 21 C 6.440133 8.698768 3.724340 4.831487 7.622062 22 C 7.152780 9.406089 4.867704 3.508833 8.222289 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288181 8.430516 4.238762 3.509920 7.248396 25 C 5.472136 7.641860 2.858101 4.832864 6.568539 26 C 3.967339 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410077 4.602544 28 C 5.365823 4.786296 6.515091 12.719892 5.417916 29 C 6.066664 5.267325 7.187959 13.816410 6.113391 30 C 5.836930 5.245074 6.664132 13.699680 6.073655 31 C 4.857158 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967930 1.880402 8.087024 4.335212 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883925 3.348751 7.721523 8.153140 37 H 6.801968 9.024277 4.065719 5.637403 8.015096 38 H 7.972919 10.212811 5.828338 3.488893 9.013643 39 H 6.562271 8.578236 4.881151 3.491349 7.393110 40 H 5.092125 7.138240 2.510735 5.649224 6.155666 41 H 4.081888 4.318743 4.905997 10.595722 4.390998 42 H 7.004631 5.974122 8.264397 14.814769 6.922388 43 H 6.641726 5.939029 7.426099 14.617252 6.859177 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960708 9.583031 6.568127 47 H 6.614493 7.835277 3.473845 10.542457 7.681383 48 H 6.030951 6.810604 4.158686 11.273438 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781983 3.914749 4.692570 18 C 6.611850 4.330136 4.227553 3.662337 4.346442 19 C 10.264088 8.881977 8.853047 8.890327 9.230016 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284057 6.321243 6.463218 6.130105 6.765056 22 C 9.153050 7.397240 7.524125 7.324426 7.873303 23 C 9.153329 7.595889 7.556896 7.515571 7.904606 24 C 8.280392 6.770131 6.534345 6.570258 6.832685 25 C 7.315921 5.579848 5.285418 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803423 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525726 6.466285 6.754293 6.299339 7.053586 38 H 9.985270 8.252210 8.484230 8.258634 8.859308 39 H 8.535096 7.239709 6.881960 7.045995 7.166434 40 H 6.780989 5.113729 4.579157 4.582311 4.737376 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091172 2.181882 2.751039 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032468 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850557 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828551 6.574298 11.409046 7.713491 32 H 6.746703 7.906514 7.008222 8.765025 7.076467 33 H 5.678325 7.567043 7.153442 11.179733 8.001358 34 H 2.419864 4.139243 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747129 2.727837 4.584666 2.162944 38 H 6.862837 5.078320 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631278 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763067 8.638178 13.544643 9.826012 44 H 3.363224 5.083676 4.955434 9.800543 6.064513 45 H 2.555789 3.869155 3.483053 8.044730 4.413088 46 H 2.756332 4.799411 4.170783 8.520711 5.052544 47 H 2.703543 4.533569 4.422013 9.434062 5.597926 48 H 3.435154 5.727332 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969634 9.001891 8.952576 7.852909 6.652486 27 C 8.630671 9.525104 9.274489 8.063501 6.994397 28 C 10.016981 10.909592 10.633862 9.402278 8.360073 29 C 10.782014 11.775733 11.626897 10.449288 9.323774 30 C 10.267603 11.364495 11.379544 10.294638 9.076264 31 C 8.911613 10.034993 10.112533 9.078767 7.825619 32 H 7.833468 8.262534 7.985596 7.237061 6.752428 33 H 9.006923 9.962042 10.018097 9.125034 8.078438 34 H 5.034707 5.924442 5.771269 4.663894 3.474753 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261354 5.278642 5.289678 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179261 8.957400 8.575008 7.312914 6.347467 42 H 11.860688 12.842011 12.663805 11.466465 10.364417 43 H 11.002194 12.151951 12.249963 11.210279 9.958389 44 H 7.010173 8.165088 8.485535 7.726582 6.498093 45 H 5.332081 6.430283 6.739187 6.041080 4.859704 46 H 6.416950 7.395893 7.258199 6.091578 4.864232 47 H 6.812178 7.961319 8.093341 7.110849 5.799143 48 H 7.819360 8.911867 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996520 7.068747 33 H 3.021516 3.488308 3.856531 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018415 9.197708 37 H 8.273009 9.075955 10.449130 11.099909 10.460572 38 H 9.977476 10.544062 11.929449 12.766767 12.311218 39 H 8.079428 8.103792 9.386960 10.526630 10.514710 40 H 5.843055 6.072511 7.416230 8.426720 8.268118 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787803 5.493337 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962751 4.917607 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709908 8.492796 5.178799 5.218629 37 H 9.080947 8.294853 9.184135 5.563693 6.814660 38 H 10.967055 9.010670 10.799590 6.946747 8.936826 39 H 9.377420 7.290308 9.403245 4.963153 8.061238 40 H 7.075582 6.407614 7.500530 2.706089 5.604045 41 H 3.371138 5.065886 4.067403 3.174849 4.530690 42 H 3.392059 7.756091 4.611531 6.933903 6.070355 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053244 46 H 4.261334 7.302314 6.149650 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727345 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735925 9.997384 7.251298 5.383619 42 H 11.086560 12.184446 13.837478 11.501704 9.447805 43 H 9.711802 11.111810 13.067869 11.482262 9.190509 44 H 5.969969 7.012803 8.966397 8.252772 6.073739 45 H 4.768270 5.425282 7.242656 6.626273 4.572223 46 H 5.815619 6.862956 8.427188 6.311186 3.969900 47 H 5.433518 7.013001 8.901682 7.516315 5.117760 48 H 6.732514 8.112567 9.909021 8.020433 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540650 7.163322 6.065252 1.773538 0.000000 46 H 3.524348 6.457600 6.095055 4.759626 4.397999 47 H 4.917466 6.927969 6.017024 4.916230 4.842946 48 H 3.562378 5.190807 4.589627 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950780225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406837218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2270 254. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000358 -0.000003105 -0.000002012 2 9 -0.000000493 -0.000001484 -0.000000912 3 9 0.000002280 0.000002941 0.000001396 4 8 0.000000648 0.000000847 0.000000398 5 7 -0.000002013 0.000000748 0.000001035 6 7 -0.000002417 0.000001538 0.000001479 7 7 -0.000002837 0.000002404 0.000002162 8 7 0.000000342 -0.000000958 -0.000000672 9 7 0.000000038 0.000001685 0.000001146 10 6 -0.000002755 0.000002198 0.000002210 11 6 -0.000002559 0.000001087 0.000001336 12 6 -0.000001369 -0.000000265 0.000000121 13 6 0.000000062 -0.000000112 -0.000000118 14 6 0.000000853 -0.000001223 -0.000001058 15 6 0.000002360 -0.000001103 -0.000001292 16 6 0.000000502 -0.000001788 -0.000001102 17 6 -0.000000313 -0.000002768 -0.000001707 18 6 0.000000082 -0.000001551 -0.000001066 19 6 -0.000000002 0.000001180 0.000000762 20 6 -0.000000047 -0.000000811 -0.000000632 21 6 -0.000000804 -0.000001323 -0.000000719 22 6 -0.000000868 -0.000000622 -0.000000219 23 6 0.000000073 0.000000434 0.000000330 24 6 0.000000738 0.000000976 0.000000405 25 6 0.000000680 0.000000351 0.000000013 26 6 0.000000635 0.000000261 0.000000029 27 6 0.000001199 0.000001449 0.000000718 28 6 0.000001552 0.000001859 0.000000838 29 6 0.000001256 0.000001120 0.000000446 30 6 0.000000499 -0.000000002 -0.000000084 31 6 0.000000264 -0.000000420 -0.000000354 32 1 -0.000003059 0.000003105 0.000002774 33 1 -0.000002283 0.000000854 0.000001088 34 1 0.000000550 0.000000498 0.000000126 35 1 0.000000413 -0.000001984 -0.000001380 36 1 -0.000000821 -0.000003382 -0.000002029 37 1 -0.000001421 -0.000002208 -0.000001089 38 1 -0.000001389 -0.000001031 -0.000000327 39 1 0.000001366 0.000001849 0.000000885 40 1 0.000001344 0.000000650 0.000000166 41 1 0.000001540 0.000002036 0.000000972 42 1 0.000001504 0.000001472 0.000000603 43 1 0.000000239 -0.000000600 -0.000000454 44 1 -0.000001848 -0.000001045 -0.000000176 45 1 -0.000001743 -0.000000681 -0.000000074 46 1 0.000002822 -0.000000346 -0.000000884 47 1 0.000002841 -0.000001886 -0.000001901 48 1 0.000002719 -0.000000841 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000037 Search for a local minimum. Step number 200 out of a maximum of 270 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 200 DE= -5.46D-12 DEPred=-8.52D-12 R= 6.41D-01 Trust test= 6.41D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.69552989D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001834 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 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0.00000 -3.13823 D30 0.93567 -0.00000 0.00000 -0.00000 -0.00000 0.93567 D31 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D32 -1.11152 -0.00000 0.00000 -0.00000 -0.00000 -1.11152 D33 3.05789 -0.00000 0.00000 0.00000 0.00000 3.05789 D34 -1.10238 -0.00000 0.00000 -0.00000 -0.00000 -1.10238 D35 1.01069 0.00000 0.00000 0.00000 0.00000 1.01069 D36 -1.12689 -0.00000 0.00000 -0.00000 -0.00000 -1.12689 D37 0.99602 -0.00000 0.00000 -0.00000 -0.00000 0.99602 D38 3.10910 0.00000 0.00000 0.00000 0.00000 3.10910 D39 -1.03738 0.00000 0.00000 -0.00000 -0.00000 -1.03738 D40 1.08203 -0.00000 0.00000 -0.00000 -0.00000 1.08202 D41 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D42 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D43 -1.03310 -0.00000 0.00000 -0.00000 -0.00000 -1.03310 D44 1.03288 0.00000 0.00000 -0.00000 -0.00000 1.03288 D45 1.03475 -0.00000 0.00000 -0.00000 -0.00000 1.03474 D46 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D47 -1.06305 -0.00000 0.00000 -0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.574780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939414 7 7 0 2.715611 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469578 12.101878 4.227244 12 6 0 -0.145204 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857891 5.858326 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357338 8.966504 25 6 0 1.297099 5.919474 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487728 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985811 6.855593 10.483150 38 1 0 0.698105 5.838306 11.965387 39 1 0 3.166916 4.942180 8.552161 40 1 0 1.457198 5.942103 7.062409 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963855 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058206 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984775 2.080283 11 C 6.561152 3.982412 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804663 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701046 8.665379 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064536 25 C 4.973135 7.935799 8.914514 4.405273 6.053733 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674029 11.298863 6.505030 7.192854 38 H 6.777671 10.747573 12.586823 7.899431 8.690934 39 H 7.115921 9.693856 9.668465 5.729887 7.404573 40 H 4.910862 7.321494 7.922386 3.570882 5.580717 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312377 6.121514 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471872 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440161 8.698796 3.724344 4.831487 7.622090 22 C 7.152804 9.406113 4.867707 3.508833 8.222314 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288156 8.430486 4.238761 3.509921 7.248365 25 C 5.472109 7.641829 2.858099 4.832865 6.568507 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160077 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066674 5.267330 7.187959 13.816413 6.113399 30 C 5.836937 5.245078 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802015 9.024327 4.065725 5.637402 8.015146 38 H 7.972957 10.212852 5.828342 3.488893 9.013684 39 H 6.562227 8.578185 4.881148 3.491350 7.393056 40 H 5.092072 7.138183 2.510730 5.649224 6.155607 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004641 5.974128 8.264397 14.814773 6.922398 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542457 7.681382 48 H 6.030956 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463232 6.130109 6.765053 22 C 9.153072 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280368 6.770117 6.534338 6.570256 6.832691 25 C 7.315895 5.579832 5.285408 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698310 37 H 8.525773 6.466322 6.754316 6.299346 7.053581 38 H 9.985307 8.252237 8.484248 8.258640 8.859304 39 H 8.535053 7.239684 6.881945 7.045992 7.166442 40 H 6.780939 5.113696 4.579136 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513292 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765021 7.076466 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240173 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652477 27 C 8.630683 9.525116 9.274492 8.063493 6.994386 28 C 10.016993 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775746 11.626900 10.449280 9.323764 30 C 10.267616 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825612 32 H 7.833496 8.262560 7.985593 7.237027 6.752393 33 H 9.006948 9.962064 10.018097 9.125012 8.078415 34 H 5.034720 5.924453 5.771273 4.663888 3.474743 35 H 6.797651 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575010 7.312904 6.347456 42 H 11.860700 12.842023 12.663808 11.466456 10.364408 43 H 11.002208 12.151963 12.249967 11.210272 9.958382 44 H 7.010193 8.165105 8.485537 7.726569 6.498078 45 H 5.332104 6.430302 6.739190 6.041065 4.859686 46 H 6.416947 7.395892 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093340 7.110856 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996530 7.068754 33 H 3.021510 3.488301 3.856526 3.849265 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273031 9.075976 10.449151 11.099931 10.460595 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079412 8.103775 9.386943 10.526613 10.514695 40 H 5.843035 6.072488 7.416208 8.426700 8.268100 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080970 8.294904 9.184180 5.563713 6.814668 38 H 10.967074 9.010713 10.799626 6.946763 8.936831 39 H 9.377406 7.290248 9.403206 4.963139 8.061234 40 H 7.075564 6.407552 7.500485 2.706062 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251279 5.383594 42 H 11.086561 12.184468 13.837496 11.501687 9.447785 43 H 9.711804 11.111833 13.067888 11.482247 9.190493 44 H 5.969975 7.012838 8.966423 8.252749 6.073709 45 H 4.768278 5.425322 7.242684 6.626246 4.572187 46 H 5.815617 6.862952 8.427185 6.311198 3.969916 47 H 5.433509 7.012984 8.901669 7.516329 5.117780 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947968684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404025854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2030 59. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000157 -0.000003190 -0.000002023 2 9 -0.000000452 -0.000001539 -0.000000853 3 9 0.000002236 0.000002963 0.000001417 4 8 0.000000664 0.000000789 0.000000372 5 7 -0.000002113 0.000000700 0.000000922 6 7 -0.000002253 0.000001365 0.000001450 7 7 -0.000002861 0.000002185 0.000002150 8 7 0.000000483 -0.000000963 -0.000000747 9 7 -0.000000046 0.000001757 0.000001067 10 6 -0.000002822 0.000002474 0.000002225 11 6 -0.000002324 0.000001349 0.000001441 12 6 -0.000001522 -0.000000425 0.000000104 13 6 0.000000260 -0.000000093 -0.000000109 14 6 0.000000746 -0.000001327 -0.000001004 15 6 0.000002431 -0.000001047 -0.000001245 16 6 0.000000306 -0.000001602 -0.000001252 17 6 -0.000000499 -0.000002719 -0.000001679 18 6 -0.000000073 -0.000001514 -0.000001001 19 6 0.000000202 0.000001026 0.000000932 20 6 -0.000000018 -0.000000886 -0.000000462 21 6 -0.000000807 -0.000001272 -0.000000687 22 6 -0.000000825 -0.000000627 -0.000000227 23 6 -0.000000134 0.000000556 0.000000263 24 6 0.000000771 0.000000948 0.000000345 25 6 0.000000742 0.000000261 0.000000012 26 6 0.000000492 0.000000356 0.000000110 27 6 0.000001308 0.000001463 0.000000609 28 6 0.000001613 0.000001826 0.000000850 29 6 0.000001213 0.000001150 0.000000458 30 6 0.000000572 -0.000000016 -0.000000176 31 6 0.000000193 -0.000000389 -0.000000268 32 1 -0.000003109 0.000003099 0.000002744 33 1 -0.000002327 0.000000813 0.000001077 34 1 0.000000579 0.000000460 0.000000232 35 1 0.000000366 -0.000001960 -0.000001393 36 1 -0.000000729 -0.000003408 -0.000002061 37 1 -0.000001403 -0.000002150 -0.000001099 38 1 -0.000001361 -0.000001002 -0.000000321 39 1 0.000001365 0.000001805 0.000000894 40 1 0.000001324 0.000000646 0.000000085 41 1 0.000001543 0.000002033 0.000000971 42 1 0.000001501 0.000001469 0.000000619 43 1 0.000000242 -0.000000607 -0.000000453 44 1 -0.000001888 -0.000000994 -0.000000280 45 1 -0.000001777 -0.000000680 -0.000000008 46 1 0.000002801 -0.000000356 -0.000000898 47 1 0.000002827 -0.000001891 -0.000001907 48 1 0.000002720 -0.000000835 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000036 Search for a local minimum. Step number 201 out of a maximum of 270 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 201 DE= 5.46D-12 DEPred=-8.57D-12 R=-6.36D-01 Trust test=-6.36D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.60175247D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 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0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.482581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456007 9.486257 0.047739 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099842 6 7 0 2.101561 10.866821 5.939412 7 7 0 2.715600 12.471329 4.466386 8 7 0 -0.528668 7.361634 6.475023 9 7 0 3.815388 4.272242 11.916707 10 6 0 3.051858 11.684263 5.520924 11 6 0 1.469567 12.101884 4.227251 12 6 0 -0.145208 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097051 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089386 6.421233 10.051808 22 6 0 0.857907 5.858357 10.892275 23 6 0 2.035992 5.322358 10.351024 24 6 0 2.253836 5.357305 8.966498 25 6 0 1.297083 5.919442 8.134981 26 6 0 0.058483 9.646032 2.765253 27 6 0 1.199054 9.328128 2.028195 28 6 0 1.343976 9.807278 0.734079 29 6 0 0.385404 10.606027 0.126391 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021018 11.717455 5.999920 33 1 0 0.817805 12.487736 3.456416 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739546 7.102793 8.976853 37 1 0 -0.985782 6.855651 10.483152 38 1 0 0.698134 5.838362 11.965390 39 1 0 3.166888 4.942123 8.552153 40 1 0 1.457170 5.942048 7.062401 41 1 0 1.969917 8.712426 2.474868 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972776 11.058199 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494567 6.482806 3.647959 47 1 0 -2.270150 6.489639 3.598487 48 1 0 -1.344982 7.410119 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624294 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493761 2.823404 0.000000 6 N 5.907167 5.167367 6.061634 3.048716 1.349074 7 N 7.601604 5.285949 5.338772 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063300 10 C 7.189289 5.813296 5.928071 3.984778 2.080283 11 C 6.561145 3.982412 5.028209 3.741046 1.345160 12 C 4.052701 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246394 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308365 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144591 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665365 10.768231 6.001719 6.949228 22 C 6.075626 9.886379 11.546409 6.880395 7.850986 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249935 9.830229 5.534755 7.064556 25 C 4.973133 7.935805 8.914526 4.405284 6.053755 26 C 5.253764 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629768 32 H 7.980747 6.887600 6.546447 4.704043 3.122217 33 H 6.737320 3.365110 4.828215 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005773 6.787047 37 H 4.427399 8.674006 11.298843 6.505008 7.192809 38 H 6.777673 10.747555 12.586806 7.899413 8.690898 39 H 7.115919 9.693869 9.668484 5.729904 7.404610 40 H 4.910858 7.321509 7.922410 3.570909 5.580762 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113804 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539693 2.600252 5.139531 47 H 3.519102 4.381246 6.627525 3.931325 5.937969 48 H 4.645659 3.477943 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377216 0.000000 9 N 9.063870 11.132918 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980246 7.992137 2.304926 7.760409 7.300742 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133337 10.263324 6.471872 1.163200 8.976755 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440132 8.698767 3.724340 4.831488 7.622061 22 C 7.152778 9.406087 4.867704 3.508834 8.222288 23 C 7.085739 9.284322 5.075383 2.592365 8.052062 24 C 6.288180 8.430514 4.238762 3.509920 7.248394 25 C 5.472135 7.641859 2.858101 4.832864 6.568538 26 C 3.967339 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066665 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245075 6.664132 13.699680 6.073656 31 C 4.857159 4.749570 5.331943 12.486019 5.343217 32 H 2.100370 2.150388 6.316529 9.512195 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226169 4.967929 1.880402 8.087025 4.335211 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843265 8.883925 3.348751 7.721523 8.153139 37 H 6.801966 9.024275 4.065719 5.637403 8.015094 38 H 7.972918 10.212810 5.828338 3.488893 9.013641 39 H 6.562270 8.578234 4.881151 3.491349 7.393108 40 H 5.092124 7.138238 2.510735 5.649224 6.155665 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974123 8.264397 14.814770 6.922390 43 H 6.641726 5.939030 7.426099 14.617252 6.859178 44 H 3.260949 3.970291 4.054736 10.892420 4.124868 45 H 2.521963 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568127 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030951 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781983 3.914749 4.692570 18 C 6.611849 4.330135 4.227553 3.662337 4.346442 19 C 10.264087 8.881977 8.853047 8.890328 9.230017 20 C 7.309186 5.297180 5.226715 4.916640 5.465132 21 C 8.284056 6.321243 6.463218 6.130105 6.765056 22 C 9.153048 7.397240 7.524125 7.324426 7.873303 23 C 9.153328 7.595889 7.556896 7.515571 7.904607 24 C 8.280391 6.770130 6.534345 6.570258 6.832685 25 C 7.315920 5.579848 5.285418 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140035 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819478 34 H 4.344888 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078754 5.685368 5.840860 4.953359 5.698314 37 H 8.525725 6.466285 6.754293 6.299338 7.053586 38 H 9.985269 8.252210 8.484230 8.258634 8.859308 39 H 8.535095 7.239709 6.881960 7.045995 7.166434 40 H 6.780988 5.113729 4.579157 4.582311 4.737377 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111668 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525325 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828551 6.574298 11.409047 7.713491 32 H 6.746702 7.906513 7.008221 8.765023 7.076465 33 H 5.678326 7.567043 7.153442 11.179733 8.001357 34 H 2.419864 4.139243 3.115770 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747128 2.727837 4.584667 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544644 9.826012 44 H 3.363224 5.083677 4.955434 9.800543 6.064513 45 H 2.555789 3.869155 3.483053 8.044731 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533569 4.422013 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969634 9.001891 8.952576 7.852909 6.652487 27 C 8.630671 9.525105 9.274489 8.063501 6.994397 28 C 10.016981 10.909592 10.633863 9.402278 8.360073 29 C 10.782014 11.775733 11.626897 10.449288 9.323774 30 C 10.267603 11.364495 11.379544 10.294638 9.076264 31 C 8.911613 10.034993 10.112534 9.078768 7.825619 32 H 7.833466 8.262532 7.985594 7.237059 6.752426 33 H 9.006922 9.962041 10.018096 9.125033 8.078438 34 H 5.034707 5.924442 5.771269 4.663894 3.474753 35 H 6.797646 8.063937 8.384045 7.524718 6.151405 36 H 2.939966 4.261354 5.278642 5.289678 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179261 8.957400 8.575008 7.312914 6.347468 42 H 11.860688 12.842011 12.663805 11.466465 10.364417 43 H 11.002194 12.151951 12.249963 11.210279 9.958389 44 H 7.010173 8.165088 8.485535 7.726582 6.498093 45 H 5.332081 6.430283 6.739187 6.041080 4.859704 46 H 6.416950 7.395894 7.258199 6.091578 4.864232 47 H 6.812178 7.961320 8.093341 7.110849 5.799143 48 H 7.819360 8.911868 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426506 6.208414 6.996521 7.068748 33 H 3.021516 3.488308 3.856531 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273009 9.075955 10.449129 11.099909 10.460572 38 H 9.977476 10.544062 11.929449 12.766767 12.311218 39 H 8.079428 8.103792 9.386960 10.526630 10.514710 40 H 5.843055 6.072511 7.416230 8.426720 8.268119 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787803 5.493337 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492796 5.178799 5.218629 37 H 9.080947 8.294851 9.184134 5.563693 6.814660 38 H 10.967055 9.010667 10.799589 6.946747 8.936825 39 H 9.377421 7.290306 9.403244 4.963153 8.061239 40 H 7.075582 6.407613 7.500529 2.706089 5.604045 41 H 3.371138 5.065886 4.067402 3.174849 4.530690 42 H 3.392059 7.756092 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149650 2.621642 3.063677 47 H 4.435081 8.525006 6.747801 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727344 2.463226 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735925 9.997384 7.251298 5.383619 42 H 11.086560 12.184446 13.837478 11.501704 9.447805 43 H 9.711802 11.111810 13.067869 11.482262 9.190509 44 H 5.969969 7.012803 8.966397 8.252772 6.073739 45 H 4.768270 5.425282 7.242656 6.626273 4.572223 46 H 5.815619 6.862956 8.427189 6.311186 3.969900 47 H 5.433518 7.013001 8.901682 7.516316 5.117761 48 H 6.732514 8.112567 9.909021 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759627 4.397999 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589627 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950696994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406753992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1276 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3119 1496. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000328 -0.000003115 -0.000002007 2 9 -0.000000491 -0.000001486 -0.000000911 3 9 0.000002275 0.000002942 0.000001400 4 8 0.000000656 0.000000845 0.000000396 5 7 -0.000002035 0.000000753 0.000001015 6 7 -0.000002385 0.000001519 0.000001517 7 7 -0.000002873 0.000002374 0.000002173 8 7 0.000000361 -0.000000957 -0.000000694 9 7 0.000000049 0.000001678 0.000001156 10 6 -0.000002751 0.000002225 0.000002184 11 6 -0.000002514 0.000001127 0.000001322 12 6 -0.000001383 -0.000000276 0.000000117 13 6 0.000000063 -0.000000127 -0.000000108 14 6 0.000000852 -0.000001225 -0.000001053 15 6 0.000002358 -0.000001104 -0.000001291 16 6 0.000000465 -0.000001763 -0.000001144 17 6 -0.000000323 -0.000002765 -0.000001705 18 6 0.000000043 -0.000001552 -0.000001020 19 6 -0.000000106 0.000001242 0.000000670 20 6 -0.000000045 -0.000000812 -0.000000629 21 6 -0.000000774 -0.000001340 -0.000000690 22 6 -0.000000787 -0.000000662 -0.000000245 23 6 0.000000066 0.000000438 0.000000330 24 6 0.000000741 0.000000964 0.000000503 25 6 0.000000706 0.000000334 0.000000038 26 6 0.000000634 0.000000265 0.000000033 27 6 0.000001214 0.000001445 0.000000707 28 6 0.000001554 0.000001861 0.000000829 29 6 0.000001258 0.000001118 0.000000449 30 6 0.000000504 -0.000000003 -0.000000090 31 6 0.000000244 -0.000000407 -0.000000358 32 1 -0.000003069 0.000003101 0.000002773 33 1 -0.000002281 0.000000848 0.000001095 34 1 0.000000551 0.000000498 0.000000128 35 1 0.000000414 -0.000001984 -0.000001379 36 1 -0.000000816 -0.000003382 -0.000002037 37 1 -0.000001429 -0.000002203 -0.000001085 38 1 -0.000001387 -0.000001028 -0.000000350 39 1 0.000001350 0.000001855 0.000000889 40 1 0.000001346 0.000000651 0.000000144 41 1 0.000001541 0.000002034 0.000000974 42 1 0.000001504 0.000001470 0.000000606 43 1 0.000000240 -0.000000601 -0.000000452 44 1 -0.000001851 -0.000001042 -0.000000180 45 1 -0.000001746 -0.000000684 -0.000000061 46 1 0.000002825 -0.000000348 -0.000000884 47 1 0.000002843 -0.000001883 -0.000001900 48 1 0.000002719 -0.000000838 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000034 Search for a local minimum. Step number 202 out of a maximum of 270 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 202 DE= -2.96D-11 DEPred=-8.48D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.37309900D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.825790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051864 11.684260 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374617 7.097056 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089401 6.421203 10.051807 22 6 0 0.857892 5.858327 10.892274 23 6 0 2.035993 5.322358 10.351027 24 6 0 2.253851 5.357336 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985810 6.855595 10.483150 38 1 0 0.698106 5.838308 11.965387 39 1 0 3.166915 4.942178 8.552161 40 1 0 1.457197 5.942101 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063303 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944305 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701046 8.665378 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830219 5.534748 7.064537 25 C 4.973135 7.935800 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737327 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674029 11.298863 6.505029 7.192853 38 H 6.777672 10.747573 12.586823 7.899430 8.690933 39 H 7.115921 9.693857 9.668466 5.729888 7.404575 40 H 4.910862 7.321495 7.922387 3.570883 5.580719 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113809 2.312377 6.121514 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377214 0.000000 9 N 9.063872 11.132918 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133339 10.263324 6.471873 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389839 6.772982 21 C 6.440160 8.698795 3.724343 4.831487 7.622090 22 C 7.152803 9.406112 4.867707 3.508834 8.222314 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288157 8.430488 4.238761 3.509921 7.248367 25 C 5.472110 7.641831 2.858099 4.832865 6.568509 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816414 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512195 1.081578 33 H 3.231202 2.149868 6.099335 12.167843 3.146228 34 H 3.226171 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802013 9.024325 4.065725 5.637402 8.015144 38 H 7.972956 10.212851 5.828342 3.488893 9.013683 39 H 6.562229 8.578187 4.881148 3.491350 7.393059 40 H 5.092074 7.138185 2.510730 5.649224 6.155610 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617256 6.859182 44 H 3.260948 3.970293 4.054737 10.892422 4.124868 45 H 2.521960 4.199696 2.742489 9.135011 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542457 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264088 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321264 6.463231 6.130109 6.765053 22 C 9.153072 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556900 7.515573 7.904609 24 C 8.280369 6.770118 6.534339 6.570257 6.832691 25 C 7.315896 5.579833 5.285409 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685375 5.840863 4.953359 5.698310 37 H 8.525772 6.466321 6.754315 6.299346 7.053581 38 H 9.985306 8.252237 8.484247 8.258640 8.859305 39 H 8.535056 7.239685 6.881946 7.045992 7.166442 40 H 6.780941 5.113697 4.579136 4.582306 4.737387 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567051 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483057 8.044733 4.413091 46 H 2.756332 4.799409 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016992 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294632 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985593 7.237029 6.752395 33 H 9.006947 9.962064 10.018098 9.125013 8.078416 34 H 5.034720 5.924453 5.771273 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347457 42 H 11.860700 12.842023 12.663808 11.466457 10.364409 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726570 6.498078 45 H 5.332103 6.430301 6.739190 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093340 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099930 10.460594 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386944 10.526614 10.514696 40 H 5.843035 6.072489 7.416209 8.426701 8.268101 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080969 8.294902 9.184179 5.563712 6.814668 38 H 10.967073 9.010712 10.799625 6.946762 8.936831 39 H 9.377407 7.290251 9.403208 4.963139 8.061234 40 H 7.075565 6.407554 7.500487 2.706063 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997400 7.251280 5.383595 42 H 11.086561 12.184468 13.837496 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966422 8.252750 6.073711 45 H 4.768277 5.425320 7.242683 6.626247 4.572189 46 H 5.815617 6.862952 8.427185 6.311197 3.969915 47 H 5.433510 7.012985 8.901669 7.516328 5.117779 48 H 6.732510 8.112565 9.909020 8.020441 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947906428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403963592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000110 -0.000003202 -0.000002016 2 9 -0.000000448 -0.000001541 -0.000000855 3 9 0.000002229 0.000002964 0.000001422 4 8 0.000000678 0.000000793 0.000000360 5 7 -0.000002172 0.000000713 0.000000891 6 7 -0.000002199 0.000001343 0.000001510 7 7 -0.000002907 0.000002145 0.000002180 8 7 0.000000541 -0.000000960 -0.000000801 9 7 0.000000006 0.000001726 0.000001113 10 6 -0.000002818 0.000002510 0.000002177 11 6 -0.000002248 0.000001391 0.000001418 12 6 -0.000001541 -0.000000444 0.000000096 13 6 0.000000255 -0.000000098 -0.000000098 14 6 0.000000754 -0.000001332 -0.000000989 15 6 0.000002426 -0.000001052 -0.000001246 16 6 0.000000225 -0.000001577 -0.000001269 17 6 -0.000000522 -0.000002705 -0.000001712 18 6 -0.000000135 -0.000001522 -0.000000924 19 6 -0.000000069 0.000001187 0.000000692 20 6 -0.000000008 -0.000000880 -0.000000478 21 6 -0.000000790 -0.000001293 -0.000000598 22 6 -0.000000666 -0.000000700 -0.000000286 23 6 -0.000000041 0.000000503 0.000000348 24 6 0.000000762 0.000000932 0.000000534 25 6 0.000000822 0.000000224 0.000000011 26 6 0.000000493 0.000000356 0.000000111 27 6 0.000001322 0.000001458 0.000000601 28 6 0.000001614 0.000001830 0.000000840 29 6 0.000001214 0.000001146 0.000000464 30 6 0.000000580 -0.000000018 -0.000000181 31 6 0.000000171 -0.000000374 -0.000000269 32 1 -0.000003118 0.000003093 0.000002747 33 1 -0.000002332 0.000000806 0.000001083 34 1 0.000000573 0.000000458 0.000000241 35 1 0.000000370 -0.000001959 -0.000001392 36 1 -0.000000725 -0.000003407 -0.000002061 37 1 -0.000001421 -0.000002144 -0.000001108 38 1 -0.000001382 -0.000000991 -0.000000363 39 1 0.000001327 0.000001829 0.000000881 40 1 0.000001315 0.000000654 0.000000064 41 1 0.000001542 0.000002031 0.000000975 42 1 0.000001501 0.000001468 0.000000621 43 1 0.000000243 -0.000000608 -0.000000452 44 1 -0.000001889 -0.000000990 -0.000000280 45 1 -0.000001773 -0.000000684 0.000000003 46 1 0.000002803 -0.000000357 -0.000000897 47 1 0.000002829 -0.000001890 -0.000001907 48 1 0.000002721 -0.000000833 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000037 Search for a local minimum. Step number 203 out of a maximum of 270 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 203 DE= 6.82D-12 DEPred=-7.83D-12 R=-8.72D-01 Trust test=-8.72D-01 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.25676660D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001609 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.724115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099841 6 7 0 2.101561 10.866822 5.939412 7 7 0 2.715600 12.471329 4.466384 8 7 0 -0.528668 7.361634 6.475024 9 7 0 3.815387 4.272241 11.916707 10 6 0 3.051858 11.684264 5.520923 11 6 0 1.469567 12.101884 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743803 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089388 6.421230 10.051808 22 6 0 0.857906 5.858354 10.892275 23 6 0 2.035992 5.322357 10.351024 24 6 0 2.253837 5.357307 8.966499 25 6 0 1.297084 5.919445 8.134982 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328127 2.028194 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449179 2.143916 32 1 0 4.021019 11.717456 5.999918 33 1 0 0.817805 12.487735 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102793 8.976853 37 1 0 -0.985785 6.855646 10.483152 38 1 0 0.698131 5.838357 11.965390 39 1 0 3.166890 4.942127 8.552154 40 1 0 1.457173 5.942053 7.062401 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533520 10.963865 -0.886766 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972776 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494567 6.482806 3.647960 47 1 0 -2.270150 6.489640 3.598488 48 1 0 -1.344982 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889048 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411573 3.866806 5.493761 2.823405 0.000000 6 N 5.907168 5.167366 6.061634 3.048716 1.349074 7 N 7.601604 5.285948 5.338772 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925611 10.063301 10 C 7.189290 5.813296 5.928071 3.984778 2.080283 11 C 6.561146 3.982411 5.028209 3.741046 1.345160 12 C 4.052701 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892481 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665366 10.768232 6.001721 6.949231 22 C 6.075626 9.886380 11.546410 6.880396 7.850989 23 C 6.760273 10.151400 11.120799 6.682552 7.904203 24 C 6.290453 9.249934 9.830228 5.534754 7.064555 25 C 4.973133 7.935805 8.914525 4.405283 6.053754 26 C 5.253764 2.376527 3.627470 2.356603 2.962338 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980747 6.887600 6.546447 4.704043 3.122217 33 H 6.737320 3.365109 4.828215 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210711 10.602064 6.005774 6.787048 37 H 4.427399 8.674008 11.298845 6.505010 7.192813 38 H 6.777673 10.747557 12.586807 7.899414 8.690902 39 H 7.115919 9.693867 9.668482 5.729902 7.404607 40 H 4.910858 7.321507 7.922408 3.570906 5.580759 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113804 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736498 2.721302 2.045092 46 H 4.222538 4.647729 5.539692 2.600252 5.139531 47 H 3.519101 4.381246 6.627525 3.931325 5.937970 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222029 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329333 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980247 7.992138 2.304926 7.760409 7.300743 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133338 10.263326 6.471871 1.163200 8.976757 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440136 8.698771 3.724341 4.831487 7.622065 22 C 7.152782 9.406091 4.867705 3.508833 8.222292 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288179 8.430514 4.238762 3.509920 7.248394 25 C 5.472134 7.641857 2.858101 4.832864 6.568537 26 C 3.967339 4.235142 4.396091 11.257933 4.550648 27 C 4.298805 4.257276 5.160078 11.410077 4.602545 28 C 5.365824 4.786296 6.515091 12.719893 5.417916 29 C 6.066665 5.267325 7.187959 13.816410 6.113391 30 C 5.836931 5.245075 6.664132 13.699680 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090365 3.317868 10.925757 6.120402 36 H 6.843266 8.883926 3.348751 7.721523 8.153141 37 H 6.801972 9.024281 4.065719 5.637403 8.015100 38 H 7.972922 10.212815 5.828339 3.488893 9.013646 39 H 6.562268 8.578232 4.881150 3.491349 7.393105 40 H 5.092121 7.138235 2.510734 5.649224 6.155662 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974122 8.264397 14.814770 6.922389 43 H 6.641726 5.939029 7.426099 14.617252 6.859177 44 H 3.260949 3.970291 4.054736 10.892420 4.124868 45 H 2.521963 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960709 9.583031 6.568127 47 H 6.614493 7.835277 3.473845 10.542457 7.681383 48 H 6.030951 6.810604 4.158686 11.273438 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264088 8.881978 8.853047 8.890327 9.230016 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284059 6.321245 6.463219 6.130105 6.765056 22 C 9.153052 7.397242 7.524126 7.324427 7.873303 23 C 9.153329 7.595889 7.556896 7.515571 7.904607 24 C 8.280390 6.770129 6.534345 6.570258 6.832686 25 C 7.315919 5.579847 5.285417 5.210334 5.525033 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344889 2.658618 1.921397 2.477939 3.055812 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525730 6.466288 6.754295 6.299339 7.053585 38 H 9.985274 8.252212 8.484232 8.258635 8.859308 39 H 8.535093 7.239707 6.881958 7.045995 7.166434 40 H 6.780985 5.113726 4.579155 4.582310 4.737377 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850557 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746703 7.906514 7.008222 8.765025 7.076467 33 H 5.678326 7.567044 7.153442 11.179733 8.001358 34 H 2.419864 4.139243 3.115770 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083677 4.955434 9.800543 6.064513 45 H 2.555789 3.869156 3.483053 8.044731 4.413088 46 H 2.756332 4.799410 4.170783 8.520712 5.052544 47 H 2.703543 4.533568 4.422012 9.434062 5.597926 48 H 3.435154 5.727332 5.397952 10.191622 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001892 8.952576 7.852909 6.652486 27 C 8.630672 9.525105 9.274489 8.063500 6.994396 28 C 10.016982 10.909593 10.633863 9.402277 8.360072 29 C 10.782016 11.775734 11.626897 10.449287 9.323773 30 C 10.267604 11.364496 11.379545 10.294638 9.076263 31 C 8.911614 10.034994 10.112534 9.078767 7.825619 32 H 7.833470 8.262537 7.985596 7.237059 6.752425 33 H 9.006925 9.962044 10.018097 9.125032 8.078437 34 H 5.034708 5.924443 5.771269 4.663894 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261354 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312913 6.347467 42 H 11.860689 12.842012 12.663805 11.466464 10.364417 43 H 11.002195 12.151952 12.249963 11.210278 9.958388 44 H 7.010174 8.165089 8.485535 7.726581 6.498091 45 H 5.332083 6.430285 6.739188 6.041078 4.859703 46 H 6.416949 7.395893 7.258199 6.091578 4.864233 47 H 6.812177 7.961319 8.093341 7.110849 5.799144 48 H 7.819360 8.911867 8.890883 7.766394 6.490067 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426506 6.208414 6.996520 7.068747 33 H 3.021515 3.488307 3.856531 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271932 8.291474 9.588155 10.018416 9.197709 37 H 8.273011 9.075957 10.449131 11.099911 10.460574 38 H 9.977477 10.544063 11.929451 12.766768 12.311220 39 H 8.079426 8.103790 9.386959 10.526628 10.514709 40 H 5.843053 6.072509 7.416228 8.426718 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709908 8.492797 5.178799 5.218629 37 H 9.080949 8.294858 9.184139 5.563694 6.814661 38 H 10.967057 9.010673 10.799593 6.946748 8.936826 39 H 9.377419 7.290303 9.403242 4.963152 8.061238 40 H 7.075581 6.407609 7.500526 2.706086 5.604045 41 H 3.371138 5.065886 4.067402 3.174849 4.530690 42 H 3.392059 7.756092 4.611531 6.933903 6.070354 43 H 2.137623 7.874460 3.951329 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735927 9.997385 7.251296 5.383617 42 H 11.086560 12.184448 13.837479 11.501703 9.447803 43 H 9.711802 11.111812 13.067871 11.482260 9.190508 44 H 5.969969 7.012806 8.966400 8.252770 6.073736 45 H 4.768270 5.425285 7.242658 6.626270 4.572220 46 H 5.815619 6.862956 8.427188 6.311187 3.969901 47 H 5.433517 7.013000 8.901681 7.516316 5.117762 48 H 6.732514 8.112567 9.909020 8.020434 5.636338 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950543117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406600122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2417 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2030 59. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000344 -0.000003111 -0.000002013 2 9 -0.000000493 -0.000001486 -0.000000909 3 9 0.000002277 0.000002943 0.000001397 4 8 0.000000647 0.000000846 0.000000395 5 7 -0.000002017 0.000000739 0.000001028 6 7 -0.000002410 0.000001530 0.000001478 7 7 -0.000002836 0.000002390 0.000002162 8 7 0.000000348 -0.000000955 -0.000000683 9 7 0.000000033 0.000001689 0.000001142 10 6 -0.000002759 0.000002214 0.000002209 11 6 -0.000002547 0.000001107 0.000001345 12 6 -0.000001377 -0.000000276 0.000000121 13 6 0.000000073 -0.000000111 -0.000000118 14 6 0.000000846 -0.000001231 -0.000001053 15 6 0.000002365 -0.000001100 -0.000001288 16 6 0.000000494 -0.000001778 -0.000001108 17 6 -0.000000331 -0.000002764 -0.000001704 18 6 0.000000073 -0.000001547 -0.000001066 19 6 -0.000000008 0.000001182 0.000000757 20 6 -0.000000043 -0.000000816 -0.000000621 21 6 -0.000000803 -0.000001322 -0.000000710 22 6 -0.000000850 -0.000000630 -0.000000225 23 6 0.000000066 0.000000439 0.000000330 24 6 0.000000739 0.000000974 0.000000419 25 6 0.000000690 0.000000342 0.000000012 26 6 0.000000627 0.000000267 0.000000035 27 6 0.000001204 0.000001450 0.000000712 28 6 0.000001557 0.000001857 0.000000838 29 6 0.000001253 0.000001122 0.000000448 30 6 0.000000504 -0.000000003 -0.000000090 31 6 0.000000264 -0.000000420 -0.000000351 32 1 -0.000003062 0.000003104 0.000002772 33 1 -0.000002287 0.000000851 0.000001087 34 1 0.000000552 0.000000496 0.000000133 35 1 0.000000411 -0.000001983 -0.000001380 36 1 -0.000000816 -0.000003384 -0.000002029 37 1 -0.000001422 -0.000002204 -0.000001090 38 1 -0.000001389 -0.000001029 -0.000000329 39 1 0.000001363 0.000001848 0.000000885 40 1 0.000001342 0.000000651 0.000000160 41 1 0.000001540 0.000002036 0.000000972 42 1 0.000001504 0.000001471 0.000000604 43 1 0.000000239 -0.000000600 -0.000000455 44 1 -0.000001849 -0.000001043 -0.000000182 45 1 -0.000001745 -0.000000680 -0.000000071 46 1 0.000002819 -0.000000346 -0.000000885 47 1 0.000002840 -0.000001886 -0.000001902 48 1 0.000002719 -0.000000840 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000034 Search for a local minimum. Step number 204 out of a maximum of 270 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 204 DE= 5.00D-12 DEPred=-6.72D-12 R=-7.44D-01 Trust test=-7.44D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.16273637D-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= 2.67625266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001640 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15465 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.850996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715611 12.471320 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089402 6.421202 10.051807 22 6 0 0.857892 5.858327 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919474 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985811 6.855594 10.483150 38 1 0 0.698106 5.838307 11.965387 39 1 0 3.166915 4.942179 8.552161 40 1 0 1.457198 5.942102 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061645 3.048718 1.349074 7 N 7.601609 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982412 5.028210 3.741040 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429882 4.688937 5.977463 21 C 4.701046 8.665378 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830219 5.534747 7.064537 25 C 4.973135 7.935799 8.914515 4.405273 6.053734 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980750 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674029 11.298863 6.505029 7.192853 38 H 6.777672 10.747573 12.586823 7.899430 8.690933 39 H 7.115921 9.693857 9.668465 5.729888 7.404574 40 H 4.910862 7.321494 7.922387 3.570883 5.580718 41 H 6.562426 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600253 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063871 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471872 1.163200 8.976754 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440160 8.698795 3.724343 4.831487 7.622090 22 C 7.152803 9.406112 4.867707 3.508833 8.222314 23 C 7.085741 9.284321 5.075384 2.592364 8.052062 24 C 6.288156 8.430487 4.238761 3.509921 7.248366 25 C 5.472109 7.641830 2.858099 4.832865 6.568508 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160077 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802013 9.024325 4.065725 5.637402 8.015145 38 H 7.972956 10.212851 5.828342 3.488893 9.013683 39 H 6.562228 8.578185 4.881148 3.491350 7.393057 40 H 5.092073 7.138184 2.510730 5.649224 6.155608 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974128 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321265 6.463231 6.130109 6.765053 22 C 9.153072 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556899 7.515573 7.904609 24 C 8.280368 6.770117 6.534338 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626703 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953358 5.698310 37 H 8.525772 6.466321 6.754315 6.299346 7.053581 38 H 9.985307 8.252237 8.484247 8.258640 8.859305 39 H 8.535054 7.239685 6.881945 7.045992 7.166442 40 H 6.780940 5.113697 4.579136 4.582306 4.737388 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424510 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765021 7.076466 33 H 5.678326 7.567051 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271650 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240173 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909603 10.633865 9.402269 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985593 7.237027 6.752394 33 H 9.006948 9.962064 10.018097 9.125012 8.078416 34 H 5.034720 5.924453 5.771272 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312904 6.347456 42 H 11.860700 12.842023 12.663808 11.466457 10.364408 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021510 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099931 10.460594 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386943 10.526613 10.514695 40 H 5.843035 6.072488 7.416208 8.426700 8.268101 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080969 8.294903 9.184179 5.563712 6.814668 38 H 10.967073 9.010712 10.799625 6.946762 8.936831 39 H 9.377407 7.290250 9.403207 4.963139 8.061234 40 H 7.075565 6.407553 7.500486 2.706063 5.604040 41 H 3.371138 5.065894 4.067395 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997401 7.251279 5.383594 42 H 11.086561 12.184468 13.837496 11.501688 9.447785 43 H 9.711804 11.111833 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966423 8.252749 6.073710 45 H 4.768278 5.425321 7.242683 6.626247 4.572188 46 H 5.815617 6.862952 8.427185 6.311198 3.969915 47 H 5.433509 7.012984 8.901669 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9948044357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404101522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2500 511. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000174 -0.000003184 -0.000002024 2 9 -0.000000454 -0.000001537 -0.000000855 3 9 0.000002239 0.000002962 0.000001416 4 8 0.000000662 0.000000790 0.000000374 5 7 -0.000002098 0.000000701 0.000000933 6 7 -0.000002270 0.000001376 0.000001441 7 7 -0.000002856 0.000002205 0.000002148 8 7 0.000000471 -0.000000964 -0.000000735 9 7 -0.000000039 0.000001752 0.000001073 10 6 -0.000002819 0.000002453 0.000002232 11 6 -0.000002347 0.000001327 0.000001437 12 6 -0.000001512 -0.000000411 0.000000107 13 6 0.000000251 -0.000000094 -0.000000111 14 6 0.000000752 -0.000001321 -0.000001009 15 6 0.000002428 -0.000001049 -0.000001247 16 6 0.000000323 -0.000001614 -0.000001241 17 6 -0.000000486 -0.000002724 -0.000001678 18 6 -0.000000058 -0.000001515 -0.000001013 19 6 0.000000187 0.000001036 0.000000920 20 6 -0.000000020 -0.000000882 -0.000000471 21 6 -0.000000807 -0.000001274 -0.000000693 22 6 -0.000000828 -0.000000626 -0.000000226 23 6 -0.000000120 0.000000548 0.000000268 24 6 0.000000769 0.000000950 0.000000347 25 6 0.000000735 0.000000267 0.000000013 26 6 0.000000498 0.000000352 0.000000106 27 6 0.000001300 0.000001463 0.000000616 28 6 0.000001611 0.000001826 0.000000851 29 6 0.000001215 0.000001150 0.000000456 30 6 0.000000566 -0.000000015 -0.000000170 31 6 0.000000199 -0.000000394 -0.000000270 32 1 -0.000003104 0.000003101 0.000002745 33 1 -0.000002324 0.000000815 0.000001077 34 1 0.000000578 0.000000462 0.000000226 35 1 0.000000367 -0.000001960 -0.000001393 36 1 -0.000000735 -0.000003407 -0.000002059 37 1 -0.000001403 -0.000002153 -0.000001098 38 1 -0.000001363 -0.000001003 -0.000000321 39 1 0.000001365 0.000001807 0.000000893 40 1 0.000001325 0.000000646 0.000000091 41 1 0.000001543 0.000002033 0.000000971 42 1 0.000001501 0.000001469 0.000000617 43 1 0.000000242 -0.000000606 -0.000000454 44 1 -0.000001886 -0.000000997 -0.000000275 45 1 -0.000001776 -0.000000680 -0.000000013 46 1 0.000002802 -0.000000356 -0.000000897 47 1 0.000002827 -0.000001891 -0.000001907 48 1 0.000002720 -0.000000835 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000033 Search for a local minimum. Step number 205 out of a maximum of 270 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 205 DE= 1.55D-11 DEPred=-6.85D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.09120629D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.831382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980906 6.702271 2 9 0 -2.021074 10.794845 2.824869 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085107 11.153079 5.099842 6 7 0 2.101561 10.866821 5.939412 7 7 0 2.715601 12.471328 4.466385 8 7 0 -0.528668 7.361634 6.475024 9 7 0 3.815388 4.272242 11.916708 10 6 0 3.051858 11.684263 5.520924 11 6 0 1.469568 12.101883 4.227251 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374613 7.097052 3.444430 16 6 0 -1.518756 7.871973 5.797056 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089388 6.421231 10.051808 22 6 0 0.857906 5.858355 10.892275 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253837 5.357308 8.966499 25 6 0 1.297085 5.919445 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343976 9.807277 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900402 10.449180 2.143916 32 1 0 4.021019 11.717454 5.999920 33 1 0 0.817807 12.487735 3.456415 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243731 8.952909 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985785 6.855647 10.483152 38 1 0 0.698132 5.838358 11.965390 39 1 0 3.166890 4.942127 8.552154 40 1 0 1.457173 5.942053 7.062401 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972776 11.058200 4.869078 45 1 0 -0.281773 10.076400 6.174459 46 1 0 -0.494567 6.482806 3.647959 47 1 0 -2.270151 6.489640 3.598487 48 1 0 -1.344983 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493761 2.823404 0.000000 6 N 5.907168 5.167367 6.061635 3.048716 1.349074 7 N 7.601604 5.285949 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620228 13.034811 8.925612 10.063300 10 C 7.189290 5.813296 5.928072 3.984778 2.080283 11 C 6.561146 3.982412 5.028209 3.741046 1.345160 12 C 4.052702 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744772 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298879 9.522402 4.944300 5.868535 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144591 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665366 10.768232 6.001720 6.949230 22 C 6.075626 9.886380 11.546410 6.880396 7.850988 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249934 9.830228 5.534754 7.064554 25 C 4.973133 7.935805 8.914525 4.405283 6.053753 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629768 32 H 7.980747 6.887600 6.546448 4.704043 3.122217 33 H 6.737321 3.365110 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787048 37 H 4.427399 8.674007 11.298845 6.505010 7.192812 38 H 6.777673 10.747556 12.586807 7.899414 8.690901 39 H 7.115919 9.693867 9.668482 5.729902 7.404606 40 H 4.910858 7.321508 7.922408 3.570906 5.580758 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113805 2.312375 6.121509 3.364315 2.072953 45 H 3.469322 3.842016 6.736499 2.721302 2.045092 46 H 4.222538 4.647729 5.539692 2.600253 5.139531 47 H 3.519101 4.381246 6.627525 3.931325 5.937969 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063870 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613857 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980247 7.992138 2.304926 7.760409 7.300742 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133336 10.263324 6.471872 1.163200 8.976754 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440134 8.698769 3.724340 4.831488 7.622063 22 C 7.152780 9.406089 4.867705 3.508834 8.222290 23 C 7.085739 9.284321 5.075383 2.592365 8.052061 24 C 6.288177 8.430512 4.238762 3.509920 7.248392 25 C 5.472133 7.641856 2.858101 4.832864 6.568535 26 C 3.967340 4.235142 4.396090 11.257934 4.550649 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245076 6.664132 13.699681 6.073656 31 C 4.857159 4.749571 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967929 1.880402 8.087025 4.335211 35 H 5.083897 6.090365 3.317868 10.925758 6.120402 36 H 6.843266 8.883926 3.348751 7.721523 8.153140 37 H 6.801970 9.024279 4.065719 5.637403 8.015098 38 H 7.972921 10.212813 5.828339 3.488893 9.013644 39 H 6.562266 8.578230 4.881151 3.491349 7.393103 40 H 5.092120 7.138234 2.510734 5.649224 6.155660 41 H 4.081890 4.318743 4.905997 10.595722 4.390999 42 H 7.004633 5.974123 8.264397 14.814770 6.922390 43 H 6.641727 5.939030 7.426099 14.617252 6.859179 44 H 3.260949 3.970291 4.054736 10.892420 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843786 2.960709 9.583032 6.568126 47 H 6.614492 7.835277 3.473845 10.542458 7.681383 48 H 6.030952 6.810604 4.158686 11.273439 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159673 4.731829 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890328 9.230017 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284058 6.321245 6.463219 6.130105 6.765056 22 C 9.153050 7.397241 7.524126 7.324426 7.873303 23 C 9.153328 7.595889 7.556896 7.515571 7.904607 24 C 8.280389 6.770129 6.534345 6.570258 6.832686 25 C 7.315918 5.579847 5.285417 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078755 5.685369 5.840860 4.953359 5.698313 37 H 8.525729 6.466288 6.754295 6.299339 7.053585 38 H 9.985272 8.252212 8.484232 8.258635 8.859308 39 H 8.535092 7.239707 6.881959 7.045995 7.166435 40 H 6.780984 5.113727 4.579155 4.582310 4.737378 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497480 30 C 5.864280 8.200380 7.933933 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746702 7.906513 7.008221 8.765022 7.076465 33 H 5.678326 7.567044 7.153442 11.179732 8.001357 34 H 2.419864 4.139243 3.115770 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638178 13.544644 9.826012 44 H 3.363224 5.083678 4.955435 9.800543 6.064514 45 H 2.555789 3.869156 3.483053 8.044731 4.413088 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001892 8.952577 7.852909 6.652486 27 C 8.630672 9.525105 9.274490 8.063501 6.994396 28 C 10.016982 10.909593 10.633863 9.402277 8.360072 29 C 10.782015 11.775734 11.626897 10.449287 9.323773 30 C 10.267604 11.364496 11.379545 10.294638 9.076263 31 C 8.911614 10.034994 10.112534 9.078767 7.825619 32 H 7.833468 8.262534 7.985593 7.237056 6.752423 33 H 9.006924 9.962043 10.018096 9.125031 8.078436 34 H 5.034708 5.924443 5.771269 4.663894 3.474752 35 H 6.797647 8.063938 8.384045 7.524718 6.151404 36 H 2.939966 4.261353 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312913 6.347467 42 H 11.860689 12.842012 12.663805 11.466464 10.364417 43 H 11.002195 12.151952 12.249964 11.210278 9.958388 44 H 7.010174 8.165089 8.485535 7.726581 6.498091 45 H 5.332083 6.430284 6.739187 6.041078 4.859703 46 H 6.416950 7.395894 7.258200 6.091579 4.864233 47 H 6.812177 7.961319 8.093341 7.110850 5.799144 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996522 7.068749 33 H 3.021515 3.488307 3.856530 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273010 9.075957 10.449131 11.099911 10.460574 38 H 9.977477 10.544063 11.929451 12.766768 12.311219 39 H 8.079426 8.103791 9.386959 10.526628 10.514709 40 H 5.843054 6.072509 7.416228 8.426719 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962750 4.917605 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827502 8.709907 8.492797 5.178799 5.218629 37 H 9.080948 8.294855 9.184138 5.563694 6.814661 38 H 10.967057 9.010671 10.799592 6.946748 8.936826 39 H 9.377419 7.290301 9.403241 4.963152 8.061238 40 H 7.075581 6.407607 7.500525 2.706087 5.604045 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735927 9.997385 7.251296 5.383617 42 H 11.086560 12.184448 13.837479 11.501703 9.447804 43 H 9.711802 11.111812 13.067871 11.482261 9.190508 44 H 5.969970 7.012806 8.966399 8.252770 6.073737 45 H 4.768271 5.425285 7.242658 6.626270 4.572220 46 H 5.815619 6.862956 8.427188 6.311188 3.969902 47 H 5.433517 7.013000 8.901681 7.516317 5.117762 48 H 6.732514 8.112567 9.909021 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759627 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950514523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406571534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3454 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000311 -0.000003121 -0.000002007 2 9 -0.000000490 -0.000001488 -0.000000909 3 9 0.000002272 0.000002944 0.000001402 4 8 0.000000657 0.000000843 0.000000393 5 7 -0.000002043 0.000000748 0.000001006 6 7 -0.000002374 0.000001509 0.000001521 7 7 -0.000002878 0.000002357 0.000002174 8 7 0.000000370 -0.000000956 -0.000000705 9 7 0.000000044 0.000001682 0.000001152 10 6 -0.000002754 0.000002243 0.000002181 11 6 -0.000002496 0.000001148 0.000001328 12 6 -0.000001393 -0.000000287 0.000000116 13 6 0.000000073 -0.000000128 -0.000000107 14 6 0.000000846 -0.000001232 -0.000001048 15 6 0.000002362 -0.000001101 -0.000001288 16 6 0.000000450 -0.000001751 -0.000001154 17 6 -0.000000337 -0.000002761 -0.000001704 18 6 0.000000030 -0.000001550 -0.000001011 19 6 -0.000000101 0.000001237 0.000000674 20 6 -0.000000043 -0.000000816 -0.000000620 21 6 -0.000000774 -0.000001338 -0.000000681 22 6 -0.000000780 -0.000000664 -0.000000248 23 6 0.000000059 0.000000443 0.000000329 24 6 0.000000742 0.000000963 0.000000506 25 6 0.000000715 0.000000327 0.000000036 26 6 0.000000627 0.000000271 0.000000039 27 6 0.000001222 0.000001445 0.000000700 28 6 0.000001557 0.000001860 0.000000829 29 6 0.000001255 0.000001120 0.000000451 30 6 0.000000509 -0.000000004 -0.000000095 31 6 0.000000239 -0.000000404 -0.000000355 32 1 -0.000003073 0.000003100 0.000002771 33 1 -0.000002284 0.000000845 0.000001095 34 1 0.000000552 0.000000496 0.000000135 35 1 0.000000412 -0.000001983 -0.000001379 36 1 -0.000000811 -0.000003383 -0.000002039 37 1 -0.000001429 -0.000002199 -0.000001086 38 1 -0.000001387 -0.000001026 -0.000000351 39 1 0.000001349 0.000001854 0.000000889 40 1 0.000001344 0.000000651 0.000000138 41 1 0.000001542 0.000002034 0.000000975 42 1 0.000001504 0.000001470 0.000000607 43 1 0.000000240 -0.000000602 -0.000000452 44 1 -0.000001853 -0.000001039 -0.000000186 45 1 -0.000001748 -0.000000684 -0.000000056 46 1 0.000002824 -0.000000348 -0.000000885 47 1 0.000002842 -0.000001884 -0.000001901 48 1 0.000002719 -0.000000838 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000030 Search for a local minimum. Step number 206 out of a maximum of 270 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 206 DE= 1.32D-11 DEPred=-6.83D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.89755794D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.257710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486243 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101564 10.866824 5.939413 7 7 0 2.715610 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051864 11.684260 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374617 7.097056 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295688 8.059297 18 6 0 -0.887685 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089401 6.421203 10.051807 22 6 0 0.857892 5.858328 10.892274 23 6 0 2.035993 5.322358 10.351026 24 6 0 2.253850 5.357336 8.966504 25 6 0 1.297098 5.919472 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385400 10.606020 0.126386 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021025 11.717450 5.999918 33 1 0 0.817817 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102791 8.976853 37 1 0 -0.985810 6.855596 10.483150 38 1 0 0.698107 5.838309 11.965387 39 1 0 3.166914 4.942177 8.552160 40 1 0 1.457197 5.942100 7.062408 41 1 0 1.969912 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550721 0.427230 44 1 0 -0.972772 11.058205 4.869080 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907171 5.167368 6.061644 3.048718 1.349074 7 N 7.601609 5.285949 5.338775 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741040 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944305 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868541 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429882 4.688937 5.977464 21 C 4.701046 8.665378 10.768242 6.001732 6.949253 22 C 6.075625 9.886391 11.546419 6.880407 7.851008 23 C 6.760274 10.151404 11.120801 6.682555 7.904205 24 C 6.290455 9.249930 9.830220 5.534748 7.064538 25 C 4.973135 7.935800 8.914515 4.405274 6.053735 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546457 4.704042 3.122217 33 H 6.737327 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787054 37 H 4.427397 8.674028 11.298862 6.505028 7.192852 38 H 6.777672 10.747572 12.586822 7.899430 8.690932 39 H 7.115921 9.693857 9.668466 5.729888 7.404576 40 H 4.910862 7.321495 7.922388 3.570884 5.580720 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113809 2.312376 6.121513 3.364315 2.072954 45 H 3.469328 3.842017 6.736500 2.721301 2.045092 46 H 4.222536 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645655 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980251 7.992144 2.304925 7.760410 7.300747 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133339 10.263324 6.471873 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389838 6.772982 21 C 6.440159 8.698795 3.724343 4.831487 7.622089 22 C 7.152803 9.406112 4.867707 3.508834 8.222313 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288158 8.430489 4.238761 3.509921 7.248368 25 C 5.472111 7.641831 2.858099 4.832865 6.568510 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602550 28 C 5.365832 4.786299 6.515091 12.719896 5.417924 29 C 6.066673 5.267329 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843271 8.883933 3.348751 7.721525 8.153146 37 H 6.802012 9.024324 4.065724 5.637402 8.015143 38 H 7.972955 10.212850 5.828342 3.488893 9.013682 39 H 6.562230 8.578188 4.881148 3.491350 7.393060 40 H 5.092075 7.138186 2.510730 5.649224 6.155611 41 H 4.081897 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284082 6.321264 6.463231 6.130109 6.765053 22 C 9.153071 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595892 7.556899 7.515573 7.904609 24 C 8.280370 6.770118 6.534339 6.570257 6.832691 25 C 7.315897 5.579833 5.285409 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685375 5.840863 4.953359 5.698310 37 H 8.525771 6.466320 6.754314 6.299346 7.053581 38 H 9.985306 8.252236 8.484247 8.258639 8.859305 39 H 8.535056 7.239686 6.881946 7.045992 7.166442 40 H 6.780942 5.113698 4.579137 4.582306 4.737387 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099553 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424510 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976719 8.525327 12.815136 9.497482 30 C 5.864281 8.200382 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567051 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605401 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800545 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799409 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597923 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001902 8.952579 7.852903 6.652478 27 C 8.630683 9.525115 9.274492 8.063493 6.994387 28 C 10.016992 10.909603 10.633865 9.402270 8.360063 29 C 10.782026 11.775745 11.626900 10.449280 9.323765 30 C 10.267615 11.364507 11.379548 10.294632 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985593 7.237029 6.752395 33 H 9.006947 9.962063 10.018098 9.125013 8.078417 34 H 5.034719 5.924453 5.771272 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575010 7.312905 6.347457 42 H 11.860700 12.842022 12.663808 11.466457 10.364409 43 H 11.002207 12.151962 12.249967 11.210273 9.958382 44 H 7.010191 8.165104 8.485537 7.726570 6.498079 45 H 5.332103 6.430301 6.739190 6.041066 4.859687 46 H 6.416948 7.395893 7.258202 6.091586 4.864240 47 H 6.812167 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208423 6.996529 7.068753 33 H 3.021510 3.488302 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291474 9.588155 10.018417 9.197711 37 H 8.273030 9.075975 10.449149 11.099930 10.460594 38 H 9.977492 10.544079 11.929466 12.766784 12.311235 39 H 8.079413 8.103776 9.386944 10.526614 10.514696 40 H 5.843036 6.072489 7.416209 8.426701 8.268101 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493331 5.259846 47 H 4.009939 4.749545 5.680970 6.004335 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709913 8.492806 5.178801 5.218628 37 H 9.080968 8.294901 9.184178 5.563711 6.814668 38 H 10.967073 9.010711 10.799624 6.946762 8.936831 39 H 9.377407 7.290252 9.403208 4.963140 8.061234 40 H 7.075565 6.407556 7.500488 2.706064 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756101 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550677 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747798 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325003 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303564 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997400 7.251280 5.383595 42 H 11.086561 12.184467 13.837495 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190494 44 H 5.969975 7.012836 8.966422 8.252750 6.073711 45 H 4.768278 5.425320 7.242682 6.626248 4.572189 46 H 5.815617 6.862952 8.427186 6.311197 3.969915 47 H 5.433510 7.012985 8.901669 7.516328 5.117778 48 H 6.732510 8.112565 9.909020 8.020441 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947976886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404034046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3298 1946. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000121 -0.000003199 -0.000002015 2 9 -0.000000448 -0.000001539 -0.000000858 3 9 0.000002231 0.000002963 0.000001422 4 8 0.000000679 0.000000795 0.000000359 5 7 -0.000002169 0.000000717 0.000000894 6 7 -0.000002205 0.000001350 0.000001513 7 7 -0.000002909 0.000002154 0.000002183 8 7 0.000000539 -0.000000964 -0.000000788 9 7 0.000000006 0.000001725 0.000001114 10 6 -0.000002814 0.000002498 0.000002174 11 6 -0.000002257 0.000001379 0.000001411 12 6 -0.000001535 -0.000000435 0.000000097 13 6 0.000000247 -0.000000099 -0.000000098 14 6 0.000000761 -0.000001327 -0.000000994 15 6 0.000002422 -0.000001055 -0.000001249 16 6 0.000000229 -0.000001584 -0.000001263 17 6 -0.000000505 -0.000002708 -0.000001716 18 6 -0.000000129 -0.000001525 -0.000000922 19 6 -0.000000049 0.000001177 0.000000710 20 6 -0.000000010 -0.000000875 -0.000000487 21 6 -0.000000791 -0.000001294 -0.000000612 22 6 -0.000000690 -0.000000690 -0.000000279 23 6 -0.000000042 0.000000503 0.000000342 24 6 0.000000762 0.000000936 0.000000512 25 6 0.000000809 0.000000233 0.000000013 26 6 0.000000500 0.000000352 0.000000106 27 6 0.000001317 0.000001457 0.000000606 28 6 0.000001612 0.000001831 0.000000839 29 6 0.000001216 0.000001145 0.000000463 30 6 0.000000577 -0.000000017 -0.000000177 31 6 0.000000171 -0.000000374 -0.000000271 32 1 -0.000003116 0.000003093 0.000002749 33 1 -0.000002330 0.000000807 0.000001084 34 1 0.000000571 0.000000460 0.000000236 35 1 0.000000372 -0.000001959 -0.000001392 36 1 -0.000000729 -0.000003406 -0.000002062 37 1 -0.000001420 -0.000002148 -0.000001107 38 1 -0.000001381 -0.000000994 -0.000000359 39 1 0.000001332 0.000001829 0.000000882 40 1 0.000001318 0.000000654 0.000000069 41 1 0.000001542 0.000002032 0.000000975 42 1 0.000001501 0.000001468 0.000000620 43 1 0.000000242 -0.000000608 -0.000000452 44 1 -0.000001887 -0.000000992 -0.000000276 45 1 -0.000001772 -0.000000685 0.000000000 46 1 0.000002805 -0.000000356 -0.000000896 47 1 0.000002829 -0.000001889 -0.000001906 48 1 0.000002721 -0.000000833 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001416 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 0.000000033 Search for a local minimum. Step number 207 out of a maximum of 270 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 207 DE= -2.73D-11 DEPred=-6.26D-12 R= 4.36D+00 Trust test= 4.36D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.75759032D-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= 2.67625260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001410 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15465 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.184098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995906 7.980907 6.702272 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456005 9.486255 0.047738 4 8 0 1.048790 8.394539 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866822 5.939412 7 7 0 2.715601 12.471328 4.466383 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272241 11.916707 10 6 0 3.051859 11.684264 5.520922 11 6 0 1.469568 12.101883 4.227249 12 6 0 -0.145207 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295689 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743804 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421228 10.051808 22 6 0 0.857904 5.858352 10.892275 23 6 0 2.035992 5.322357 10.351025 24 6 0 2.253838 5.357310 8.966499 25 6 0 1.297086 5.919448 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385404 10.606025 0.126390 30 6 0 -0.757882 10.929726 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717455 5.999918 33 1 0 0.817807 12.487735 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102792 8.976853 37 1 0 -0.985787 6.855641 10.483152 38 1 0 0.698129 5.838352 11.965390 39 1 0 3.166892 4.942132 8.552154 40 1 0 1.457175 5.942058 7.062402 41 1 0 1.969916 8.712424 2.474868 42 1 0 0.533519 10.963864 -0.886766 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494568 6.482806 3.647960 47 1 0 -2.270151 6.489640 3.598488 48 1 0 -1.344983 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411574 3.866806 5.493761 2.823405 0.000000 6 N 5.907169 5.167366 6.061635 3.048717 1.349074 7 N 7.601605 5.285948 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620228 13.034811 8.925612 10.063301 10 C 7.189291 5.813296 5.928072 3.984778 2.080283 11 C 6.561146 3.982411 5.028209 3.741046 1.345160 12 C 4.052702 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744772 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066156 20 C 3.980358 7.582250 9.429882 4.688935 5.977461 21 C 4.701046 8.665367 10.768233 6.001722 6.949233 22 C 6.075626 9.886381 11.546411 6.880397 7.850991 23 C 6.760273 10.151400 11.120799 6.682552 7.904203 24 C 6.290453 9.249934 9.830227 5.534754 7.064553 25 C 4.973133 7.935804 8.914524 4.405282 6.053752 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846446 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591253 1.356130 4.072672 3.683523 3.629767 32 H 7.980748 6.887600 6.546448 4.704043 3.122217 33 H 6.737321 3.365109 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221681 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674010 11.298847 6.505012 7.192817 38 H 6.777673 10.747558 12.586809 7.899416 8.690905 39 H 7.115919 9.693866 9.668480 5.729901 7.404604 40 H 4.910859 7.321506 7.922406 3.570904 5.580755 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885289 4.508963 2.598573 5.989638 6.014941 43 H 7.364745 2.559586 4.513732 5.765777 5.374233 44 H 4.113805 2.312375 6.121510 3.364315 2.072953 45 H 3.469323 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600252 5.139531 47 H 3.519101 4.381247 6.627524 3.931325 5.937969 48 H 4.645658 3.477943 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063871 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830599 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992139 2.304926 7.760409 7.300744 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133338 10.263325 6.471871 1.163200 8.976757 20 C 5.554457 7.784805 2.454832 5.389838 6.772981 21 C 6.440138 8.698773 3.724341 4.831487 7.622067 22 C 7.152784 9.406093 4.867705 3.508833 8.222294 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288177 8.430511 4.238762 3.509920 7.248391 25 C 5.472132 7.641855 2.858101 4.832864 6.568534 26 C 3.967339 4.235142 4.396091 11.257933 4.550648 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187959 13.816410 6.113392 30 C 5.836931 5.245075 6.664132 13.699681 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967929 1.880402 8.087025 4.335211 35 H 5.083898 6.090364 3.317868 10.925757 6.120402 36 H 6.843267 8.883927 3.348751 7.721523 8.153142 37 H 6.801976 9.024285 4.065720 5.637403 8.015105 38 H 7.972926 10.212819 5.828339 3.488893 9.013650 39 H 6.562264 8.578227 4.881150 3.491349 7.393101 40 H 5.092116 7.138230 2.510734 5.649224 6.155656 41 H 4.081890 4.318743 4.905997 10.595722 4.391000 42 H 7.004632 5.974122 8.264397 14.814770 6.922390 43 H 6.641726 5.939029 7.426099 14.617252 6.859178 44 H 3.260949 3.970292 4.054736 10.892420 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843785 2.960709 9.583032 6.568127 47 H 6.614493 7.835276 3.473845 10.542457 7.681383 48 H 6.030952 6.810604 4.158686 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611851 4.330136 4.227554 3.662337 4.346442 19 C 10.264088 8.881978 8.853047 8.890328 9.230017 20 C 7.309187 5.297181 5.226715 4.916640 5.465132 21 C 8.284062 6.321247 6.463220 6.130105 6.765055 22 C 9.153054 7.397243 7.524127 7.324427 7.873303 23 C 9.153329 7.595889 7.556897 7.515571 7.904607 24 C 8.280388 6.770128 6.534344 6.570257 6.832686 25 C 7.315917 5.579845 5.285416 5.210334 5.525034 26 C 3.187444 2.502641 1.520224 2.534738 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497783 5.047838 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525734 6.466291 6.754297 6.299340 7.053585 38 H 9.985277 8.252215 8.484233 8.258635 8.859307 39 H 8.535089 7.239705 6.881957 7.045994 7.166435 40 H 6.780980 5.113723 4.579153 4.582310 4.737378 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878645 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976718 8.525326 12.815133 9.497481 30 C 5.864280 8.200380 7.933934 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746703 7.906515 7.008223 8.765025 7.076467 33 H 5.678326 7.567045 7.153443 11.179733 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363224 5.083678 4.955435 9.800543 6.064514 45 H 2.555789 3.869157 3.483054 8.044731 4.413089 46 H 2.756332 4.799410 4.170783 8.520712 5.052545 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952577 7.852908 6.652485 27 C 8.630673 9.525106 9.274490 8.063500 6.994395 28 C 10.016983 10.909594 10.633863 9.402276 8.360071 29 C 10.782017 11.775736 11.626897 10.449286 9.323772 30 C 10.267605 11.364497 11.379545 10.294637 9.076263 31 C 8.911616 10.034995 10.112534 9.078766 7.825618 32 H 7.833473 8.262539 7.985596 7.237056 6.752422 33 H 9.006927 9.962046 10.018097 9.125030 8.078435 34 H 5.034709 5.924444 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179263 8.957402 8.575009 7.312912 6.347466 42 H 11.860690 12.842013 12.663805 11.466463 10.364416 43 H 11.002196 12.151953 12.249964 11.210278 9.958388 44 H 7.010176 8.165091 8.485535 7.726580 6.498090 45 H 5.332085 6.430286 6.739188 6.041077 4.859701 46 H 6.416949 7.395893 7.258199 6.091579 4.864234 47 H 6.812176 7.961318 8.093341 7.110850 5.799144 48 H 7.819360 8.911867 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996521 7.068748 33 H 3.021515 3.488307 3.856530 3.849268 3.420097 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273013 9.075959 10.449133 11.099913 10.460576 38 H 9.977479 10.544065 11.929452 12.766770 12.311221 39 H 8.079425 8.103789 9.386957 10.526627 10.514707 40 H 5.843051 6.072507 7.416226 8.426716 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330320 3.686168 4.787801 5.493336 5.259850 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917605 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827502 8.709909 8.492798 5.178799 5.218629 37 H 9.080951 8.294862 9.184143 5.563696 6.814662 38 H 10.967058 9.010677 10.799596 6.946750 8.936826 39 H 9.377418 7.290298 9.403238 4.963150 8.061238 40 H 7.075579 6.407604 7.500522 2.706084 5.604044 41 H 3.371138 5.065887 4.067402 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070354 43 H 2.137623 7.874460 3.951329 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621642 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735929 9.997387 7.251294 5.383615 42 H 11.086560 12.184450 13.837481 11.501701 9.447802 43 H 9.711802 11.111814 13.067872 11.482259 9.190506 44 H 5.969970 7.012809 8.966402 8.252768 6.073734 45 H 4.768271 5.425289 7.242660 6.626268 4.572217 46 H 5.815619 6.862956 8.427188 6.311188 3.969903 47 H 5.433516 7.012998 8.901680 7.516317 5.117764 48 H 6.732513 8.112567 9.909020 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457598 6.095055 4.759626 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950291825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406348843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000017 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2435 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3367 639. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000323 -0.000003117 -0.000002022 2 9 -0.000000471 -0.000001494 -0.000000916 3 9 0.000002271 0.000002943 0.000001399 4 8 0.000000655 0.000000846 0.000000383 5 7 -0.000002027 0.000000759 0.000000991 6 7 -0.000002382 0.000001514 0.000001502 7 7 -0.000002868 0.000002370 0.000002147 8 7 0.000000364 -0.000000965 -0.000000665 9 7 0.000000015 0.000001701 0.000001126 10 6 -0.000002764 0.000002224 0.000002216 11 6 -0.000002520 0.000001130 0.000001349 12 6 -0.000001394 -0.000000288 0.000000116 13 6 0.000000092 -0.000000104 -0.000000113 14 6 0.000000837 -0.000001244 -0.000001044 15 6 0.000002369 -0.000001101 -0.000001288 16 6 0.000000449 -0.000001751 -0.000001131 17 6 -0.000000306 -0.000002768 -0.000001716 18 6 0.000000057 -0.000001554 -0.000001029 19 6 0.000000100 0.000001116 0.000000850 20 6 -0.000000050 -0.000000812 -0.000000625 21 6 -0.000000795 -0.000001323 -0.000000735 22 6 -0.000000904 -0.000000607 -0.000000207 23 6 0.000000004 0.000000474 0.000000291 24 6 0.000000746 0.000000980 0.000000349 25 6 0.000000673 0.000000348 0.000000026 26 6 0.000000622 0.000000276 0.000000033 27 6 0.000001215 0.000001447 0.000000706 28 6 0.000001569 0.000001849 0.000000838 29 6 0.000001249 0.000001125 0.000000444 30 6 0.000000507 -0.000000003 -0.000000094 31 6 0.000000229 -0.000000408 -0.000000327 32 1 -0.000003063 0.000003104 0.000002773 33 1 -0.000002282 0.000000842 0.000001094 34 1 0.000000549 0.000000492 0.000000146 35 1 0.000000410 -0.000001980 -0.000001382 36 1 -0.000000813 -0.000003386 -0.000002032 37 1 -0.000001426 -0.000002212 -0.000001087 38 1 -0.000001385 -0.000001042 -0.000000322 39 1 0.000001380 0.000001850 0.000000892 40 1 0.000001350 0.000000658 0.000000157 41 1 0.000001538 0.000002036 0.000000972 42 1 0.000001504 0.000001471 0.000000603 43 1 0.000000240 -0.000000600 -0.000000454 44 1 -0.000001850 -0.000001042 -0.000000188 45 1 -0.000001746 -0.000000682 -0.000000060 46 1 0.000002819 -0.000000347 -0.000000886 47 1 0.000002839 -0.000001886 -0.000001902 48 1 0.000002719 -0.000000839 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 Search for a local minimum. Step number 208 out of a maximum of 270 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 208 DE= 4.46D-11 DEPred=-5.18D-12 R=-8.60D+00 Trust test=-8.60D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.54740362D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.187129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702274 2 9 0 -2.021071 10.794856 2.824871 3 9 0 2.455993 9.486236 0.047729 4 8 0 1.048789 8.394542 4.499217 5 7 0 1.085115 11.153081 5.099839 6 7 0 2.101566 10.866825 5.939413 7 7 0 2.715615 12.471317 4.466374 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815387 4.272243 11.916711 10 6 0 3.051868 11.684258 5.520919 11 6 0 1.469581 12.101876 4.227241 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387756 8.319440 4.369448 15 6 0 -1.374619 7.097059 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421190 10.051807 22 6 0 0.857885 5.858315 10.892274 23 6 0 2.035993 5.322359 10.351028 24 6 0 2.253857 5.357350 8.966506 25 6 0 1.297104 5.919486 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021028 11.717448 5.999916 33 1 0 0.817823 12.487726 3.456402 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102788 8.976852 37 1 0 -0.985822 6.855572 10.483149 38 1 0 0.698094 5.838285 11.965386 39 1 0 3.166926 4.942202 8.552164 40 1 0 1.457209 5.942124 7.062412 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533511 10.963852 -0.886773 43 1 0 -1.539962 11.550722 0.427230 44 1 0 -0.972770 11.058207 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494573 6.482812 3.647960 47 1 0 -2.270156 6.489648 3.598496 48 1 0 -1.344993 7.410126 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866806 5.493769 2.823403 0.000000 6 N 5.907175 5.167367 6.061649 3.048719 1.349074 7 N 7.601613 5.285948 5.338777 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345496 12.620233 13.034815 8.925616 10.063303 10 C 7.189297 5.813296 5.928084 3.984775 2.080283 11 C 6.561155 3.982411 5.028210 3.741038 1.345160 12 C 4.052710 3.007085 5.792980 2.422947 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744767 3.804663 5.649723 2.944306 5.024139 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868545 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505577 12.144594 7.892485 9.066158 20 C 3.980358 7.582255 9.429883 4.688938 5.977465 21 C 4.701045 8.665383 10.768247 6.001738 6.949264 22 C 6.075625 9.886395 11.546424 6.880412 7.851018 23 C 6.760274 10.151404 11.120802 6.682556 7.904206 24 C 6.290455 9.249927 9.830216 5.534744 7.064529 25 C 4.973136 7.935796 8.914511 4.405269 6.053725 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846447 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980753 6.887601 6.546463 4.704042 3.122217 33 H 6.737331 3.365109 4.828208 4.230244 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243008 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787059 37 H 4.427397 8.674037 11.298871 6.505038 7.192871 38 H 6.777671 10.747579 12.586830 7.899437 8.690948 39 H 7.115922 9.693851 9.668458 5.729881 7.404560 40 H 4.910864 7.321488 7.922378 3.570872 5.580700 41 H 6.562426 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113813 2.312376 6.121515 3.364315 2.072954 45 H 3.469332 3.842017 6.736501 2.721300 2.045092 46 H 4.222534 4.647729 5.539680 2.600253 5.139530 47 H 3.519092 4.381250 6.627517 3.931325 5.937969 48 H 4.645653 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063872 11.132917 7.617553 0.000000 10 C 1.321517 1.358158 5.693467 9.819729 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935291 4.233388 14 C 4.596665 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992148 2.304925 7.760411 7.300751 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133339 10.263323 6.471873 1.163200 8.976755 20 C 5.554460 7.784806 2.454832 5.389839 6.772983 21 C 6.440172 8.698807 3.724345 4.831487 7.622102 22 C 7.152814 9.406123 4.867708 3.508834 8.222325 23 C 7.085742 9.284322 5.075384 2.592364 8.052062 24 C 6.288147 8.430477 4.238760 3.509921 7.248355 25 C 5.472099 7.641819 2.858098 4.832865 6.568497 26 C 3.967345 4.235141 4.396091 11.257938 4.550652 27 C 4.298816 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719898 5.417927 29 C 6.066676 5.267331 7.187959 13.816415 6.113401 30 C 5.836938 5.245079 6.664133 13.699685 6.073662 31 C 4.857164 4.749571 5.331944 12.486024 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149867 6.099334 12.167842 3.146228 34 H 3.226171 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843275 8.883938 3.348751 7.721526 8.153151 37 H 6.802033 9.024346 4.065727 5.637402 8.015166 38 H 7.972972 10.212868 5.828343 3.488893 9.013701 39 H 6.562211 8.578166 4.881147 3.491350 7.393038 40 H 5.092053 7.138163 2.510728 5.649224 6.155586 41 H 4.081901 4.318743 4.905996 10.595727 4.391007 42 H 7.004643 5.974129 8.264397 14.814774 6.922400 43 H 6.641732 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892422 4.124868 45 H 2.521959 4.199696 2.742489 9.135010 3.758379 46 H 5.586614 6.843778 2.960712 9.583038 6.568124 47 H 6.614494 7.835273 3.473844 10.542458 7.681382 48 H 6.030957 6.810602 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321442 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731838 4.781987 3.914749 4.692565 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264087 8.881981 8.853051 8.890330 9.230020 20 C 7.309190 5.297185 5.226719 4.916641 5.465132 21 C 8.284094 6.321273 6.463236 6.130110 6.765052 22 C 9.153081 7.397265 7.524141 7.324431 7.873301 23 C 9.153329 7.595893 7.556900 7.515573 7.904610 24 C 8.280360 6.770112 6.534335 6.570256 6.832693 25 C 7.315886 5.579826 5.285405 5.210331 5.525041 26 C 3.187441 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047841 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562086 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819471 34 H 4.344881 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078767 5.685378 5.840864 4.953358 5.698308 37 H 8.525791 6.466335 6.754324 6.299349 7.053579 38 H 9.985322 8.252247 8.484254 8.258642 8.859303 39 H 8.535038 7.239674 6.881939 7.045990 7.166446 40 H 6.780921 5.113683 4.579127 4.582304 4.737392 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111662 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814728 4.228688 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878090 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645336 9.045848 31 C 4.513292 6.828556 6.574302 11.409051 7.713495 32 H 6.746702 7.906521 7.008225 8.765022 7.076468 33 H 5.678327 7.567055 7.153448 11.179734 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544648 9.826015 44 H 3.363226 5.083686 4.955440 9.800545 6.064517 45 H 2.555791 3.869167 3.483060 8.044733 4.413093 46 H 2.756332 4.799407 4.170784 8.520718 5.052546 47 H 2.703540 4.533559 4.422007 9.434063 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525120 9.274493 8.063489 6.994383 28 C 10.016997 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626901 10.449277 9.323761 30 C 10.267621 11.364512 11.379549 10.294628 9.076253 31 C 8.911631 10.035009 10.112538 9.078758 7.825608 32 H 7.833508 8.262571 7.985593 7.237016 6.752382 33 H 9.006958 9.962073 10.018098 9.125004 8.078407 34 H 5.034724 5.924457 5.771273 4.663885 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842027 12.663809 11.466453 10.364405 43 H 11.002212 12.151967 12.249968 11.210270 9.958378 44 H 7.010200 8.165111 8.485537 7.726564 6.498072 45 H 5.332112 6.430308 6.739190 6.041058 4.859679 46 H 6.416947 7.395892 7.258204 6.091589 4.864244 47 H 6.812163 7.961308 8.093341 7.110860 5.799155 48 H 7.819359 8.911868 8.890888 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208427 6.996532 7.068755 33 H 3.021508 3.488299 3.856524 3.849264 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273039 9.075984 10.449158 11.099939 10.460603 38 H 9.977500 10.544086 11.929474 12.766792 12.311243 39 H 8.079406 8.103768 9.386936 10.526607 10.514689 40 H 5.843027 6.072479 7.416200 8.426692 8.268093 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100333 4.723514 3.483237 0.000000 36 H 7.827506 8.709917 8.492810 5.178803 5.218628 37 H 9.080978 8.294925 9.184197 5.563720 6.814671 38 H 10.967080 9.010731 10.799639 6.946768 8.936833 39 H 9.377401 7.290228 9.403192 4.963133 8.061232 40 H 7.075557 6.407530 7.500469 2.706052 5.604038 41 H 3.371138 5.065897 4.067394 3.174847 4.530688 42 H 3.392059 7.756105 4.611528 6.933901 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639878 2.570029 45 H 4.094747 4.608418 3.796235 2.550676 3.053242 46 H 4.261331 7.302312 6.149639 2.621643 3.063677 47 H 4.435082 8.525005 6.747796 3.870362 2.518517 48 H 3.081858 7.766876 5.619697 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735953 9.997408 7.251272 5.383585 42 H 11.086561 12.184476 13.837503 11.501681 9.447778 43 H 9.711805 11.111841 13.067894 11.482242 9.190486 44 H 5.969978 7.012851 8.966432 8.252739 6.073698 45 H 4.768282 5.425336 7.242694 6.626236 4.572174 46 H 5.815616 6.862950 8.427184 6.311202 3.969921 47 H 5.433506 7.012978 8.901664 7.516334 5.117787 48 H 6.732508 8.112564 9.909019 8.020445 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504921 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946915100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402972312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000180 -0.000003187 -0.000002042 2 9 -0.000000451 -0.000001540 -0.000000856 3 9 0.000002229 0.000002967 0.000001416 4 8 0.000000641 0.000000794 0.000000355 5 7 -0.000002057 0.000000663 0.000000930 6 7 -0.000002294 0.000001388 0.000001385 7 7 -0.000002820 0.000002211 0.000002108 8 7 0.000000458 -0.000000962 -0.000000722 9 7 -0.000000027 0.000001749 0.000001083 10 6 -0.000002847 0.000002441 0.000002287 11 6 -0.000002378 0.000001340 0.000001491 12 6 -0.000001517 -0.000000425 0.000000119 13 6 0.000000307 -0.000000062 -0.000000116 14 6 0.000000725 -0.000001354 -0.000000998 15 6 0.000002448 -0.000001044 -0.000001241 16 6 0.000000355 -0.000001614 -0.000001206 17 6 -0.000000523 -0.000002721 -0.000001658 18 6 -0.000000039 -0.000001488 -0.000001118 19 6 0.000000008 0.000001138 0.000000759 20 6 -0.000000009 -0.000000898 -0.000000445 21 6 -0.000000791 -0.000001282 -0.000000643 22 6 -0.000000672 -0.000000703 -0.000000275 23 6 -0.000000092 0.000000534 0.000000310 24 6 0.000000754 0.000000945 0.000000492 25 6 0.000000793 0.000000227 0.000000024 26 6 0.000000485 0.000000369 0.000000114 27 6 0.000001293 0.000001472 0.000000614 28 6 0.000001635 0.000001809 0.000000857 29 6 0.000001198 0.000001160 0.000000457 30 6 0.000000573 -0.000000016 -0.000000181 31 6 0.000000217 -0.000000407 -0.000000246 32 1 -0.000003098 0.000003107 0.000002740 33 1 -0.000002332 0.000000811 0.000001062 34 1 0.000000573 0.000000461 0.000000245 35 1 0.000000361 -0.000001961 -0.000001394 36 1 -0.000000735 -0.000003417 -0.000002041 37 1 -0.000001425 -0.000002144 -0.000001103 38 1 -0.000001378 -0.000001000 -0.000000350 39 1 0.000001338 0.000001828 0.000000892 40 1 0.000001317 0.000000659 0.000000081 41 1 0.000001541 0.000002035 0.000000968 42 1 0.000001502 0.000001469 0.000000615 43 1 0.000000243 -0.000000606 -0.000000457 44 1 -0.000001880 -0.000000995 -0.000000290 45 1 -0.000001779 -0.000000669 -0.000000016 46 1 0.000002789 -0.000000352 -0.000000900 47 1 0.000002821 -0.000001896 -0.000001909 48 1 0.000002719 -0.000000836 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000031 Search for a local minimum. Step number 209 out of a maximum of 270 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 209 DE= -1.41D-11 DEPred=-1.19D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.77849284D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001467 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 -1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33853 -0.00000 0.00000 -0.00000 -0.00000 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00000 -0.00000 -1.81029 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 -0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.775673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456000 9.486249 0.047734 4 8 0 1.048789 8.394539 4.499217 5 7 0 1.085111 11.153078 5.099841 6 7 0 2.101564 10.866820 5.939413 7 7 0 2.715608 12.471323 4.466382 8 7 0 -0.528667 7.361638 6.475025 9 7 0 3.815388 4.272246 11.916710 10 6 0 3.051863 11.684259 5.520923 11 6 0 1.469574 12.101880 4.227248 12 6 0 -0.145205 10.402452 5.142132 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374616 7.097055 3.444431 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036533 7.763087 19 6 0 3.017361 4.743807 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089395 6.421216 10.051807 22 6 0 0.857898 5.858341 10.892275 23 6 0 2.035993 5.322360 10.351026 24 6 0 2.253845 5.357325 8.966502 25 6 0 1.297092 5.919461 8.134984 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028192 28 6 0 1.343972 9.807273 0.734076 29 6 0 0.385401 10.606023 0.126389 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449181 2.143917 32 1 0 4.021023 11.717449 5.999919 33 1 0 0.817814 12.487732 3.456411 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952913 4.122442 36 1 0 -2.739549 7.102787 8.976851 37 1 0 -0.985799 6.855619 10.483151 38 1 0 0.698118 5.838332 11.965388 39 1 0 3.166904 4.942157 8.552158 40 1 0 1.457186 5.942080 7.062405 41 1 0 1.969913 8.712421 2.474865 42 1 0 0.533515 10.963861 -0.886768 43 1 0 -1.539961 11.550722 0.427232 44 1 0 -0.972772 11.058203 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494571 6.482808 3.647959 47 1 0 -2.270154 6.489644 3.598490 48 1 0 -1.344987 7.410123 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866806 5.493764 2.823404 0.000000 6 N 5.907172 5.167367 6.061640 3.048717 1.349074 7 N 7.601609 5.285949 5.338775 4.404490 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344012 9 N 9.345494 12.620228 13.034813 8.925613 10.063298 10 C 7.189294 5.813296 5.928077 3.984777 2.080283 11 C 6.561152 3.982411 5.028210 3.741043 1.345160 12 C 4.052707 3.007084 5.792978 2.422948 1.441841 13 C 4.016827 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441155 3.831199 15 C 3.744769 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944301 5.868540 18 C 2.542001 6.308367 8.758312 4.030753 5.284956 19 C 8.184973 11.505573 12.144592 7.892482 9.066154 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665371 10.768238 6.001727 6.949242 22 C 6.075625 9.886384 11.546416 6.880401 7.850997 23 C 6.760273 10.151400 11.120800 6.682553 7.904201 24 C 6.290454 9.249931 9.830224 5.534750 7.064543 25 C 4.973134 7.935801 8.914520 4.405277 6.053741 26 C 5.253766 2.376527 3.627470 2.356603 2.962340 27 C 6.423370 3.627006 2.350987 2.645775 3.574698 28 C 7.601942 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923782 2.347130 3.613629 4.795718 4.636490 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980751 6.887600 6.546454 4.704043 3.122217 33 H 6.737327 3.365110 4.828213 4.230251 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787054 37 H 4.427398 8.674017 11.298855 6.505020 7.192833 38 H 6.777672 10.747563 12.586816 7.899422 8.690917 39 H 7.115920 9.693861 9.668474 5.729894 7.404587 40 H 4.910860 7.321500 7.922397 3.570893 5.580735 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113810 2.312374 6.121511 3.364315 2.072954 45 H 3.469328 3.842015 6.736500 2.721302 2.045092 46 H 4.222535 4.647729 5.539688 2.600253 5.139531 47 H 3.519096 4.381247 6.627521 3.931325 5.937969 48 H 4.645655 3.477943 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377214 0.000000 9 N 9.063867 11.132914 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222025 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339883 2.937315 9.935287 4.233389 14 C 4.596665 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980251 7.992143 2.304926 7.760410 7.300746 18 C 5.189654 7.306773 1.376115 6.856585 6.492204 19 C 8.133334 10.263321 6.471872 1.163200 8.976751 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440147 8.698782 3.724342 4.831487 7.622076 22 C 7.152791 9.406100 4.867706 3.508833 8.222301 23 C 7.085737 9.284319 5.075383 2.592364 8.052059 24 C 6.288163 8.430496 4.238762 3.509920 7.248375 25 C 5.472118 7.641841 2.858100 4.832864 6.568519 26 C 3.967341 4.235142 4.396090 11.257934 4.550650 27 C 4.298809 4.257278 5.160078 11.410079 4.602548 28 C 5.365829 4.786299 6.515091 12.719895 5.417921 29 C 6.066670 5.267329 7.187958 13.816411 6.113396 30 C 5.836934 5.245077 6.664132 13.699681 6.073659 31 C 4.857161 4.749571 5.331943 12.486020 5.343218 32 H 2.100370 2.150389 6.316527 9.512190 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226169 4.967926 1.880402 8.087026 4.335209 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843271 8.883932 3.348751 7.721524 8.153146 37 H 6.801992 9.024303 4.065722 5.637403 8.015122 38 H 7.972938 10.212832 5.828340 3.488893 9.013663 39 H 6.562243 8.578204 4.881149 3.491349 7.393076 40 H 5.092093 7.138206 2.510732 5.649224 6.155631 41 H 4.081894 4.318743 4.905997 10.595724 4.391002 42 H 7.004637 5.974126 8.264396 14.814771 6.922395 43 H 6.641728 5.939032 7.426099 14.617253 6.859181 44 H 3.260949 3.970292 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843783 2.960711 9.583036 6.568126 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030953 6.810603 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731834 4.781986 3.914749 4.692567 18 C 6.611852 4.330138 4.227555 3.662337 4.346442 19 C 10.264084 8.881977 8.853048 8.890328 9.230019 20 C 7.309186 5.297182 5.226716 4.916640 5.465133 21 C 8.284070 6.321255 6.463225 6.130107 6.765055 22 C 9.153060 7.397249 7.524131 7.324428 7.873303 23 C 9.153326 7.595889 7.556897 7.515572 7.904609 24 C 8.280376 6.770122 6.534341 6.570257 6.832690 25 C 7.315905 5.579838 5.285412 5.210333 5.525038 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668440 31 C 3.562087 3.092217 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685374 5.840862 4.953359 5.698310 37 H 8.525751 6.466305 6.754305 6.299342 7.053583 38 H 9.985289 8.252224 8.484239 8.258637 8.859307 39 H 8.535070 7.239694 6.881951 7.045994 7.166440 40 H 6.780959 5.113710 4.579144 4.582308 4.737384 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878647 5.049173 4.694440 5.099552 5.382006 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577029 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045846 31 C 4.513290 6.828553 6.574300 11.409047 7.713492 32 H 6.746702 7.906517 7.008222 8.765018 7.076465 33 H 5.678326 7.567049 7.153444 11.179731 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655015 6.844925 42 H 7.644939 10.048281 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544644 9.826012 44 H 3.363226 5.083682 4.955437 9.800542 6.064515 45 H 2.555790 3.869162 3.483056 8.044730 4.413089 46 H 2.756332 4.799408 4.170783 8.520716 5.052546 47 H 2.703542 4.533564 4.422011 9.434065 5.597926 48 H 3.435153 5.727330 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952577 7.852905 6.652481 27 C 8.630678 9.525111 9.274491 8.063496 6.994391 28 C 10.016987 10.909598 10.633864 9.402273 8.360067 29 C 10.782021 11.775740 11.626898 10.449283 9.323768 30 C 10.267609 11.364501 11.379545 10.294634 9.076259 31 C 8.911620 10.034999 10.112534 9.078763 7.825614 32 H 7.833481 8.262546 7.985590 7.237038 6.752405 33 H 9.006935 9.962053 10.018095 9.125020 8.078424 34 H 5.034714 5.924448 5.771270 4.663890 3.474747 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575010 7.312909 6.347461 42 H 11.860694 12.842017 12.663806 11.466460 10.364412 43 H 11.002200 12.151956 12.249964 11.210275 9.958384 44 H 7.010183 8.165097 8.485535 7.726574 6.498084 45 H 5.332093 6.430292 6.739187 6.041070 4.859693 46 H 6.416949 7.395894 7.258202 6.091584 4.864238 47 H 6.812173 7.961316 8.093343 7.110855 5.799150 48 H 7.819360 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426510 6.208420 6.996526 7.068751 33 H 3.021513 3.488305 3.856529 3.849268 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273021 9.075966 10.449141 11.099921 10.460584 38 H 9.977485 10.544072 11.929459 12.766777 12.311227 39 H 8.079419 8.103782 9.386951 10.526620 10.514701 40 H 5.843043 6.072498 7.416218 8.426709 8.268108 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962748 4.917603 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827504 8.709913 8.492804 5.178801 5.218629 37 H 9.080958 8.294880 9.184159 5.563703 6.814664 38 H 10.967064 9.010691 10.799608 6.946755 8.936828 39 H 9.377412 7.290270 9.403221 4.963144 8.061236 40 H 7.075572 6.407576 7.500503 2.706073 5.604043 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756098 4.611531 6.933902 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571485 44 H 2.793323 5.162500 2.691725 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261333 7.302313 6.149646 2.621643 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766874 5.619702 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735936 9.997394 7.251288 5.383605 42 H 11.086561 12.184458 13.837488 11.501695 9.447794 43 H 9.711803 11.111822 13.067878 11.482253 9.190500 44 H 5.969975 7.012822 8.966411 8.252758 6.073722 45 H 4.768277 5.425303 7.242670 6.626256 4.572202 46 H 5.815617 6.862954 8.427188 6.311195 3.969910 47 H 5.433512 7.012992 8.901676 7.516325 5.117773 48 H 6.732511 8.112566 9.909021 8.020440 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524344 6.457596 6.095053 4.759627 4.397999 47 H 4.917463 6.927967 6.017024 4.916231 4.842945 48 H 3.562377 5.190804 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949557548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405614631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3139 1605. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000003126 -0.000002017 2 9 -0.000000499 -0.000001486 -0.000000905 3 9 0.000002269 0.000002948 0.000001400 4 8 0.000000631 0.000000839 0.000000385 5 7 -0.000001968 0.000000695 0.000001043 6 7 -0.000002442 0.000001541 0.000001437 7 7 -0.000002815 0.000002395 0.000002159 8 7 0.000000341 -0.000000955 -0.000000684 9 7 0.000000044 0.000001684 0.000001151 10 6 -0.000002763 0.000002213 0.000002226 11 6 -0.000002572 0.000001121 0.000001370 12 6 -0.000001383 -0.000000273 0.000000135 13 6 0.000000109 -0.000000116 -0.000000119 14 6 0.000000830 -0.000001248 -0.000001051 15 6 0.000002377 -0.000001088 -0.000001280 16 6 0.000000500 -0.000001753 -0.000001140 17 6 -0.000000371 -0.000002761 -0.000001668 18 6 0.000000073 -0.000001539 -0.000001087 19 6 -0.000000095 0.000001232 0.000000678 20 6 -0.000000035 -0.000000836 -0.000000574 21 6 -0.000000802 -0.000001316 -0.000000706 22 6 -0.000000800 -0.000000659 -0.000000247 23 6 0.000000093 0.000000423 0.000000361 24 6 0.000000746 0.000000970 0.000000474 25 6 0.000000697 0.000000333 0.000000016 26 6 0.000000616 0.000000281 0.000000047 27 6 0.000001209 0.000001455 0.000000702 28 6 0.000001573 0.000001844 0.000000842 29 6 0.000001246 0.000001131 0.000000447 30 6 0.000000503 -0.000000002 -0.000000097 31 6 0.000000274 -0.000000426 -0.000000346 32 1 -0.000003068 0.000003109 0.000002764 33 1 -0.000002290 0.000000847 0.000001075 34 1 0.000000556 0.000000498 0.000000142 35 1 0.000000407 -0.000001984 -0.000001379 36 1 -0.000000803 -0.000003389 -0.000002038 37 1 -0.000001421 -0.000002200 -0.000001092 38 1 -0.000001392 -0.000001025 -0.000000339 39 1 0.000001353 0.000001851 0.000000884 40 1 0.000001340 0.000000654 0.000000144 41 1 0.000001541 0.000002037 0.000000970 42 1 0.000001505 0.000001471 0.000000604 43 1 0.000000240 -0.000000601 -0.000000456 44 1 -0.000001851 -0.000001039 -0.000000197 45 1 -0.000001753 -0.000000672 -0.000000064 46 1 0.000002816 -0.000000347 -0.000000887 47 1 0.000002838 -0.000001888 -0.000001903 48 1 0.000002719 -0.000000841 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000032 Search for a local minimum. Step number 210 out of a maximum of 270 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 210 DE= -2.59D-11 DEPred=-5.78D-12 R= 4.49D+00 Trust test= 4.49D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.78097941D-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= 2.67625263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001458 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07688 -0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05278 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00000 -0.00000 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66867 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.378348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980905 6.702273 2 9 0 -2.021071 10.794856 2.824872 3 9 0 2.455993 9.486237 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085115 11.153079 5.099839 6 7 0 2.101566 10.866822 5.939414 7 7 0 2.715617 12.471315 4.466377 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815388 4.272247 11.916712 10 6 0 3.051869 11.684255 5.520921 11 6 0 1.469583 12.101875 4.227242 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374621 7.097059 3.444434 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295684 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743809 11.213991 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421191 10.051806 22 6 0 0.857886 5.858317 10.892274 23 6 0 2.035993 5.322361 10.351028 24 6 0 2.253858 5.357351 8.966506 25 6 0 1.297104 5.919487 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021029 11.717444 5.999918 33 1 0 0.817825 12.487726 3.456404 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739551 7.102784 8.976851 37 1 0 -0.985822 6.855573 10.483149 38 1 0 0.698095 5.838288 11.965386 39 1 0 3.166927 4.942203 8.552164 40 1 0 1.457209 5.942124 7.062412 41 1 0 1.969909 8.712416 2.474862 42 1 0 0.533510 10.963853 -0.886773 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972769 11.058208 4.869080 45 1 0 -0.281766 10.076405 6.174459 46 1 0 -0.494574 6.482812 3.647959 47 1 0 -2.270158 6.489648 3.598495 48 1 0 -1.344994 7.410127 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411584 3.866807 5.493769 2.823402 0.000000 6 N 5.907175 5.167368 6.061649 3.048718 1.349074 7 N 7.601615 5.285950 5.338778 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034815 8.925616 10.063299 10 C 7.189298 5.813298 5.928085 3.984775 2.080283 11 C 6.561157 3.982412 5.028211 3.741038 1.345160 12 C 4.052712 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744766 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868546 18 C 2.542001 6.308371 8.758312 4.030754 5.284959 19 C 8.184974 11.505576 12.144594 7.892485 9.066155 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701045 8.665382 10.768247 6.001737 6.949262 22 C 6.075625 9.886394 11.546424 6.880411 7.851015 23 C 6.760274 10.151404 11.120802 6.682556 7.904203 24 C 6.290455 9.249927 9.830216 5.534744 7.064526 25 C 4.973136 7.935796 8.914511 4.405269 6.053723 26 C 5.253767 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629771 32 H 7.980754 6.887602 6.546464 4.704041 3.122217 33 H 6.737334 3.365111 4.828209 4.230244 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602063 6.005777 6.787060 37 H 4.427397 8.674036 11.298870 6.505037 7.192869 38 H 6.777671 10.747578 12.586830 7.899436 8.690944 39 H 7.115922 9.693851 9.668459 5.729881 7.404557 40 H 4.910864 7.321488 7.922379 3.570872 5.580699 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014948 43 H 7.364749 2.559586 4.513732 5.765777 5.374237 44 H 4.113816 2.312376 6.121514 3.364315 2.072954 45 H 3.469334 3.842016 6.736501 2.721301 2.045092 46 H 4.222533 4.647729 5.539681 2.600253 5.139530 47 H 3.519090 4.381250 6.627517 3.931325 5.937969 48 H 4.645652 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063867 11.132911 7.617552 0.000000 10 C 1.321517 1.358158 5.693465 9.819723 0.000000 11 C 2.203699 1.321466 5.613854 11.222024 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157553 10.329339 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980255 7.992148 2.304925 7.760410 7.300751 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133334 10.263318 6.471873 1.163200 8.976749 20 C 5.554458 7.784804 2.454832 5.389839 6.772980 21 C 6.440168 8.698804 3.724344 4.831487 7.622098 22 C 7.152810 9.406119 4.867708 3.508833 8.222320 23 C 7.085738 9.284318 5.075384 2.592364 8.052057 24 C 6.288143 8.430473 4.238760 3.509921 7.248351 25 C 5.472096 7.641816 2.858098 4.832865 6.568493 26 C 3.967346 4.235142 4.396091 11.257937 4.550652 27 C 4.298816 4.257278 5.160077 11.410081 4.602553 28 C 5.365836 4.786302 6.515090 12.719897 5.417928 29 C 6.066676 5.267333 7.187959 13.816414 6.113402 30 C 5.836939 5.245081 6.664133 13.699684 6.073663 31 C 4.857164 4.749573 5.331944 12.486023 5.343221 32 H 2.100370 2.150389 6.316524 9.512186 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226169 4.967921 1.880403 8.087029 4.335206 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843276 8.883939 3.348751 7.721526 8.153151 37 H 6.802030 9.024343 4.065726 5.637402 8.015162 38 H 7.972968 10.212864 5.828343 3.488893 9.013696 39 H 6.562207 8.578162 4.881147 3.491350 7.393033 40 H 5.092050 7.138160 2.510728 5.649224 6.155583 41 H 4.081901 4.318742 4.905996 10.595726 4.391006 42 H 7.004644 5.974131 8.264396 14.814774 6.922402 43 H 6.641733 5.939036 7.426100 14.617255 6.859185 44 H 3.260948 3.970294 4.054737 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586614 6.843779 2.960713 9.583040 6.568124 47 H 6.614493 7.835273 3.473845 10.542460 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731839 4.781988 3.914749 4.692564 18 C 6.611854 4.330142 4.227557 3.662338 4.346441 19 C 10.264083 8.881979 8.853050 8.890330 9.230022 20 C 7.309188 5.297185 5.226718 4.916641 5.465133 21 C 8.284091 6.321272 6.463236 6.130110 6.765053 22 C 9.153078 7.397264 7.524140 7.324431 7.873302 23 C 9.153326 7.595891 7.556900 7.515573 7.904611 24 C 8.280357 6.770111 6.534335 6.570256 6.832695 25 C 7.315884 5.579825 5.285405 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690721 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366358 3.844356 4.425841 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344880 2.658616 1.921397 2.477938 3.055814 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078768 5.685380 5.840865 4.953358 5.698307 37 H 8.525788 6.466334 6.754323 6.299349 7.053579 38 H 9.985318 8.252246 8.484253 8.258641 8.859304 39 H 8.535035 7.239673 6.881939 7.045991 7.166447 40 H 6.780920 5.113683 4.579127 4.582304 4.737393 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092907 5.430977 6.189672 6.111662 43 H 4.878649 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200384 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746701 7.906521 7.008222 8.765015 7.076464 33 H 5.678327 7.567056 7.153447 11.179730 8.001360 34 H 2.419864 4.139246 3.115773 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363228 5.083688 4.955441 9.800544 6.064517 45 H 2.555791 3.869168 3.483060 8.044731 4.413092 46 H 2.756332 4.799407 4.170784 8.520719 5.052547 47 H 2.703540 4.533558 4.422008 9.434065 5.597924 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969651 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525120 9.274493 8.063489 6.994383 28 C 10.016997 10.909607 10.633866 9.402266 8.360059 29 C 10.782031 11.775749 11.626900 10.449277 9.323761 30 C 10.267620 11.364511 11.379548 10.294628 9.076253 31 C 8.911631 10.035009 10.112537 9.078758 7.825608 32 H 7.833504 8.262566 7.985587 7.237010 6.752377 33 H 9.006956 9.962070 10.018095 9.125002 8.078406 34 H 5.034724 5.924457 5.771273 4.663884 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957415 8.575011 7.312901 6.347452 42 H 11.860704 12.842027 12.663808 11.466454 10.364405 43 H 11.002211 12.151966 12.249967 11.210269 9.958378 44 H 7.010199 8.165110 8.485537 7.726563 6.498072 45 H 5.332111 6.430307 6.739189 6.041058 4.859679 46 H 6.416948 7.395893 7.258206 6.091591 4.864246 47 H 6.812164 7.961309 8.093343 7.110862 5.799157 48 H 7.819359 8.911869 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208428 6.996534 7.068757 33 H 3.021509 3.488300 3.856525 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271936 8.291475 9.588156 10.018417 9.197712 37 H 8.273038 9.075983 10.449158 11.099938 10.460602 38 H 9.977499 10.544085 11.929473 12.766791 12.311242 39 H 8.079406 8.103768 9.386937 10.526607 10.514689 40 H 5.843027 6.072479 7.416200 8.426693 8.268094 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379477 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962745 4.917597 0.000000 35 H 2.820979 7.100333 4.723516 3.483238 0.000000 36 H 7.827506 8.709917 8.492812 5.178803 5.218628 37 H 9.080977 8.294920 9.184195 5.563719 6.814670 38 H 10.967079 9.010725 10.799636 6.946768 8.936832 39 H 9.377401 7.290222 9.403189 4.963133 8.061233 40 H 7.075558 6.407526 7.500468 2.706052 5.604038 41 H 3.371138 5.065897 4.067393 3.174847 4.530688 42 H 3.392059 7.756107 4.611529 6.933902 6.070354 43 H 2.137623 7.874469 3.951332 6.553311 4.571487 44 H 2.793326 5.162500 2.691729 3.639877 2.570029 45 H 4.094747 4.608418 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525005 6.747797 3.870363 2.518517 48 H 3.081858 7.766876 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735952 9.997407 7.251273 5.383585 42 H 11.086562 12.184476 13.837502 11.501682 9.447778 43 H 9.711806 11.111840 13.067893 11.482242 9.190486 44 H 5.969981 7.012850 8.966432 8.252739 6.073698 45 H 4.768283 5.425335 7.242693 6.626235 4.572174 46 H 5.815615 6.862951 8.427185 6.311204 3.969923 47 H 5.433505 7.012979 8.901665 7.516337 5.117789 48 H 6.732508 8.112564 9.909020 8.020446 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504920 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947366583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403423810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2029 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1276 219. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000147 -0.000003194 -0.000002027 2 9 -0.000000447 -0.000001539 -0.000000860 3 9 0.000002229 0.000002964 0.000001422 4 8 0.000000670 0.000000793 0.000000352 5 7 -0.000002113 0.000000700 0.000000904 6 7 -0.000002238 0.000001364 0.000001492 7 7 -0.000002906 0.000002175 0.000002171 8 7 0.000000507 -0.000000971 -0.000000742 9 7 -0.000000017 0.000001738 0.000001094 10 6 -0.000002812 0.000002471 0.000002195 11 6 -0.000002299 0.000001375 0.000001417 12 6 -0.000001533 -0.000000420 0.000000106 13 6 0.000000261 -0.000000105 -0.000000097 14 6 0.000000757 -0.000001331 -0.000000998 15 6 0.000002426 -0.000001054 -0.000001248 16 6 0.000000268 -0.000001593 -0.000001250 17 6 -0.000000489 -0.000002716 -0.000001700 18 6 -0.000000097 -0.000001516 -0.000000980 19 6 0.000000046 0.000001122 0.000000794 20 6 -0.000000027 -0.000000871 -0.000000500 21 6 -0.000000791 -0.000001293 -0.000000616 22 6 -0.000000720 -0.000000679 -0.000000267 23 6 -0.000000086 0.000000529 0.000000304 24 6 0.000000759 0.000000944 0.000000469 25 6 0.000000803 0.000000235 0.000000015 26 6 0.000000498 0.000000357 0.000000107 27 6 0.000001318 0.000001458 0.000000607 28 6 0.000001621 0.000001825 0.000000841 29 6 0.000001215 0.000001150 0.000000459 30 6 0.000000573 -0.000000015 -0.000000176 31 6 0.000000169 -0.000000376 -0.000000267 32 1 -0.000003113 0.000003097 0.000002747 33 1 -0.000002324 0.000000804 0.000001083 34 1 0.000000569 0.000000463 0.000000237 35 1 0.000000369 -0.000001957 -0.000001393 36 1 -0.000000735 -0.000003409 -0.000002057 37 1 -0.000001425 -0.000002148 -0.000001102 38 1 -0.000001378 -0.000000999 -0.000000353 39 1 0.000001341 0.000001826 0.000000886 40 1 0.000001321 0.000000655 0.000000072 41 1 0.000001543 0.000002032 0.000000973 42 1 0.000001502 0.000001468 0.000000619 43 1 0.000000243 -0.000000608 -0.000000452 44 1 -0.000001888 -0.000000994 -0.000000280 45 1 -0.000001776 -0.000000681 0.000000000 46 1 0.000002804 -0.000000355 -0.000000895 47 1 0.000002828 -0.000001890 -0.000001907 48 1 0.000002721 -0.000000832 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000028 Search for a local minimum. Step number 211 out of a maximum of 270 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 211 DE= -8.19D-12 DEPred=-5.38D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.43769804D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001311 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.525839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980903 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456000 9.486248 0.047733 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085112 11.153078 5.099840 6 7 0 2.101565 10.866820 5.939412 7 7 0 2.715608 12.471322 4.466381 8 7 0 -0.528668 7.361638 6.475026 9 7 0 3.815388 4.272247 11.916710 10 6 0 3.051864 11.684258 5.520922 11 6 0 1.469575 12.101880 4.227247 12 6 0 -0.145204 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374617 7.097055 3.444432 16 6 0 -1.518757 7.871976 5.797058 17 6 0 -2.201516 7.295684 8.059295 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017361 4.743808 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089397 6.421214 10.051807 22 6 0 0.857897 5.858339 10.892275 23 6 0 2.035993 5.322360 10.351026 24 6 0 2.253846 5.357328 8.966502 25 6 0 1.297093 5.919464 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807272 0.734076 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021025 11.717448 5.999917 33 1 0 0.817814 12.487732 3.456411 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952914 4.122443 36 1 0 -2.739550 7.102785 8.976851 37 1 0 -0.985802 6.855615 10.483150 38 1 0 0.698115 5.838328 11.965388 39 1 0 3.166907 4.942162 8.552159 40 1 0 1.457189 5.942084 7.062406 41 1 0 1.969913 8.712421 2.474865 42 1 0 0.533515 10.963861 -0.886768 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972772 11.058203 4.869079 45 1 0 -0.281769 10.076402 6.174459 46 1 0 -0.494572 6.482809 3.647959 47 1 0 -2.270155 6.489644 3.598490 48 1 0 -1.344988 7.410124 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411580 3.866806 5.493764 2.823404 0.000000 6 N 5.907174 5.167367 6.061640 3.048717 1.349074 7 N 7.601611 5.285949 5.338775 4.404490 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344011 9 N 9.345494 12.620228 13.034813 8.925613 10.063298 10 C 7.189296 5.813296 5.928077 3.984777 2.080283 11 C 6.561153 3.982411 5.028211 3.741044 1.345160 12 C 4.052708 3.007084 5.792978 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744768 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505573 12.144592 7.892482 9.066154 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665372 10.768239 6.001728 6.949244 22 C 6.075625 9.886385 11.546416 6.880402 7.850999 23 C 6.760273 10.151400 11.120801 6.682553 7.904201 24 C 6.290454 9.249930 9.830223 5.534749 7.064541 25 C 4.973134 7.935800 8.914519 4.405276 6.053739 26 C 5.253766 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980753 6.887600 6.546454 4.704043 3.122217 33 H 6.737328 3.365110 4.828213 4.230251 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427398 8.674019 11.298856 6.505021 7.192837 38 H 6.777672 10.747564 12.586817 7.899424 8.690919 39 H 7.115920 9.693859 9.668472 5.729892 7.404583 40 H 4.910860 7.321498 7.922395 3.570891 5.580731 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113812 2.312374 6.121511 3.364315 2.072953 45 H 3.469330 3.842015 6.736500 2.721302 2.045092 46 H 4.222534 4.647729 5.539688 2.600253 5.139531 47 H 3.519094 4.381247 6.627521 3.931325 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377213 0.000000 9 N 9.063867 11.132913 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222024 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465220 13 C 3.270288 4.339883 2.937315 9.935287 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980253 7.992144 2.304926 7.760410 7.300748 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133334 10.263320 6.471872 1.163200 8.976751 20 C 5.554457 7.784804 2.454832 5.389838 6.772980 21 C 6.440149 8.698784 3.724342 4.831487 7.622079 22 C 7.152793 9.406102 4.867706 3.508833 8.222303 23 C 7.085737 9.284319 5.075384 2.592364 8.052059 24 C 6.288161 8.430494 4.238761 3.509920 7.248373 25 C 5.472116 7.641838 2.858100 4.832864 6.568516 26 C 3.967341 4.235142 4.396090 11.257934 4.550650 27 C 4.298809 4.257278 5.160078 11.410079 4.602548 28 C 5.365828 4.786299 6.515091 12.719895 5.417921 29 C 6.066669 5.267329 7.187958 13.816411 6.113396 30 C 5.836934 5.245077 6.664132 13.699681 6.073658 31 C 4.857161 4.749571 5.331943 12.486020 5.343218 32 H 2.100370 2.150389 6.316527 9.512189 1.081578 33 H 3.231201 2.149868 6.099334 12.167839 3.146228 34 H 3.226168 4.967926 1.880402 8.087026 4.335209 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843273 8.883934 3.348751 7.721524 8.153148 37 H 6.801997 9.024307 4.065722 5.637403 8.015127 38 H 7.972941 10.212835 5.828340 3.488893 9.013666 39 H 6.562238 8.578200 4.881149 3.491349 7.393071 40 H 5.092088 7.138201 2.510732 5.649224 6.155626 41 H 4.081894 4.318743 4.905997 10.595724 4.391002 42 H 7.004636 5.974126 8.264396 14.814771 6.922394 43 H 6.641728 5.939032 7.426099 14.617252 6.859181 44 H 3.260949 3.970292 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843783 2.960711 9.583036 6.568126 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030953 6.810603 4.158688 11.273443 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692567 18 C 6.611852 4.330139 4.227555 3.662337 4.346442 19 C 10.264084 8.881977 8.853047 8.890328 9.230020 20 C 7.309187 5.297182 5.226716 4.916640 5.465133 21 C 8.284072 6.321256 6.463226 6.130107 6.765055 22 C 9.153062 7.397250 7.524131 7.324428 7.873303 23 C 9.153326 7.595889 7.556897 7.515572 7.904609 24 C 8.280374 6.770120 6.534340 6.570257 6.832691 25 C 7.315903 5.579836 5.285411 5.210333 5.525038 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668439 31 C 3.562087 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685376 5.840863 4.953359 5.698310 37 H 8.525755 6.466307 6.754307 6.299343 7.053583 38 H 9.985292 8.252226 8.484240 8.258638 8.859307 39 H 8.535066 7.239691 6.881949 7.045993 7.166441 40 H 6.780955 5.113706 4.579142 4.582308 4.737385 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878647 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312502 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577029 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645332 9.045846 31 C 4.513290 6.828554 6.574300 11.409047 7.713492 32 H 6.746702 7.906519 7.008223 8.765018 7.076465 33 H 5.678327 7.567051 7.153444 11.179730 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655015 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763070 8.638180 13.544644 9.826013 44 H 3.363226 5.083684 4.955437 9.800542 6.064515 45 H 2.555790 3.869163 3.483056 8.044730 4.413090 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703542 4.533563 4.422011 9.434065 5.597926 48 H 3.435153 5.727329 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952577 7.852904 6.652480 27 C 8.630679 9.525112 9.274491 8.063496 6.994390 28 C 10.016988 10.909599 10.633864 9.402272 8.360067 29 C 10.782022 11.775741 11.626898 10.449282 9.323768 30 C 10.267610 11.364502 11.379545 10.294633 9.076258 31 C 8.911621 10.035000 10.112534 9.078762 7.825614 32 H 7.833484 8.262548 7.985590 7.237035 6.752403 33 H 9.006937 9.962054 10.018095 9.125018 8.078422 34 H 5.034715 5.924448 5.771270 4.663889 3.474746 35 H 6.797649 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312908 6.347461 42 H 11.860695 12.842018 12.663806 11.466459 10.364412 43 H 11.002201 12.151957 12.249964 11.210274 9.958384 44 H 7.010185 8.165098 8.485535 7.726572 6.498082 45 H 5.332095 6.430294 6.739187 6.041068 4.859692 46 H 6.416949 7.395894 7.258203 6.091585 4.864240 47 H 6.812172 7.961316 8.093343 7.110857 5.799151 48 H 7.819360 8.911868 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426510 6.208420 6.996526 7.068751 33 H 3.021513 3.488305 3.856529 3.849268 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273022 9.075968 10.449143 11.099922 10.460585 38 H 9.977486 10.544073 11.929461 12.766778 12.311228 39 H 8.079417 8.103781 9.386949 10.526619 10.514700 40 H 5.843042 6.072496 7.416216 8.426707 8.268106 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107763 5.412154 46 H 3.330318 3.686166 4.787798 5.493333 5.259848 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962748 4.917603 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827504 8.709915 8.492805 5.178801 5.218629 37 H 9.080960 8.294885 9.184162 5.563705 6.814665 38 H 10.967066 9.010695 10.799610 6.946756 8.936828 39 H 9.377411 7.290265 9.403218 4.963143 8.061236 40 H 7.075570 6.407571 7.500500 2.706071 5.604042 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756098 4.611531 6.933902 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571485 44 H 2.793323 5.162500 2.691725 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261332 7.302313 6.149646 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766873 5.619701 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735938 9.997395 7.251286 5.383603 42 H 11.086561 12.184460 13.837489 11.501694 9.447792 43 H 9.711804 11.111823 13.067879 11.482252 9.190498 44 H 5.969977 7.012825 8.966413 8.252755 6.073719 45 H 4.768278 5.425306 7.242672 6.626254 4.572199 46 H 5.815616 6.862954 8.427188 6.311196 3.969912 47 H 5.433511 7.012991 8.901675 7.516327 5.117775 48 H 6.732511 8.112566 9.909021 8.020441 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504917 0.000000 45 H 4.540652 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562377 5.190804 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949330139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405387235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000016 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2912 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3139 1605. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000289 -0.000003135 -0.000002008 2 9 -0.000000487 -0.000001493 -0.000000907 3 9 0.000002261 0.000002949 0.000001407 4 8 0.000000656 0.000000843 0.000000375 5 7 -0.000002062 0.000000723 0.000000987 6 7 -0.000002359 0.000001497 0.000001523 7 7 -0.000002879 0.000002329 0.000002186 8 7 0.000000400 -0.000000967 -0.000000693 9 7 0.000000004 0.000001708 0.000001116 10 6 -0.000002762 0.000002278 0.000002167 11 6 -0.000002458 0.000001188 0.000001347 12 6 -0.000001411 -0.000000308 0.000000119 13 6 0.000000103 -0.000000120 -0.000000105 14 6 0.000000838 -0.000001250 -0.000001042 15 6 0.000002371 -0.000001098 -0.000001284 16 6 0.000000416 -0.000001729 -0.000001157 17 6 -0.000000344 -0.000002759 -0.000001710 18 6 0.000000019 -0.000001552 -0.000001000 19 6 0.000000129 0.000001099 0.000000874 20 6 -0.000000040 -0.000000823 -0.000000597 21 6 -0.000000799 -0.000001316 -0.000000733 22 6 -0.000000917 -0.000000599 -0.000000209 23 6 -0.000000011 0.000000483 0.000000280 24 6 0.000000755 0.000000974 0.000000340 25 6 0.000000674 0.000000344 0.000000021 26 6 0.000000611 0.000000284 0.000000048 27 6 0.000001231 0.000001449 0.000000691 28 6 0.000001573 0.000001853 0.000000827 29 6 0.000001245 0.000001125 0.000000456 30 6 0.000000519 -0.000000006 -0.000000108 31 6 0.000000236 -0.000000402 -0.000000343 32 1 -0.000003078 0.000003099 0.000002770 33 1 -0.000002297 0.000000837 0.000001088 34 1 0.000000548 0.000000493 0.000000155 35 1 0.000000407 -0.000001979 -0.000001380 36 1 -0.000000799 -0.000003385 -0.000002045 37 1 -0.000001414 -0.000002205 -0.000001090 38 1 -0.000001377 -0.000001034 -0.000000317 39 1 0.000001380 0.000001837 0.000000891 40 1 0.000001346 0.000000650 0.000000147 41 1 0.000001541 0.000002034 0.000000976 42 1 0.000001504 0.000001470 0.000000608 43 1 0.000000240 -0.000000602 -0.000000453 44 1 -0.000001854 -0.000001033 -0.000000198 45 1 -0.000001750 -0.000000682 -0.000000050 46 1 0.000002820 -0.000000348 -0.000000886 47 1 0.000002839 -0.000001886 -0.000001902 48 1 0.000002720 -0.000000838 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000029 Search for a local minimum. Step number 212 out of a maximum of 270 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 212 DE= 1.73D-11 DEPred=-4.53D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.57649251D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001388 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.893559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980904 6.702272 2 9 0 -2.021070 10.794856 2.824872 3 9 0 2.455992 9.486236 0.047728 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085116 11.153079 5.099839 6 7 0 2.101568 10.866822 5.939413 7 7 0 2.715617 12.471316 4.466375 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815388 4.272247 11.916712 10 6 0 3.051870 11.684255 5.520919 11 6 0 1.469583 12.101875 4.227242 12 6 0 -0.145201 10.402455 5.142132 13 6 0 -0.085432 9.167048 4.200851 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374621 7.097059 3.444434 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201517 7.295683 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743809 11.213991 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089409 6.421190 10.051806 22 6 0 0.857885 5.858315 10.892274 23 6 0 2.035993 5.322361 10.351028 24 6 0 2.253858 5.357353 8.966507 25 6 0 1.297105 5.919488 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021030 11.717444 5.999916 33 1 0 0.817824 12.487726 3.456404 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952920 4.122447 36 1 0 -2.739552 7.102783 8.976850 37 1 0 -0.985824 6.855570 10.483149 38 1 0 0.698093 5.838285 11.965386 39 1 0 3.166928 4.942206 8.552165 40 1 0 1.457210 5.942126 7.062412 41 1 0 1.969908 8.712415 2.474862 42 1 0 0.533510 10.963853 -0.886772 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972768 11.058208 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494575 6.482812 3.647959 47 1 0 -2.270158 6.489649 3.598495 48 1 0 -1.344995 7.410127 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411585 3.866807 5.493768 2.823403 0.000000 6 N 5.907177 5.167368 6.061648 3.048718 1.349074 7 N 7.601616 5.285949 5.338778 4.404485 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034815 8.925616 10.063300 10 C 7.189300 5.813297 5.928084 3.984775 2.080283 11 C 6.561158 3.982411 5.028211 3.741039 1.345160 12 C 4.052713 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744765 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868547 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144594 7.892485 9.066155 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701045 8.665383 10.768247 6.001738 6.949264 22 C 6.075625 9.886394 11.546425 6.880412 7.851017 23 C 6.760274 10.151404 11.120802 6.682556 7.904203 24 C 6.290455 9.249926 9.830216 5.534743 7.064526 25 C 4.973136 7.935796 8.914511 4.405268 6.053722 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980756 6.887601 6.546462 4.704042 3.122217 33 H 6.737334 3.365110 4.828209 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602064 6.005778 6.787061 37 H 4.427397 8.674037 11.298871 6.505038 7.192871 38 H 6.777671 10.747578 12.586831 7.899437 8.690947 39 H 7.115922 9.693850 9.668458 5.729880 7.404556 40 H 4.910864 7.321487 7.922378 3.570870 5.580697 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374236 44 H 4.113817 2.312376 6.121514 3.364315 2.072954 45 H 3.469335 3.842016 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539681 2.600253 5.139530 47 H 3.519089 4.381250 6.627517 3.931325 5.937969 48 H 4.645651 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377212 0.000000 9 N 9.063868 11.132913 7.617553 0.000000 10 C 1.321517 1.358158 5.693466 9.819725 0.000000 11 C 2.203699 1.321466 5.613854 11.222025 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702623 6.830596 3.157553 10.329339 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980257 7.992150 2.304925 7.760410 7.300753 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133335 10.263320 6.471873 1.163200 8.976751 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440171 8.698806 3.724345 4.831487 7.622101 22 C 7.152812 9.406121 4.867708 3.508834 8.222323 23 C 7.085739 9.284319 5.075384 2.592364 8.052059 24 C 6.288143 8.430473 4.238760 3.509921 7.248351 25 C 5.472095 7.641816 2.858098 4.832865 6.568493 26 C 3.967345 4.235141 4.396091 11.257937 4.550652 27 C 4.298815 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719897 5.417927 29 C 6.066676 5.267332 7.187959 13.816414 6.113401 30 C 5.836938 5.245079 6.664133 13.699684 6.073662 31 C 4.857164 4.749572 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316525 9.512189 1.081578 33 H 3.231202 2.149868 6.099334 12.167839 3.146228 34 H 3.226169 4.967922 1.880403 8.087029 4.335206 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843278 8.883941 3.348751 7.721526 8.153153 37 H 6.802034 9.024346 4.065727 5.637402 8.015166 38 H 7.972971 10.212867 5.828343 3.488893 9.013699 39 H 6.562206 8.578162 4.881147 3.491350 7.393032 40 H 5.092048 7.138159 2.510728 5.649224 6.155582 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004643 5.974130 8.264396 14.814774 6.922400 43 H 6.641732 5.939034 7.426100 14.617256 6.859184 44 H 3.260948 3.970294 4.054737 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586614 6.843779 2.960713 9.583040 6.568124 47 H 6.614494 7.835273 3.473846 10.542461 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731840 4.781988 3.914749 4.692564 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264084 8.881979 8.853050 8.890330 9.230022 20 C 7.309189 5.297185 5.226718 4.916641 5.465133 21 C 8.284093 6.321273 6.463236 6.130110 6.765053 22 C 9.153080 7.397264 7.524141 7.324431 7.873302 23 C 9.153327 7.595891 7.556900 7.515573 7.904611 24 C 8.280356 6.770110 6.534334 6.570256 6.832695 25 C 7.315884 5.579824 5.285404 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690721 3.804158 4.784548 4.699148 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344881 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078770 5.685381 5.840865 4.953358 5.698307 37 H 8.525791 6.466336 6.754324 6.299349 7.053579 38 H 9.985321 8.252247 8.484254 8.258642 8.859304 39 H 8.535034 7.239672 6.881938 7.045991 7.166448 40 H 6.780918 5.113681 4.579126 4.582304 4.737394 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092907 5.430977 6.189672 6.111662 43 H 4.878648 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707143 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200384 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746702 7.906523 7.008224 8.765017 7.076466 33 H 5.678327 7.567057 7.153448 11.179731 8.001360 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584666 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083688 4.955440 9.800543 6.064517 45 H 2.555791 3.869169 3.483060 8.044731 4.413092 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533558 4.422008 9.434066 5.597924 48 H 3.435153 5.727327 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852898 6.652473 27 C 8.630688 9.525121 9.274493 8.063489 6.994382 28 C 10.016998 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626900 10.449276 9.323761 30 C 10.267621 11.364511 11.379548 10.294628 9.076252 31 C 8.911631 10.035009 10.112537 9.078757 7.825608 32 H 7.833507 8.262569 7.985589 7.237011 6.752378 33 H 9.006957 9.962071 10.018096 9.125002 8.078405 34 H 5.034725 5.924457 5.771273 4.663884 3.474738 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842027 12.663808 11.466453 10.364404 43 H 11.002212 12.151967 12.249967 11.210269 9.958378 44 H 7.010200 8.165110 8.485536 7.726562 6.498071 45 H 5.332112 6.430308 6.739189 6.041057 4.859678 46 H 6.416947 7.395893 7.258206 6.091592 4.864246 47 H 6.812164 7.961309 8.093343 7.110862 5.799158 48 H 7.819359 8.911869 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208427 6.996532 7.068756 33 H 3.021509 3.488300 3.856525 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271936 8.291476 9.588156 10.018418 9.197712 37 H 8.273039 9.075984 10.449159 11.099939 10.460603 38 H 9.977500 10.544086 11.929474 12.766792 12.311243 39 H 8.079405 8.103768 9.386936 10.526606 10.514688 40 H 5.843026 6.072478 7.416199 8.426692 8.268093 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962746 4.917598 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709920 8.492813 5.178803 5.218628 37 H 9.080977 8.294925 9.184197 5.563720 6.814671 38 H 10.967079 9.010730 10.799638 6.946768 8.936832 39 H 9.377400 7.290221 9.403188 4.963132 8.061232 40 H 7.075557 6.407525 7.500466 2.706050 5.604038 41 H 3.371138 5.065896 4.067394 3.174848 4.530688 42 H 3.392059 7.756105 4.611529 6.933902 6.070354 43 H 2.137623 7.874468 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525005 6.747797 3.870363 2.518517 48 H 3.081857 7.766875 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756575 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735953 9.997408 7.251272 5.383584 42 H 11.086562 12.184476 13.837503 11.501681 9.447777 43 H 9.711806 11.111841 13.067894 11.482241 9.190485 44 H 5.969982 7.012852 8.966432 8.252737 6.073696 45 H 4.768285 5.425337 7.242694 6.626234 4.572172 46 H 5.815614 6.862950 8.427185 6.311205 3.969924 47 H 5.433504 7.012978 8.901665 7.516338 5.117790 48 H 6.732507 8.112564 9.909020 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946943275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403000503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000016 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2795 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000180 -0.000003184 -0.000002022 2 9 -0.000000461 -0.000001532 -0.000000855 3 9 0.000002238 0.000002962 0.000001417 4 8 0.000000657 0.000000794 0.000000371 5 7 -0.000002099 0.000000687 0.000000943 6 7 -0.000002281 0.000001392 0.000001442 7 7 -0.000002849 0.000002214 0.000002161 8 7 0.000000477 -0.000000958 -0.000000761 9 7 -0.000000009 0.000001733 0.000001100 10 6 -0.000002816 0.000002442 0.000002221 11 6 -0.000002358 0.000001321 0.000001432 12 6 -0.000001502 -0.000000399 0.000000111 13 6 0.000000242 -0.000000094 -0.000000110 14 6 0.000000761 -0.000001317 -0.000001010 15 6 0.000002426 -0.000001055 -0.000001250 16 6 0.000000329 -0.000001627 -0.000001216 17 6 -0.000000504 -0.000002718 -0.000001687 18 6 -0.000000061 -0.000001510 -0.000001030 19 6 -0.000000036 0.000001171 0.000000724 20 6 -0.000000005 -0.000000884 -0.000000479 21 6 -0.000000791 -0.000001293 -0.000000642 22 6 -0.000000685 -0.000000696 -0.000000274 23 6 -0.000000048 0.000000508 0.000000321 24 6 0.000000756 0.000000941 0.000000517 25 6 0.000000783 0.000000247 0.000000020 26 6 0.000000506 0.000000349 0.000000101 27 6 0.000001290 0.000001464 0.000000623 28 6 0.000001612 0.000001828 0.000000846 29 6 0.000001215 0.000001148 0.000000460 30 6 0.000000565 -0.000000014 -0.000000168 31 6 0.000000216 -0.000000402 -0.000000278 32 1 -0.000003102 0.000003100 0.000002749 33 1 -0.000002328 0.000000817 0.000001072 34 1 0.000000576 0.000000465 0.000000223 35 1 0.000000371 -0.000001963 -0.000001392 36 1 -0.000000744 -0.000003408 -0.000002048 37 1 -0.000001420 -0.000002152 -0.000001101 38 1 -0.000001377 -0.000000999 -0.000000352 39 1 0.000001336 0.000001829 0.000000888 40 1 0.000001321 0.000000652 0.000000086 41 1 0.000001541 0.000002034 0.000000971 42 1 0.000001502 0.000001470 0.000000616 43 1 0.000000242 -0.000000606 -0.000000454 44 1 -0.000001881 -0.000001000 -0.000000270 45 1 -0.000001773 -0.000000676 -0.000000020 46 1 0.000002801 -0.000000353 -0.000000897 47 1 0.000002828 -0.000001892 -0.000001907 48 1 0.000002721 -0.000000835 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000026 Search for a local minimum. Step number 213 out of a maximum of 270 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 213 DE= 2.18D-11 DEPred=-4.89D-12 R=-4.46D+00 Trust test=-4.46D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.26184678D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001252 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 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-0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05278 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00000 0.00000 2.58211 D16 0.53274 0.00000 0.00000 0.00000 0.00000 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.072728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980902 6.702271 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455999 9.486247 0.047733 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085113 11.153078 5.099840 6 7 0 2.101566 10.866819 5.939412 7 7 0 2.715610 12.471321 4.466381 8 7 0 -0.528668 7.361639 6.475026 9 7 0 3.815389 4.272248 11.916710 10 6 0 3.051865 11.684257 5.520922 11 6 0 1.469576 12.101879 4.227247 12 6 0 -0.145204 10.402452 5.142132 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387757 8.319436 4.369446 15 6 0 -1.374618 7.097056 3.444432 16 6 0 -1.518757 7.871976 5.797058 17 6 0 -2.201516 7.295683 8.059295 18 6 0 -0.887686 7.036532 7.763088 19 6 0 3.017361 4.743809 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089398 6.421212 10.051807 22 6 0 0.857896 5.858337 10.892275 23 6 0 2.035993 5.322361 10.351027 24 6 0 2.253847 5.357331 8.966503 25 6 0 1.297094 5.919466 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328123 2.028192 28 6 0 1.343971 9.807271 0.734075 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717447 5.999918 33 1 0 0.817816 12.487731 3.456411 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952915 4.122443 36 1 0 -2.739550 7.102783 8.976850 37 1 0 -0.985804 6.855610 10.483150 38 1 0 0.698113 5.838325 11.965388 39 1 0 3.166909 4.942167 8.552160 40 1 0 1.457191 5.942088 7.062407 41 1 0 1.969912 8.712420 2.474864 42 1 0 0.533514 10.963860 -0.886768 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972771 11.058204 4.869079 45 1 0 -0.281769 10.076402 6.174459 46 1 0 -0.494573 6.482809 3.647958 47 1 0 -2.270156 6.489645 3.598490 48 1 0 -1.344989 7.410124 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241342 4.794557 0.000000 5 N 5.411581 3.866806 5.493764 2.823404 0.000000 6 N 5.907175 5.167367 6.061641 3.048717 1.349074 7 N 7.601612 5.285949 5.338776 4.404490 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344011 9 N 9.345494 12.620228 13.034813 8.925613 10.063297 10 C 7.189297 5.813296 5.928078 3.984777 2.080283 11 C 6.561154 3.982412 5.028211 3.741043 1.345160 12 C 4.052709 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744767 3.804661 5.649727 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298883 9.522402 4.944302 5.868543 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505573 12.144593 7.892482 9.066153 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665372 10.768240 6.001729 6.949245 22 C 6.075625 9.886385 11.546417 6.880403 7.851000 23 C 6.760273 10.151400 11.120801 6.682553 7.904200 24 C 6.290454 9.249929 9.830222 5.534748 7.064538 25 C 4.973134 7.935799 8.914518 4.405275 6.053737 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980754 6.887601 6.546455 4.704042 3.122217 33 H 6.737329 3.365110 4.828213 4.230251 2.133918 34 H 4.084737 4.770613 5.746292 0.978242 3.221678 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427398 8.674020 11.298858 6.505023 7.192839 38 H 6.777672 10.747565 12.586819 7.899425 8.690921 39 H 7.115920 9.693858 9.668471 5.729891 7.404580 40 H 4.910861 7.321497 7.922394 3.570888 5.580727 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113813 2.312374 6.121510 3.364315 2.072953 45 H 3.469331 3.842015 6.736500 2.721302 2.045092 46 H 4.222533 4.647729 5.539687 2.600253 5.139531 47 H 3.519093 4.381247 6.627521 3.931325 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063865 11.132911 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819723 0.000000 11 C 2.203699 1.321466 5.613855 11.222023 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465220 13 C 3.270288 4.339883 2.937315 9.935287 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329338 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980253 7.992145 2.304926 7.760410 7.300749 18 C 5.189655 7.306774 1.376115 6.856585 6.492204 19 C 8.133332 10.263319 6.471872 1.163200 8.976749 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440150 8.698786 3.724342 4.831487 7.622080 22 C 7.152793 9.406102 4.867706 3.508833 8.222303 23 C 7.085736 9.284318 5.075384 2.592364 8.052057 24 C 6.288158 8.430491 4.238761 3.509920 7.248369 25 C 5.472113 7.641835 2.858100 4.832864 6.568513 26 C 3.967342 4.235142 4.396090 11.257934 4.550650 27 C 4.298809 4.257278 5.160078 11.410079 4.602548 28 C 5.365829 4.786300 6.515091 12.719895 5.417922 29 C 6.066670 5.267329 7.187958 13.816411 6.113397 30 C 5.836934 5.245078 6.664132 13.699681 6.073659 31 C 4.857161 4.749571 5.331943 12.486020 5.343219 32 H 2.100370 2.150389 6.316526 9.512187 1.081578 33 H 3.231201 2.149868 6.099334 12.167837 3.146228 34 H 3.226168 4.967925 1.880402 8.087026 4.335208 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843274 8.883935 3.348751 7.721524 8.153149 37 H 6.802000 9.024310 4.065722 5.637403 8.015130 38 H 7.972943 10.212837 5.828341 3.488893 9.013668 39 H 6.562234 8.578194 4.881149 3.491349 7.393066 40 H 5.092083 7.138196 2.510731 5.649224 6.155620 41 H 4.081894 4.318743 4.905997 10.595724 4.391003 42 H 7.004637 5.974127 8.264396 14.814771 6.922395 43 H 6.641729 5.939033 7.426099 14.617252 6.859181 44 H 3.260949 3.970292 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742487 9.135007 3.758381 46 H 5.586612 6.843783 2.960712 9.583037 6.568126 47 H 6.614493 7.835276 3.473847 10.542461 7.681383 48 H 6.030953 6.810603 4.158688 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781986 3.914749 4.692566 18 C 6.611852 4.330139 4.227555 3.662337 4.346442 19 C 10.264083 8.881976 8.853047 8.890329 9.230021 20 C 7.309186 5.297182 5.226716 4.916640 5.465133 21 C 8.284074 6.321257 6.463227 6.130107 6.765055 22 C 9.153063 7.397251 7.524132 7.324429 7.873304 23 C 9.153325 7.595888 7.556897 7.515572 7.904610 24 C 8.280371 6.770118 6.534339 6.570257 6.832692 25 C 7.315900 5.579835 5.285410 5.210333 5.525039 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668439 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685377 5.840863 4.953359 5.698309 37 H 8.525757 6.466310 6.754308 6.299343 7.053583 38 H 9.985293 8.252227 8.484241 8.258638 8.859307 39 H 8.535062 7.239689 6.881948 7.045993 7.166443 40 H 6.780951 5.113704 4.579141 4.582308 4.737387 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322073 6.092904 5.430977 6.189673 6.111664 43 H 4.878647 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148158 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525326 12.815134 9.497481 30 C 5.864281 8.200382 7.933935 12.645332 9.045846 31 C 4.513291 6.828554 6.574300 11.409047 7.713492 32 H 6.746702 7.906520 7.008222 8.765016 7.076464 33 H 5.678327 7.567052 7.153445 11.179729 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882342 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544644 9.826013 44 H 3.363226 5.083685 4.955438 9.800541 6.064515 45 H 2.555790 3.869164 3.483056 8.044729 4.413090 46 H 2.756332 4.799407 4.170784 8.520717 5.052547 47 H 2.703542 4.533562 4.422011 9.434066 5.597926 48 H 3.435153 5.727329 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969643 9.001899 8.952577 7.852903 6.652479 27 C 8.630680 9.525112 9.274491 8.063495 6.994390 28 C 10.016989 10.909600 10.633864 9.402272 8.360066 29 C 10.782023 11.775741 11.626898 10.449282 9.323767 30 C 10.267611 11.364503 11.379545 10.294632 9.076258 31 C 8.911621 10.035000 10.112534 9.078762 7.825613 32 H 7.833485 8.262549 7.985588 7.237031 6.752399 33 H 9.006939 9.962055 10.018094 9.125015 8.078420 34 H 5.034716 5.924449 5.771270 4.663888 3.474745 35 H 6.797649 8.063940 8.384045 7.524716 6.151403 36 H 2.939963 4.261351 5.278644 5.289682 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957408 8.575010 7.312907 6.347460 42 H 11.860696 12.842019 12.663806 11.466459 10.364411 43 H 11.002202 12.151958 12.249964 11.210273 9.958383 44 H 7.010186 8.165099 8.485534 7.726571 6.498081 45 H 5.332096 6.430294 6.739187 6.041067 4.859690 46 H 6.416949 7.395895 7.258204 6.091587 4.864241 47 H 6.812172 7.961316 8.093344 7.110858 5.799152 48 H 7.819360 8.911869 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208421 6.996527 7.068752 33 H 3.021513 3.488305 3.856529 3.849268 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273024 9.075970 10.449144 11.099924 10.460587 38 H 9.977487 10.544074 11.929462 12.766779 12.311229 39 H 8.079416 8.103779 9.386948 10.526618 10.514699 40 H 5.843040 6.072494 7.416214 8.426706 8.268105 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107764 5.412154 46 H 3.330318 3.686165 4.787798 5.493332 5.259847 47 H 4.009939 4.749546 5.680971 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962747 4.917602 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827505 8.709916 8.492807 5.178801 5.218629 37 H 9.080961 8.294888 9.184165 5.563706 6.814665 38 H 10.967067 9.010697 10.799612 6.946757 8.936829 39 H 9.377409 7.290259 9.403214 4.963142 8.061236 40 H 7.075569 6.407565 7.500496 2.706069 5.604042 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756099 4.611531 6.933902 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691725 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261332 7.302313 6.149646 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766874 5.619701 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303562 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735939 9.997396 7.251285 5.383601 42 H 11.086561 12.184461 13.837490 11.501692 9.447791 43 H 9.711804 11.111824 13.067880 11.482251 9.190497 44 H 5.969978 7.012827 8.966414 8.252753 6.073717 45 H 4.768280 5.425309 7.242674 6.626251 4.572196 46 H 5.815615 6.862954 8.427188 6.311198 3.969914 47 H 5.433510 7.012990 8.901675 7.516329 5.117778 48 H 6.732510 8.112566 9.909021 8.020442 5.636346 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504917 0.000000 45 H 4.540652 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949177838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405234951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2255 854. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2950 890. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000326 -0.000003120 -0.000002019 2 9 -0.000000493 -0.000001491 -0.000000904 3 9 0.000002272 0.000002947 0.000001400 4 8 0.000000643 0.000000839 0.000000392 5 7 -0.000001994 0.000000722 0.000001027 6 7 -0.000002417 0.000001519 0.000001455 7 7 -0.000002832 0.000002379 0.000002154 8 7 0.000000343 -0.000000954 -0.000000679 9 7 0.000000045 0.000001684 0.000001152 10 6 -0.000002766 0.000002234 0.000002223 11 6 -0.000002548 0.000001130 0.000001363 12 6 -0.000001390 -0.000000284 0.000000126 13 6 0.000000097 -0.000000116 -0.000000119 14 6 0.000000832 -0.000001243 -0.000001049 15 6 0.000002375 -0.000001093 -0.000001283 16 6 0.000000494 -0.000001758 -0.000001137 17 6 -0.000000346 -0.000002765 -0.000001683 18 6 0.000000067 -0.000001544 -0.000001069 19 6 -0.000000060 0.000001209 0.000000710 20 6 -0.000000041 -0.000000830 -0.000000592 21 6 -0.000000797 -0.000001317 -0.000000710 22 6 -0.000000824 -0.000000643 -0.000000234 23 6 0.000000072 0.000000435 0.000000346 24 6 0.000000745 0.000000968 0.000000442 25 6 0.000000690 0.000000334 0.000000020 26 6 0.000000614 0.000000280 0.000000047 27 6 0.000001213 0.000001454 0.000000702 28 6 0.000001568 0.000001850 0.000000840 29 6 0.000001249 0.000001128 0.000000447 30 6 0.000000505 -0.000000003 -0.000000097 31 6 0.000000264 -0.000000420 -0.000000343 32 1 -0.000003067 0.000003107 0.000002767 33 1 -0.000002288 0.000000846 0.000001085 34 1 0.000000556 0.000000495 0.000000142 35 1 0.000000405 -0.000001982 -0.000001380 36 1 -0.000000806 -0.000003388 -0.000002037 37 1 -0.000001419 -0.000002197 -0.000001090 38 1 -0.000001387 -0.000001023 -0.000000337 39 1 0.000001356 0.000001846 0.000000886 40 1 0.000001341 0.000000649 0.000000147 41 1 0.000001542 0.000002036 0.000000971 42 1 0.000001505 0.000001472 0.000000605 43 1 0.000000240 -0.000000601 -0.000000455 44 1 -0.000001853 -0.000001038 -0.000000196 45 1 -0.000001753 -0.000000678 -0.000000063 46 1 0.000002817 -0.000000347 -0.000000887 47 1 0.000002839 -0.000001887 -0.000001903 48 1 0.000002719 -0.000000840 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000027 Search for a local minimum. Step number 214 out of a maximum of 270 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 214 DE= -9.09D-13 DEPred=-4.07D-12 R= 2.23D-01 Trust test= 2.23D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.13788861D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001127 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.297067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980903 6.702272 2 9 0 -2.021071 10.794856 2.824872 3 9 0 2.455993 9.486237 0.047729 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085116 11.153078 5.099840 6 7 0 2.101567 10.866820 5.939413 7 7 0 2.715617 12.471315 4.466377 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815389 4.272249 11.916712 10 6 0 3.051870 11.684254 5.520921 11 6 0 1.469583 12.101875 4.227243 12 6 0 -0.145201 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374621 7.097059 3.444434 16 6 0 -1.518756 7.871979 5.797060 17 6 0 -2.201517 7.295682 8.059295 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743810 11.213991 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421192 10.051806 22 6 0 0.857886 5.858318 10.892274 23 6 0 2.035993 5.322362 10.351028 24 6 0 2.253857 5.357351 8.966506 25 6 0 1.297104 5.919486 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807266 0.734072 29 6 0 0.385397 10.606018 0.126385 30 6 0 -0.757885 10.929727 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021030 11.717442 5.999917 33 1 0 0.817825 12.487727 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739552 7.102782 8.976850 37 1 0 -0.985822 6.855575 10.483148 38 1 0 0.698095 5.838290 11.965386 39 1 0 3.166926 4.942203 8.552165 40 1 0 1.457208 5.942122 7.062412 41 1 0 1.969909 8.712416 2.474862 42 1 0 0.533510 10.963854 -0.886772 43 1 0 -1.539962 11.550724 0.427232 44 1 0 -0.972768 11.058208 4.869080 45 1 0 -0.281766 10.076404 6.174459 46 1 0 -0.494575 6.482812 3.647958 47 1 0 -2.270159 6.489649 3.598494 48 1 0 -1.344995 7.410128 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411585 3.866807 5.493768 2.823402 0.000000 6 N 5.907177 5.167368 6.061648 3.048718 1.349074 7 N 7.601616 5.285950 5.338778 4.404486 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034815 8.925615 10.063297 10 C 7.189299 5.813298 5.928084 3.984775 2.080283 11 C 6.561159 3.982412 5.028211 3.741039 1.345160 12 C 4.052713 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744765 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944303 5.868547 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505576 12.144594 7.892484 9.066153 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701045 8.665381 10.768247 6.001737 6.949261 22 C 6.075625 9.886393 11.546424 6.880411 7.851014 23 C 6.760274 10.151403 11.120802 6.682556 7.904201 24 C 6.290455 9.249926 9.830216 5.534744 7.064526 25 C 4.973136 7.935796 8.914512 4.405269 6.053723 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980756 6.887602 6.546462 4.704041 3.122217 33 H 6.737335 3.365111 4.828210 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602064 6.005778 6.787061 37 H 4.427397 8.674034 11.298870 6.505036 7.192867 38 H 6.777671 10.747576 12.586829 7.899436 8.690943 39 H 7.115922 9.693851 9.668460 5.729881 7.404557 40 H 4.910863 7.321488 7.922380 3.570872 5.580699 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374237 44 H 4.113818 2.312376 6.121513 3.364315 2.072954 45 H 3.469335 3.842016 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539681 2.600253 5.139530 47 H 3.519089 4.381249 6.627518 3.931325 5.937969 48 H 4.645651 3.477942 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414894 6.377211 0.000000 9 N 9.063866 11.132910 7.617552 0.000000 10 C 1.321517 1.358158 5.693464 9.819721 0.000000 11 C 2.203699 1.321466 5.613853 11.222022 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270290 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157553 10.329340 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980256 7.992149 2.304925 7.760410 7.300752 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133333 10.263317 6.471873 1.163200 8.976748 20 C 5.554457 7.784804 2.454832 5.389839 6.772979 21 C 6.440167 8.698803 3.724344 4.831487 7.622097 22 C 7.152808 9.406117 4.867708 3.508833 8.222319 23 C 7.085736 9.284317 5.075384 2.592364 8.052056 24 C 6.288142 8.430473 4.238761 3.509921 7.248350 25 C 5.472096 7.641816 2.858098 4.832865 6.568493 26 C 3.967345 4.235142 4.396091 11.257937 4.550652 27 C 4.298815 4.257278 5.160077 11.410081 4.602552 28 C 5.365835 4.786302 6.515090 12.719897 5.417927 29 C 6.066675 5.267332 7.187959 13.816414 6.113402 30 C 5.836938 5.245081 6.664132 13.699684 6.073663 31 C 4.857164 4.749573 5.331944 12.486022 5.343221 32 H 2.100370 2.150389 6.316524 9.512185 1.081578 33 H 3.231201 2.149868 6.099333 12.167837 3.146228 34 H 3.226168 4.967921 1.880403 8.087028 4.335206 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843277 8.883940 3.348751 7.721525 8.153153 37 H 6.802029 9.024341 4.065726 5.637402 8.015161 38 H 7.972966 10.212862 5.828343 3.488893 9.013694 39 H 6.562206 8.578163 4.881147 3.491350 7.393033 40 H 5.092050 7.138161 2.510728 5.649224 6.155584 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004643 5.974131 8.264396 14.814774 6.922401 43 H 6.641732 5.939035 7.426100 14.617255 6.859185 44 H 3.260948 3.970294 4.054737 10.892419 4.124868 45 H 2.521960 4.199696 2.742487 9.135008 3.758380 46 H 5.586613 6.843779 2.960713 9.583041 6.568124 47 H 6.614493 7.835274 3.473846 10.542462 7.681382 48 H 6.030956 6.810602 4.158690 11.273447 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731840 4.781988 3.914749 4.692564 18 C 6.611854 4.330142 4.227557 3.662338 4.346441 19 C 10.264082 8.881978 8.853050 8.890330 9.230022 20 C 7.309187 5.297184 5.226718 4.916641 5.465133 21 C 8.284090 6.321271 6.463235 6.130110 6.765053 22 C 9.153077 7.397262 7.524140 7.324431 7.873303 23 C 9.153325 7.595890 7.556899 7.515573 7.904612 24 C 8.280357 6.770110 6.534335 6.570256 6.832696 25 C 7.315884 5.579825 5.285405 5.210332 5.525043 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497786 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366358 3.844356 4.425841 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344881 2.658616 1.921397 2.477938 3.055814 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078770 5.685381 5.840865 4.953358 5.698307 37 H 8.525786 6.466332 6.754322 6.299348 7.053580 38 H 9.985316 8.252244 8.484252 8.258641 8.859305 39 H 8.535036 7.239673 6.881939 7.045991 7.166448 40 H 6.780921 5.113683 4.579128 4.582305 4.737394 41 H 3.848324 3.800559 2.722160 3.875281 3.838662 42 H 5.322074 6.092906 5.430977 6.189673 6.111662 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697227 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200384 7.933936 12.645334 9.045847 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746701 7.906522 7.008223 8.765014 7.076464 33 H 5.678327 7.567057 7.153447 11.179729 8.001360 34 H 2.419864 4.139247 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544646 9.826015 44 H 3.363228 5.083689 4.955441 9.800543 6.064517 45 H 2.555791 3.869169 3.483059 8.044730 4.413092 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533558 4.422008 9.434066 5.597925 48 H 3.435153 5.727327 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969651 9.001906 8.952579 7.852899 6.652474 27 C 8.630687 9.525120 9.274493 8.063490 6.994383 28 C 10.016997 10.909607 10.633866 9.402266 8.360060 29 C 10.782031 11.775749 11.626900 10.449277 9.323761 30 C 10.267619 11.364510 11.379548 10.294628 9.076253 31 C 8.911630 10.035008 10.112537 9.078758 7.825608 32 H 7.833503 8.262564 7.985586 7.237010 6.752378 33 H 9.006954 9.962068 10.018094 9.125002 8.078406 34 H 5.034724 5.924456 5.771273 4.663884 3.474739 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957415 8.575011 7.312902 6.347453 42 H 11.860704 12.842026 12.663808 11.466454 10.364405 43 H 11.002210 12.151966 12.249966 11.210269 9.958379 44 H 7.010198 8.165109 8.485536 7.726563 6.498072 45 H 5.332110 6.430306 6.739188 6.041058 4.859679 46 H 6.416948 7.395894 7.258207 6.091592 4.864246 47 H 6.812165 7.961310 8.093344 7.110863 5.799158 48 H 7.819359 8.911869 8.890890 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208427 6.996533 7.068756 33 H 3.021510 3.488301 3.856526 3.849266 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100761 36 H 7.271936 8.291476 9.588156 10.018418 9.197712 37 H 8.273037 9.075982 10.449157 11.099937 10.460601 38 H 9.977498 10.544085 11.929473 12.766791 12.311241 39 H 8.079407 8.103769 9.386937 10.526608 10.514690 40 H 5.843027 6.072480 7.416201 8.426694 8.268094 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962745 4.917598 0.000000 35 H 2.820979 7.100333 4.723516 3.483238 0.000000 36 H 7.827507 8.709919 8.492813 5.178803 5.218628 37 H 9.080975 8.294919 9.184193 5.563718 6.814670 38 H 10.967078 9.010724 10.799634 6.946767 8.936832 39 H 9.377401 7.290222 9.403190 4.963133 8.061233 40 H 7.075558 6.407527 7.500469 2.706053 5.604039 41 H 3.371138 5.065896 4.067394 3.174848 4.530689 42 H 3.392059 7.756106 4.611530 6.933902 6.070354 43 H 2.137623 7.874468 3.951332 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149641 2.621645 3.063677 47 H 4.435081 8.525005 6.747797 3.870364 2.518517 48 H 3.081857 7.766875 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324998 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735952 9.997407 7.251273 5.383586 42 H 11.086562 12.184475 13.837502 11.501682 9.447779 43 H 9.711806 11.111839 13.067892 11.482242 9.190487 44 H 5.969982 7.012849 8.966430 8.252739 6.073698 45 H 4.768285 5.425333 7.242691 6.626235 4.572174 46 H 5.815614 6.862951 8.427186 6.311205 3.969924 47 H 5.433504 7.012980 8.901667 7.516338 5.117790 48 H 6.732507 8.112564 9.909020 8.020447 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524339 6.457591 6.095051 4.759627 4.397999 47 H 4.917460 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947407459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403464688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000013 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 3439 3363. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000161 -0.000003189 -0.000002006 2 9 -0.000000473 -0.000001528 -0.000000853 3 9 0.000002238 0.000002962 0.000001420 4 8 0.000000671 0.000000793 0.000000374 5 7 -0.000002137 0.000000695 0.000000938 6 7 -0.000002249 0.000001376 0.000001492 7 7 -0.000002882 0.000002188 0.000002197 8 7 0.000000496 -0.000000959 -0.000000781 9 7 -0.000000023 0.000001740 0.000001089 10 6 -0.000002803 0.000002472 0.000002168 11 6 -0.000002303 0.000001348 0.000001400 12 6 -0.000001512 -0.000000409 0.000000104 13 6 0.000000217 -0.000000116 -0.000000102 14 6 0.000000774 -0.000001306 -0.000001011 15 6 0.000002415 -0.000001056 -0.000001251 16 6 0.000000303 -0.000001620 -0.000001245 17 6 -0.000000502 -0.000002716 -0.000001693 18 6 -0.000000092 -0.000001519 -0.000000968 19 6 0.000000090 0.000001098 0.000000836 20 6 -0.000000015 -0.000000875 -0.000000490 21 6 -0.000000806 -0.000001286 -0.000000643 22 6 -0.000000778 -0.000000649 -0.000000249 23 6 -0.000000068 0.000000518 0.000000297 24 6 0.000000766 0.000000943 0.000000428 25 6 0.000000770 0.000000258 0.000000002 26 6 0.000000511 0.000000340 0.000000107 27 6 0.000001307 0.000001458 0.000000614 28 6 0.000001597 0.000001842 0.000000837 29 6 0.000001224 0.000001141 0.000000465 30 6 0.000000569 -0.000000015 -0.000000168 31 6 0.000000205 -0.000000385 -0.000000303 32 1 -0.000003115 0.000003094 0.000002749 33 1 -0.000002329 0.000000817 0.000001079 34 1 0.000000575 0.000000466 0.000000217 35 1 0.000000374 -0.000001963 -0.000001390 36 1 -0.000000738 -0.000003402 -0.000002064 37 1 -0.000001407 -0.000002151 -0.000001101 38 1 -0.000001369 -0.000000995 -0.000000335 39 1 0.000001349 0.000001813 0.000000886 40 1 0.000001321 0.000000643 0.000000083 41 1 0.000001545 0.000002031 0.000000975 42 1 0.000001501 0.000001469 0.000000621 43 1 0.000000242 -0.000000607 -0.000000451 44 1 -0.000001887 -0.000000996 -0.000000266 45 1 -0.000001772 -0.000000683 -0.000000010 46 1 0.000002809 -0.000000356 -0.000000894 47 1 0.000002831 -0.000001889 -0.000001907 48 1 0.000002721 -0.000000834 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000031 Search for a local minimum. Step number 215 out of a maximum of 270 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 215 DE= -4.00D-11 DEPred=-3.30D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.16641440D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001716 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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-1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 -0.00000 0.00000 -0.00000 -0.00000 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81028 -0.00000 0.00000 -0.00001 -0.00001 -1.81029 D66 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.290019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980902 6.702270 2 9 0 -2.021073 10.794849 2.824871 3 9 0 2.456002 9.486252 0.047735 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085111 11.153077 5.099841 6 7 0 2.101564 10.866818 5.939412 7 7 0 2.715606 12.471324 4.466384 8 7 0 -0.528668 7.361637 6.475025 9 7 0 3.815389 4.272248 11.916710 10 6 0 3.051862 11.684258 5.520923 11 6 0 1.469573 12.101881 4.227250 12 6 0 -0.145205 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319434 4.369445 15 6 0 -1.374617 7.097054 3.444431 16 6 0 -1.518757 7.871974 5.797057 17 6 0 -2.201516 7.295684 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743809 11.213989 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089393 6.421222 10.051807 22 6 0 0.857901 5.858347 10.892275 23 6 0 2.035993 5.322361 10.351026 24 6 0 2.253842 5.357320 8.966501 25 6 0 1.297090 5.919456 8.134984 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343973 9.807275 0.734077 29 6 0 0.385402 10.606025 0.126389 30 6 0 -0.757883 10.929728 0.851250 31 6 0 -0.900402 10.449181 2.143917 32 1 0 4.021023 11.717448 5.999918 33 1 0 0.817812 12.487734 3.456415 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243732 8.952913 4.122442 36 1 0 -2.739549 7.102785 8.976851 37 1 0 -0.985794 6.855629 10.483151 38 1 0 0.698123 5.838343 11.965389 39 1 0 3.166900 4.942148 8.552157 40 1 0 1.457182 5.942071 7.062404 41 1 0 1.969914 8.712423 2.474866 42 1 0 0.533517 10.963864 -0.886767 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972772 11.058202 4.869079 45 1 0 -0.281771 10.076400 6.174459 46 1 0 -0.494571 6.482807 3.647958 47 1 0 -2.270154 6.489643 3.598488 48 1 0 -1.344987 7.410123 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866807 5.493762 2.823404 0.000000 6 N 5.907173 5.167367 6.061637 3.048716 1.349074 7 N 7.601610 5.285950 5.338774 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344011 9 N 9.345494 12.620227 13.034812 8.925612 10.063296 10 C 7.189295 5.813297 5.928074 3.984777 2.080283 11 C 6.561152 3.982412 5.028210 3.741045 1.345160 12 C 4.052707 3.007085 5.792977 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744769 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944301 5.868540 18 C 2.542001 6.308367 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144592 7.892481 9.066152 20 C 3.980358 7.582250 9.429883 4.688936 5.977460 21 C 4.701046 8.665369 10.768236 6.001724 6.949236 22 C 6.075625 9.886382 11.546413 6.880399 7.850992 23 C 6.760273 10.151400 11.120800 6.682553 7.904200 24 C 6.290453 9.249932 9.830225 5.534751 7.064545 25 C 4.973134 7.935802 8.914522 4.405279 6.053744 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575816 29 C 7.846447 3.620577 2.355305 4.944935 5.052136 30 C 6.923783 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980752 6.887601 6.546450 4.704043 3.122217 33 H 6.737326 3.365111 4.828214 4.230253 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221679 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787054 37 H 4.427398 8.674013 11.298851 6.505016 7.192825 38 H 6.777672 10.747560 12.586813 7.899419 8.690910 39 H 7.115920 9.693863 9.668477 5.729896 7.404591 40 H 4.910859 7.321502 7.922401 3.570897 5.580742 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113811 2.312374 6.121509 3.364315 2.072953 45 H 3.469328 3.842015 6.736499 2.721303 2.045092 46 H 4.222535 4.647728 5.539690 2.600253 5.139531 47 H 3.519096 4.381246 6.627523 3.931325 5.937969 48 H 4.645655 3.477942 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377214 0.000000 9 N 9.063865 11.132912 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819723 0.000000 11 C 2.203699 1.321466 5.613855 11.222023 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233388 14 C 4.596664 5.838251 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980251 7.992143 2.304926 7.760409 7.300747 18 C 5.189653 7.306773 1.376115 6.856585 6.492203 19 C 8.133332 10.263319 6.471872 1.163200 8.976750 20 C 5.554455 7.784803 2.454832 5.389838 6.772978 21 C 6.440141 8.698776 3.724341 4.831487 7.622070 22 C 7.152785 9.406094 4.867705 3.508833 8.222295 23 C 7.085735 9.284318 5.075383 2.592364 8.052057 24 C 6.288166 8.430500 4.238762 3.509920 7.248379 25 C 5.472121 7.641845 2.858101 4.832864 6.568523 26 C 3.967340 4.235142 4.396090 11.257933 4.550649 27 C 4.298806 4.257277 5.160078 11.410078 4.602546 28 C 5.365826 4.786299 6.515091 12.719894 5.417919 29 C 6.066667 5.267328 7.187958 13.816410 6.113394 30 C 5.836932 5.245077 6.664132 13.699680 6.073657 31 C 4.857160 4.749571 5.331943 12.486019 5.343218 32 H 2.100370 2.150389 6.316526 9.512188 1.081578 33 H 3.231201 2.149868 6.099334 12.167838 3.146228 34 H 3.226168 4.967927 1.880402 8.087025 4.335209 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843271 8.883932 3.348751 7.721523 8.153146 37 H 6.801984 9.024294 4.065721 5.637403 8.015113 38 H 7.972930 10.212823 5.828340 3.488893 9.013655 39 H 6.562248 8.578211 4.881150 3.491349 7.393082 40 H 5.092100 7.138214 2.510733 5.649224 6.155639 41 H 4.081891 4.318743 4.905997 10.595723 4.391000 42 H 7.004634 5.974125 8.264396 14.814770 6.922392 43 H 6.641728 5.939032 7.426099 14.617252 6.859180 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843785 2.960711 9.583036 6.568126 47 H 6.614492 7.835276 3.473847 10.542461 7.681383 48 H 6.030952 6.810604 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742516 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731834 4.781986 3.914749 4.692567 18 C 6.611851 4.330137 4.227554 3.662337 4.346442 19 C 10.264083 8.881976 8.853047 8.890328 9.230020 20 C 7.309185 5.297181 5.226716 4.916640 5.465133 21 C 8.284065 6.321250 6.463223 6.130106 6.765056 22 C 9.153055 7.397245 7.524128 7.324428 7.873304 23 C 9.153325 7.595887 7.556896 7.515572 7.904610 24 C 8.280379 6.770123 6.534342 6.570258 6.832690 25 C 7.315908 5.579840 5.285413 5.210334 5.525038 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181298 4.690719 3.804158 4.784550 4.699153 29 C 4.497785 5.047838 4.346676 5.135768 5.140033 30 C 4.211042 4.366356 3.844355 4.425841 4.668440 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344886 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685374 5.840862 4.953359 5.698311 37 H 8.525742 6.466298 6.754301 6.299341 7.053584 38 H 9.985281 8.252219 8.484236 8.258636 8.859308 39 H 8.535076 7.239697 6.881953 7.045994 7.166440 40 H 6.780967 5.113715 4.579148 4.582309 4.737383 41 H 3.848327 3.800558 2.722160 3.875284 3.838666 42 H 5.322072 6.092904 5.430977 6.189674 6.111666 43 H 4.878647 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864281 8.200382 7.933934 12.645331 9.045845 31 C 4.513290 6.828553 6.574299 11.409047 7.713491 32 H 6.746702 7.906518 7.008222 8.765017 7.076464 33 H 5.678326 7.567049 7.153443 11.179729 8.001357 34 H 2.419864 4.139245 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747126 2.727838 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655015 6.844924 42 H 7.644940 10.048282 9.605401 13.830649 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363226 5.083683 4.955437 9.800541 6.064514 45 H 2.555790 3.869161 3.483055 8.044729 4.413089 46 H 2.756332 4.799408 4.170784 8.520716 5.052547 47 H 2.703542 4.533565 4.422012 9.434066 5.597927 48 H 3.435154 5.727330 5.397952 10.191626 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001895 8.952577 7.852906 6.652483 27 C 8.630676 9.525109 9.274490 8.063498 6.994393 28 C 10.016985 10.909596 10.633863 9.402274 8.360069 29 C 10.782019 11.775738 11.626898 10.449284 9.323770 30 C 10.267607 11.364499 11.379545 10.294635 9.076261 31 C 8.911618 10.034997 10.112534 9.078764 7.825616 32 H 7.833476 8.262540 7.985589 7.237041 6.752410 33 H 9.006930 9.962048 10.018093 9.125022 8.078427 34 H 5.034712 5.924446 5.771269 4.663891 3.474748 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957405 8.575009 7.312910 6.347463 42 H 11.860692 12.842015 12.663805 11.466461 10.364414 43 H 11.002198 12.151954 12.249963 11.210276 9.958386 44 H 7.010180 8.165093 8.485534 7.726575 6.498086 45 H 5.332089 6.430289 6.739186 6.041072 4.859696 46 H 6.416950 7.395895 7.258203 6.091584 4.864238 47 H 6.812175 7.961319 8.093344 7.110855 5.799150 48 H 7.819360 8.911869 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426508 6.208417 6.996524 7.068750 33 H 3.021515 3.488307 3.856531 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273017 9.075963 10.449137 11.099917 10.460580 38 H 9.977482 10.544068 11.929456 12.766773 12.311224 39 H 8.079421 8.103785 9.386954 10.526623 10.514704 40 H 5.843047 6.072502 7.416222 8.426712 8.268111 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686168 4.787800 5.493334 5.259849 47 H 4.009940 4.749547 5.680972 6.004336 5.435865 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962748 4.917604 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709913 8.492803 5.178801 5.218629 37 H 9.080954 8.294871 9.184150 5.563700 6.814662 38 H 10.967061 9.010682 10.799601 6.946753 8.936827 39 H 9.377414 7.290277 9.403227 4.963146 8.061237 40 H 7.075575 6.407585 7.500511 2.706077 5.604044 41 H 3.371138 5.065888 4.067401 3.174849 4.530690 42 H 3.392059 7.756096 4.611532 6.933903 6.070355 43 H 2.137623 7.874463 3.951332 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053242 46 H 4.261333 7.302313 6.149649 2.621644 3.063677 47 H 4.435081 8.525006 6.747800 3.870364 2.518516 48 H 3.081858 7.766873 5.619703 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325012 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735933 9.997391 7.251291 5.383609 42 H 11.086561 12.184454 13.837484 11.501698 9.447798 43 H 9.711804 11.111818 13.067875 11.482256 9.190503 44 H 5.969976 7.012816 8.966406 8.252761 6.073726 45 H 4.768277 5.425296 7.242665 6.626260 4.572208 46 H 5.815616 6.862955 8.427189 6.311194 3.969909 47 H 5.433512 7.012995 8.901679 7.516325 5.117771 48 H 6.732512 8.112566 9.909021 8.020439 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524346 6.457597 6.095054 4.759627 4.398000 47 H 4.917465 6.927967 6.017023 4.916231 4.842946 48 H 3.562378 5.190805 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949852143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405909217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2939 896. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3176 2688. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000307 -0.000003120 -0.000002009 2 9 -0.000000478 -0.000001492 -0.000000908 3 9 0.000002278 0.000002941 0.000001399 4 8 0.000000668 0.000000841 0.000000401 5 7 -0.000002052 0.000000779 0.000001002 6 7 -0.000002371 0.000001508 0.000001527 7 7 -0.000002888 0.000002366 0.000002174 8 7 0.000000379 -0.000000952 -0.000000714 9 7 0.000000066 0.000001669 0.000001172 10 6 -0.000002745 0.000002235 0.000002186 11 6 -0.000002507 0.000001122 0.000001313 12 6 -0.000001390 -0.000000274 0.000000105 13 6 0.000000052 -0.000000127 -0.000000111 14 6 0.000000853 -0.000001220 -0.000001049 15 6 0.000002356 -0.000001107 -0.000001292 16 6 0.000000425 -0.000001752 -0.000001156 17 6 -0.000000318 -0.000002760 -0.000001728 18 6 0.000000020 -0.000001565 -0.000000969 19 6 -0.000000183 0.000001287 0.000000603 20 6 -0.000000047 -0.000000806 -0.000000646 21 6 -0.000000767 -0.000001348 -0.000000657 22 6 -0.000000748 -0.000000679 -0.000000263 23 6 0.000000099 0.000000419 0.000000360 24 6 0.000000735 0.000000961 0.000000552 25 6 0.000000734 0.000000321 0.000000038 26 6 0.000000630 0.000000267 0.000000029 27 6 0.000001218 0.000001443 0.000000708 28 6 0.000001552 0.000001862 0.000000833 29 6 0.000001261 0.000001117 0.000000445 30 6 0.000000502 -0.000000002 -0.000000087 31 6 0.000000229 -0.000000404 -0.000000347 32 1 -0.000003069 0.000003101 0.000002776 33 1 -0.000002276 0.000000845 0.000001105 34 1 0.000000557 0.000000493 0.000000133 35 1 0.000000415 -0.000001982 -0.000001379 36 1 -0.000000815 -0.000003383 -0.000002036 37 1 -0.000001437 -0.000002205 -0.000001089 38 1 -0.000001397 -0.000001028 -0.000000364 39 1 0.000001341 0.000001867 0.000000883 40 1 0.000001346 0.000000657 0.000000137 41 1 0.000001540 0.000002036 0.000000973 42 1 0.000001504 0.000001471 0.000000605 43 1 0.000000239 -0.000000601 -0.000000452 44 1 -0.000001854 -0.000001044 -0.000000180 45 1 -0.000001746 -0.000000690 -0.000000058 46 1 0.000002827 -0.000000349 -0.000000884 47 1 0.000002845 -0.000001883 -0.000001900 48 1 0.000002720 -0.000000838 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000038 Search for a local minimum. Step number 216 out of a maximum of 270 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 216 DE= 9.09D-13 DEPred=-7.29D-12 R=-1.25D-01 Trust test=-1.25D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.11279978D-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= 2.67625264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 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1.33009 0.00000 0.00000 0.00000 0.00000 1.33009 D67 0.27604 0.00000 0.00000 0.00001 0.00001 0.27604 D68 -2.86677 -0.00000 0.00000 0.00000 0.00000 -2.86677 D69 -0.01413 -0.00000 0.00000 0.00000 0.00000 -0.01413 D70 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D71 3.10024 0.00000 0.00000 0.00000 0.00000 3.10024 D72 -0.02889 0.00000 0.00000 0.00000 0.00000 -0.02889 D73 2.85491 0.00000 0.00000 0.00003 0.00003 2.85494 D74 -0.28473 0.00000 0.00000 0.00003 0.00003 -0.28470 D75 -0.29974 0.00000 0.00000 0.00003 0.00003 -0.29971 D76 2.84380 0.00000 0.00000 0.00003 0.00003 2.84383 D77 3.13236 -0.00000 0.00000 0.00000 0.00000 3.13236 D78 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D79 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D80 3.11025 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D82 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D83 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D84 3.14096 0.00000 0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.069569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980904 6.702273 2 9 0 -2.021070 10.794857 2.824872 3 9 0 2.455991 9.486234 0.047727 4 8 0 1.048789 8.394541 4.499216 5 7 0 1.085117 11.153079 5.099839 6 7 0 2.101568 10.866821 5.939413 7 7 0 2.715619 12.471315 4.466375 8 7 0 -0.528667 7.361643 6.475028 9 7 0 3.815388 4.272248 11.916712 10 6 0 3.051871 11.684254 5.520919 11 6 0 1.469584 12.101875 4.227241 12 6 0 -0.145201 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200851 14 6 0 -1.387757 8.319441 4.369449 15 6 0 -1.374622 7.097060 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201517 7.295682 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743810 11.213991 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089411 6.421186 10.051806 22 6 0 0.857883 5.858312 10.892274 23 6 0 2.035993 5.322362 10.351028 24 6 0 2.253860 5.357357 8.966507 25 6 0 1.297107 5.919492 8.134990 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328119 2.028189 28 6 0 1.343966 9.807264 0.734071 29 6 0 0.385396 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449184 2.143916 32 1 0 4.021031 11.717443 5.999916 33 1 0 0.817826 12.487726 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952921 4.122447 36 1 0 -2.739553 7.102782 8.976850 37 1 0 -0.985828 6.855563 10.483148 38 1 0 0.698090 5.838278 11.965385 39 1 0 3.166932 4.942213 8.552166 40 1 0 1.457213 5.942133 7.062413 41 1 0 1.969908 8.712414 2.474862 42 1 0 0.533509 10.963852 -0.886773 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972767 11.058208 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494576 6.482813 3.647959 47 1 0 -2.270159 6.489650 3.598496 48 1 0 -1.344996 7.410128 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411586 3.866807 5.493769 2.823402 0.000000 6 N 5.907178 5.167368 6.061649 3.048718 1.349074 7 N 7.601617 5.285949 5.338779 4.404485 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034816 8.925616 10.063299 10 C 7.189300 5.813297 5.928085 3.984775 2.080283 11 C 6.561159 3.982411 5.028211 3.741038 1.345160 12 C 4.052714 3.007085 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744764 3.804663 5.649723 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298887 9.522401 4.944304 5.868548 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144594 7.892485 9.066155 20 C 3.980358 7.582254 9.429883 4.688939 5.977464 21 C 4.701045 8.665384 10.768249 6.001740 6.949267 22 C 6.075625 9.886396 11.546426 6.880413 7.851019 23 C 6.760274 10.151404 11.120802 6.682556 7.904203 24 C 6.290456 9.249925 9.830215 5.534742 7.064523 25 C 4.973136 7.935795 8.914509 4.405267 6.053719 26 C 5.253768 2.376527 3.627470 2.356602 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052142 30 C 6.923785 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980757 6.887601 6.546464 4.704041 3.122217 33 H 6.737335 3.365110 4.828209 4.230244 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787062 37 H 4.427397 8.674039 11.298874 6.505041 7.192877 38 H 6.777671 10.747580 12.586833 7.899439 8.690950 39 H 7.115922 9.693848 9.668456 5.729877 7.404551 40 H 4.910864 7.321485 7.922375 3.570867 5.580691 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014948 43 H 7.364750 2.559586 4.513732 5.765777 5.374237 44 H 4.113818 2.312376 6.121514 3.364315 2.072954 45 H 3.469336 3.842016 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539680 2.600253 5.139530 47 H 3.519088 4.381250 6.627516 3.931325 5.937969 48 H 4.645651 3.477943 4.927404 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063867 11.132911 7.617552 0.000000 10 C 1.321517 1.358158 5.693465 9.819723 0.000000 11 C 2.203699 1.321466 5.613854 11.222024 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838248 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157553 10.329340 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980258 7.992151 2.304925 7.760410 7.300753 18 C 5.189658 7.306777 1.376115 6.856586 6.492207 19 C 8.133334 10.263318 6.471873 1.163200 8.976750 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440174 8.698810 3.724345 4.831487 7.622104 22 C 7.152815 9.406124 4.867708 3.508833 8.222326 23 C 7.085738 9.284318 5.075385 2.592364 8.052058 24 C 6.288139 8.430469 4.238760 3.509920 7.248346 25 C 5.472092 7.641812 2.858098 4.832864 6.568489 26 C 3.967346 4.235141 4.396091 11.257937 4.550652 27 C 4.298816 4.257278 5.160077 11.410082 4.602553 28 C 5.365837 4.786302 6.515090 12.719897 5.417928 29 C 6.066677 5.267332 7.187959 13.816414 6.113402 30 C 5.836939 5.245080 6.664133 13.699684 6.073663 31 C 4.857164 4.749572 5.331944 12.486023 5.343221 32 H 2.100370 2.150389 6.316525 9.512187 1.081578 33 H 3.231202 2.149868 6.099333 12.167838 3.146228 34 H 3.226169 4.967921 1.880403 8.087029 4.335206 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843279 8.883942 3.348751 7.721526 8.153154 37 H 6.802039 9.024352 4.065727 5.637402 8.015172 38 H 7.972975 10.212871 5.828344 3.488892 9.013704 39 H 6.562199 8.578155 4.881147 3.491350 7.393024 40 H 5.092041 7.138152 2.510727 5.649224 6.155574 41 H 4.081902 4.318743 4.905996 10.595727 4.391007 42 H 7.004644 5.974131 8.264396 14.814774 6.922401 43 H 6.641732 5.939035 7.426100 14.617256 6.859185 44 H 3.260948 3.970294 4.054737 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135008 3.758380 46 H 5.586614 6.843778 2.960714 9.583041 6.568124 47 H 6.614493 7.835273 3.473846 10.542461 7.681382 48 H 6.030957 6.810602 4.158690 11.273447 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159686 4.731841 4.781989 3.914749 4.692563 18 C 6.611855 4.330143 4.227558 3.662338 4.346441 19 C 10.264083 8.881979 8.853050 8.890330 9.230022 20 C 7.309189 5.297185 5.226719 4.916641 5.465133 21 C 8.284096 6.321275 6.463238 6.130111 6.765052 22 C 9.153082 7.397266 7.524142 7.324432 7.873302 23 C 9.153326 7.595891 7.556900 7.515573 7.904612 24 C 8.280353 6.770108 6.534333 6.570256 6.832696 25 C 7.315880 5.579822 5.285403 5.210331 5.525044 26 C 3.187442 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784547 4.699148 29 C 4.497786 5.047841 4.346676 5.135766 5.140028 30 C 4.211043 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803421 5.819471 34 H 4.344880 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078771 5.685382 5.840866 4.953358 5.698306 37 H 8.525796 6.466340 6.754327 6.299350 7.053579 38 H 9.985325 8.252250 8.484256 8.258642 8.859304 39 H 8.535028 7.239668 6.881936 7.045990 7.166449 40 H 6.780912 5.113677 4.579123 4.582304 4.737396 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092907 5.430977 6.189672 6.111661 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200384 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574303 11.409050 7.713495 32 H 6.746701 7.906524 7.008224 8.765016 7.076466 33 H 5.678327 7.567058 7.153448 11.179730 8.001361 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363228 5.083689 4.955441 9.800543 6.064517 45 H 2.555791 3.869170 3.483060 8.044731 4.413093 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533557 4.422007 9.434066 5.597924 48 H 3.435153 5.727327 5.397952 10.191630 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001908 8.952580 7.852897 6.652472 27 C 8.630690 9.525122 9.274493 8.063488 6.994381 28 C 10.016999 10.909609 10.633866 9.402265 8.360057 29 C 10.782033 11.775751 11.626901 10.449275 9.323759 30 C 10.267622 11.364513 11.379548 10.294627 9.076251 31 C 8.911633 10.035010 10.112537 9.078756 7.825607 32 H 7.833511 8.262572 7.985588 7.237006 6.752373 33 H 9.006960 9.962074 10.018095 9.124999 8.078402 34 H 5.034726 5.924459 5.771273 4.663883 3.474737 35 H 6.797652 8.063943 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179279 8.957418 8.575012 7.312900 6.347450 42 H 11.860706 12.842029 12.663809 11.466452 10.364403 43 H 11.002213 12.151968 12.249967 11.210268 9.958377 44 H 7.010202 8.165112 8.485536 7.726560 6.498069 45 H 5.332115 6.430310 6.739189 6.041055 4.859675 46 H 6.416948 7.395894 7.258207 6.091593 4.864248 47 H 6.812163 7.961308 8.093343 7.110864 5.799159 48 H 7.819359 8.911869 8.890890 7.766405 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208428 6.996534 7.068756 33 H 3.021509 3.488300 3.856525 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271936 8.291476 9.588156 10.018418 9.197713 37 H 8.273042 9.075987 10.449161 11.099942 10.460605 38 H 9.977502 10.544088 11.929476 12.766794 12.311245 39 H 8.079403 8.103765 9.386934 10.526604 10.514687 40 H 5.843023 6.072476 7.416196 8.426689 8.268090 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330315 3.686160 4.787791 5.493327 5.259844 47 H 4.009939 4.749543 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962745 4.917597 0.000000 35 H 2.820979 7.100332 4.723515 3.483238 0.000000 36 H 7.827507 8.709921 8.492814 5.178803 5.218628 37 H 9.080980 8.294931 9.184202 5.563722 6.814672 38 H 10.967081 9.010735 10.799642 6.946770 8.936833 39 H 9.377398 7.290213 9.403183 4.963130 8.061232 40 H 7.075554 6.407516 7.500461 2.706047 5.604037 41 H 3.371138 5.065897 4.067394 3.174847 4.530688 42 H 3.392059 7.756107 4.611530 6.933902 6.070354 43 H 2.137623 7.874468 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691729 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525005 6.747796 3.870363 2.518517 48 H 3.081857 7.766876 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735956 9.997410 7.251270 5.383581 42 H 11.086562 12.184479 13.837505 11.501679 9.447775 43 H 9.711806 11.111843 13.067896 11.482239 9.190483 44 H 5.969983 7.012856 8.966435 8.252734 6.073692 45 H 4.768286 5.425342 7.242697 6.626230 4.572167 46 H 5.815614 6.862950 8.427185 6.311207 3.969926 47 H 5.433503 7.012976 8.901664 7.516340 5.117793 48 H 6.732507 8.112564 9.909020 8.020448 5.636354 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457589 6.095050 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190800 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946832760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402890015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000141 -0.000003193 -0.000002029 2 9 -0.000000445 -0.000001541 -0.000000863 3 9 0.000002228 0.000002966 0.000001421 4 8 0.000000668 0.000000798 0.000000348 5 7 -0.000002139 0.000000700 0.000000889 6 7 -0.000002219 0.000001348 0.000001481 7 7 -0.000002885 0.000002154 0.000002148 8 7 0.000000512 -0.000000970 -0.000000748 9 7 -0.000000025 0.000001747 0.000001086 10 6 -0.000002838 0.000002498 0.000002214 11 6 -0.000002277 0.000001391 0.000001450 12 6 -0.000001541 -0.000000452 0.000000105 13 6 0.000000281 -0.000000077 -0.000000102 14 6 0.000000741 -0.000001350 -0.000000986 15 6 0.000002436 -0.000001050 -0.000001245 16 6 0.000000270 -0.000001591 -0.000001240 17 6 -0.000000498 -0.000002718 -0.000001700 18 6 -0.000000094 -0.000001512 -0.000000991 19 6 0.000000112 0.000001076 0.000000851 20 6 -0.000000016 -0.000000881 -0.000000474 21 6 -0.000000803 -0.000001279 -0.000000651 22 6 -0.000000765 -0.000000654 -0.000000250 23 6 -0.000000107 0.000000542 0.000000298 24 6 0.000000763 0.000000947 0.000000399 25 6 0.000000780 0.000000240 0.000000010 26 6 0.000000492 0.000000361 0.000000114 27 6 0.000001316 0.000001462 0.000000604 28 6 0.000001624 0.000001822 0.000000846 29 6 0.000001206 0.000001152 0.000000462 30 6 0.000000580 -0.000000018 -0.000000184 31 6 0.000000175 -0.000000378 -0.000000255 32 1 -0.000003112 0.000003097 0.000002745 33 1 -0.000002334 0.000000806 0.000001078 34 1 0.000000564 0.000000460 0.000000246 35 1 0.000000366 -0.000001959 -0.000001394 36 1 -0.000000728 -0.000003411 -0.000002055 37 1 -0.000001415 -0.000002147 -0.000001106 38 1 -0.000001374 -0.000000999 -0.000000337 39 1 0.000001352 0.000001817 0.000000887 40 1 0.000001318 0.000000653 0.000000081 41 1 0.000001543 0.000002033 0.000000973 42 1 0.000001501 0.000001469 0.000000620 43 1 0.000000243 -0.000000608 -0.000000454 44 1 -0.000001884 -0.000000990 -0.000000285 45 1 -0.000001774 -0.000000680 -0.000000000 46 1 0.000002797 -0.000000355 -0.000000898 47 1 0.000002826 -0.000001892 -0.000001908 48 1 0.000002721 -0.000000834 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000033 Search for a local minimum. Step number 217 out of a maximum of 270 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 217 DE= 2.23D-11 DEPred=-1.07D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.17546068D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001662 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.109556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980902 6.702270 2 9 0 -2.021072 10.794850 2.824872 3 9 0 2.456000 9.486248 0.047734 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085112 11.153078 5.099840 6 7 0 2.101566 10.866819 5.939411 7 7 0 2.715608 12.471323 4.466382 8 7 0 -0.528668 7.361638 6.475025 9 7 0 3.815389 4.272248 11.916710 10 6 0 3.051864 11.684258 5.520921 11 6 0 1.469575 12.101880 4.227248 12 6 0 -0.145204 10.402452 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319435 4.369446 15 6 0 -1.374618 7.097055 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201516 7.295683 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743809 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089397 6.421215 10.051807 22 6 0 0.857897 5.858340 10.892275 23 6 0 2.035993 5.322361 10.351026 24 6 0 2.253846 5.357328 8.966502 25 6 0 1.297093 5.919463 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028192 28 6 0 1.343972 9.807272 0.734076 29 6 0 0.385401 10.606024 0.126389 30 6 0 -0.757883 10.929728 0.851250 31 6 0 -0.900401 10.449182 2.143917 32 1 0 4.021025 11.717447 5.999917 33 1 0 0.817814 12.487732 3.456412 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952914 4.122443 36 1 0 -2.739550 7.102783 8.976850 37 1 0 -0.985801 6.855616 10.483150 38 1 0 0.698116 5.838330 11.965388 39 1 0 3.166906 4.942161 8.552159 40 1 0 1.457188 5.942083 7.062406 41 1 0 1.969913 8.712421 2.474865 42 1 0 0.533515 10.963862 -0.886768 43 1 0 -1.539961 11.550723 0.427233 44 1 0 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6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284956 19 C 8.184973 11.505573 12.144592 7.892482 9.066153 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665371 10.768239 6.001727 6.949242 22 C 6.075625 9.886384 11.546416 6.880402 7.850998 23 C 6.760273 10.151400 11.120801 6.682553 7.904200 24 C 6.290454 9.249930 9.830223 5.534749 7.064540 25 C 4.973134 7.935800 8.914520 4.405276 6.053739 26 C 5.253767 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574697 28 C 7.601943 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629768 32 H 7.980754 6.887600 6.546453 4.704043 3.122217 33 H 6.737328 3.365110 4.828214 4.230252 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221678 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427398 8.674018 11.298856 6.505021 7.192835 38 H 6.777672 10.747563 12.586817 7.899423 8.690918 39 H 7.115920 9.693859 9.668473 5.729892 7.404583 40 H 4.910860 7.321498 7.922396 3.570891 5.580732 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113813 2.312374 6.121510 3.364315 2.072953 45 H 3.469330 3.842015 6.736500 2.721302 2.045092 46 H 4.222534 4.647729 5.539688 2.600253 5.139531 47 H 3.519094 4.381247 6.627522 3.931325 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063865 11.132912 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819724 0.000000 11 C 2.203699 1.321466 5.613855 11.222023 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270288 4.339883 2.937315 9.935286 4.233389 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830599 3.157552 10.329337 6.704326 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980253 7.992145 2.304926 7.760409 7.300749 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133333 10.263319 6.471872 1.163200 8.976750 20 C 5.554456 7.784804 2.454832 5.389838 6.772980 21 C 6.440148 8.698783 3.724342 4.831487 7.622078 22 C 7.152792 9.406101 4.867706 3.508833 8.222302 23 C 7.085736 9.284318 5.075383 2.592364 8.052058 24 C 6.288161 8.430494 4.238761 3.509920 7.248373 25 C 5.472116 7.641839 2.858100 4.832864 6.568517 26 C 3.967341 4.235142 4.396090 11.257934 4.550650 27 C 4.298808 4.257278 5.160078 11.410079 4.602547 28 C 5.365828 4.786299 6.515091 12.719894 5.417921 29 C 6.066669 5.267328 7.187958 13.816411 6.113395 30 C 5.836933 5.245077 6.664132 13.699681 6.073658 31 C 4.857160 4.749571 5.331943 12.486019 5.343218 32 H 2.100370 2.150389 6.316527 9.512188 1.081578 33 H 3.231201 2.149868 6.099334 12.167838 3.146228 34 H 3.226168 4.967926 1.880402 8.087025 4.335209 35 H 5.083897 6.090365 3.317868 10.925757 6.120401 36 H 6.843274 8.883935 3.348751 7.721524 8.153149 37 H 6.801996 9.024306 4.065722 5.637403 8.015126 38 H 7.972940 10.212833 5.828340 3.488893 9.013665 39 H 6.562238 8.578200 4.881149 3.491349 7.393071 40 H 5.092088 7.138202 2.510732 5.649224 6.155627 41 H 4.081893 4.318744 4.905997 10.595724 4.391002 42 H 7.004636 5.974126 8.264396 14.814771 6.922394 43 H 6.641728 5.939031 7.426099 14.617252 6.859180 44 H 3.260949 3.970292 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843784 2.960712 9.583037 6.568126 47 H 6.614493 7.835276 3.473847 10.542461 7.681383 48 H 6.030952 6.810603 4.158688 11.273443 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611852 4.330138 4.227555 3.662337 4.346442 19 C 10.264083 8.881976 8.853047 8.890328 9.230020 20 C 7.309186 5.297182 5.226716 4.916640 5.465133 21 C 8.284071 6.321255 6.463225 6.130107 6.765055 22 C 9.153061 7.397249 7.524131 7.324428 7.873304 23 C 9.153325 7.595888 7.556897 7.515572 7.904610 24 C 8.280374 6.770120 6.534340 6.570257 6.832691 25 C 7.315903 5.579836 5.285411 5.210333 5.525039 26 C 3.187444 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668439 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953359 5.698310 37 H 8.525753 6.466306 6.754306 6.299343 7.053583 38 H 9.985290 8.252225 8.484240 8.258637 8.859307 39 H 8.535067 7.239691 6.881949 7.045993 7.166442 40 H 6.780957 5.113707 4.579143 4.582308 4.737386 41 H 3.848327 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878647 5.049173 4.694441 5.099552 5.382005 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980587 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312502 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864281 8.200382 7.933934 12.645332 9.045846 31 C 4.513290 6.828554 6.574300 11.409047 7.713492 32 H 6.746702 7.906520 7.008223 8.765017 7.076465 33 H 5.678327 7.567051 7.153444 11.179729 8.001358 34 H 2.419865 4.139245 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655015 6.844925 42 H 7.644939 10.048282 9.605401 13.830649 10.570262 43 H 6.509120 8.763070 8.638179 13.544644 9.826012 44 H 3.363226 5.083684 4.955437 9.800541 6.064514 45 H 2.555790 3.869164 3.483056 8.044729 4.413089 46 H 2.756332 4.799408 4.170784 8.520717 5.052547 47 H 2.703542 4.533563 4.422011 9.434066 5.597927 48 H 3.435153 5.727329 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952577 7.852904 6.652480 27 C 8.630679 9.525111 9.274491 8.063496 6.994391 28 C 10.016988 10.909599 10.633864 9.402272 8.360067 29 C 10.782022 11.775740 11.626898 10.449283 9.323768 30 C 10.267610 11.364501 11.379545 10.294633 9.076259 31 C 8.911620 10.034999 10.112534 9.078762 7.825614 32 H 7.833484 8.262547 7.985589 7.237035 6.752403 33 H 9.006936 9.962053 10.018094 9.125018 8.078423 34 H 5.034714 5.924448 5.771270 4.663889 3.474746 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957407 8.575010 7.312908 6.347461 42 H 11.860695 12.842018 12.663806 11.466459 10.364412 43 H 11.002201 12.151957 12.249964 11.210274 9.958384 44 H 7.010184 8.165097 8.485534 7.726572 6.498082 45 H 5.332094 6.430292 6.739186 6.041068 4.859692 46 H 6.416950 7.395895 7.258204 6.091586 4.864240 47 H 6.812173 7.961317 8.093344 7.110857 5.799152 48 H 7.819360 8.911869 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426509 6.208419 6.996525 7.068751 33 H 3.021514 3.488306 3.856530 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273021 9.075968 10.449142 11.099922 10.460585 38 H 9.977485 10.544072 11.929460 12.766777 12.311228 39 H 8.079417 8.103781 9.386950 10.526619 10.514700 40 H 5.843042 6.072497 7.416217 8.426708 8.268107 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962748 4.917603 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827504 8.709916 8.492806 5.178801 5.218629 37 H 9.080959 8.294884 9.184160 5.563704 6.814664 38 H 10.967065 9.010694 10.799609 6.946756 8.936828 39 H 9.377411 7.290265 9.403218 4.963143 8.061236 40 H 7.075571 6.407572 7.500501 2.706071 5.604042 41 H 3.371138 5.065890 4.067400 3.174849 4.530690 42 H 3.392059 7.756097 4.611531 6.933903 6.070354 43 H 2.137623 7.874463 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691724 3.639878 2.570028 45 H 4.094746 4.608420 3.796232 2.550677 3.053242 46 H 4.261333 7.302313 6.149647 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081858 7.766873 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735938 9.997395 7.251286 5.383604 42 H 11.086561 12.184459 13.837488 11.501694 9.447793 43 H 9.711804 11.111822 13.067879 11.482252 9.190499 44 H 5.969978 7.012824 8.966412 8.252755 6.073719 45 H 4.768279 5.425305 7.242671 6.626254 4.572199 46 H 5.815616 6.862954 8.427188 6.311197 3.969912 47 H 5.433510 7.012992 8.901676 7.516328 5.117776 48 H 6.732510 8.112566 9.909021 8.020441 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524345 6.457596 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842946 48 H 3.562377 5.190804 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949375577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405432675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000021 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3503 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000338 -0.000003117 -0.000002012 2 9 -0.000000487 -0.000001490 -0.000000908 3 9 0.000002276 0.000002944 0.000001398 4 8 0.000000645 0.000000838 0.000000400 5 7 -0.000002007 0.000000737 0.000001029 6 7 -0.000002419 0.000001535 0.000001468 7 7 -0.000002841 0.000002400 0.000002159 8 7 0.000000348 -0.000000960 -0.000000676 9 7 0.000000009 0.000001703 0.000001120 10 6 -0.000002755 0.000002205 0.000002219 11 6 -0.000002555 0.000001101 0.000001349 12 6 -0.000001377 -0.000000269 0.000000124 13 6 0.000000082 -0.000000113 -0.000000118 14 6 0.000000843 -0.000001231 -0.000001059 15 6 0.000002367 -0.000001098 -0.000001288 16 6 0.000000488 -0.000001767 -0.000001128 17 6 -0.000000329 -0.000002768 -0.000001693 18 6 0.000000071 -0.000001548 -0.000001059 19 6 0.000000100 0.000001119 0.000000850 20 6 -0.000000045 -0.000000821 -0.000000609 21 6 -0.000000800 -0.000001319 -0.000000742 22 6 -0.000000907 -0.000000607 -0.000000204 23 6 0.000000011 0.000000470 0.000000285 24 6 0.000000750 0.000000977 0.000000356 25 6 0.000000662 0.000000355 0.000000022 26 6 0.000000623 0.000000271 0.000000032 27 6 0.000001204 0.000001451 0.000000711 28 6 0.000001563 0.000001853 0.000000839 29 6 0.000001252 0.000001125 0.000000446 30 6 0.000000503 -0.000000003 -0.000000090 31 6 0.000000257 -0.000000421 -0.000000343 32 1 -0.000003062 0.000003107 0.000002772 33 1 -0.000002285 0.000000850 0.000001086 34 1 0.000000558 0.000000495 0.000000134 35 1 0.000000409 -0.000001983 -0.000001381 36 1 -0.000000813 -0.000003384 -0.000002037 37 1 -0.000001415 -0.000002208 -0.000001086 38 1 -0.000001378 -0.000001036 -0.000000317 39 1 0.000001379 0.000001840 0.000000894 40 1 0.000001348 0.000000649 0.000000159 41 1 0.000001540 0.000002037 0.000000972 42 1 0.000001505 0.000001472 0.000000603 43 1 0.000000239 -0.000000600 -0.000000455 44 1 -0.000001852 -0.000001043 -0.000000185 45 1 -0.000001748 -0.000000679 -0.000000069 46 1 0.000002821 -0.000000347 -0.000000885 47 1 0.000002840 -0.000001886 -0.000001902 48 1 0.000002720 -0.000000840 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000035 Search for a local minimum. Step number 218 out of a maximum of 270 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 218 DE= 1.27D-11 DEPred=-7.11D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.27968979D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001675 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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-1.06305 D48 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00000 0.00000 2.03923 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00000 0.00000 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33853 0.00000 0.00000 0.00000 0.00000 2.33854 D64 -0.80428 0.00000 0.00000 0.00000 0.00000 -0.80427 D65 -1.81029 0.00000 0.00000 0.00001 0.00001 -1.81028 D66 1.33009 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D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.124930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980903 6.702272 2 9 0 -2.021070 10.794858 2.824873 3 9 0 2.455991 9.486234 0.047727 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085117 11.153079 5.099839 6 7 0 2.101568 10.866821 5.939413 7 7 0 2.715620 12.471314 4.466375 8 7 0 -0.528667 7.361643 6.475028 9 7 0 3.815389 4.272249 11.916713 10 6 0 3.051871 11.684253 5.520920 11 6 0 1.469585 12.101874 4.227242 12 6 0 -0.145200 10.402456 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387757 8.319441 4.369449 15 6 0 -1.374622 7.097060 3.444434 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201517 7.295682 8.059295 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743810 11.213992 20 6 0 0.112753 6.453841 8.663789 21 6 0 -0.089411 6.421186 10.051806 22 6 0 0.857883 5.858312 10.892274 23 6 0 2.035993 5.322362 10.351029 24 6 0 2.253860 5.357358 8.966507 25 6 0 1.297107 5.919492 8.134990 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328119 2.028189 28 6 0 1.343965 9.807264 0.734071 29 6 0 0.385396 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449184 2.143916 32 1 0 4.021032 11.717442 5.999916 33 1 0 0.817827 12.487725 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952921 4.122447 36 1 0 -2.739553 7.102781 8.976850 37 1 0 -0.985828 6.855563 10.483148 38 1 0 0.698089 5.838279 11.965385 39 1 0 3.166932 4.942214 8.552166 40 1 0 1.457214 5.942133 7.062413 41 1 0 1.969907 8.712414 2.474861 42 1 0 0.533509 10.963852 -0.886773 43 1 0 -1.539962 11.550724 0.427231 44 1 0 -0.972767 11.058209 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494576 6.482813 3.647959 47 1 0 -2.270160 6.489650 3.598496 48 1 0 -1.344996 7.410129 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866807 5.493769 2.823402 0.000000 6 N 5.907178 5.167368 6.061650 3.048718 1.349074 7 N 7.601617 5.285950 5.338779 4.404485 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344011 9 N 9.345496 12.620231 13.034816 8.925616 10.063298 10 C 7.189301 5.813297 5.928085 3.984775 2.080283 11 C 6.561160 3.982412 5.028211 3.741038 1.345160 12 C 4.052715 3.007085 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744764 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246396 17 C 1.715255 6.298887 9.522401 4.944304 5.868548 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144595 7.892485 9.066154 20 C 3.980358 7.582254 9.429883 4.688939 5.977464 21 C 4.701045 8.665384 10.768249 6.001740 6.949266 22 C 6.075625 9.886395 11.546426 6.880413 7.851018 23 C 6.760274 10.151404 11.120802 6.682556 7.904202 24 C 6.290456 9.249925 9.830215 5.534742 7.064522 25 C 4.973136 7.935794 8.914509 4.405267 6.053718 26 C 5.253768 2.376527 3.627470 2.356603 2.962342 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052142 30 C 6.923785 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629771 32 H 7.980757 6.887602 6.546464 4.704041 3.122217 33 H 6.737336 3.365110 4.828209 4.230244 2.133918 34 H 4.084738 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787063 37 H 4.427396 8.674039 11.298874 6.505041 7.192876 38 H 6.777671 10.747580 12.586833 7.899439 8.690950 39 H 7.115922 9.693848 9.668456 5.729877 7.404549 40 H 4.910864 7.321485 7.922375 3.570867 5.580690 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885291 4.508963 2.598573 5.989637 6.014948 43 H 7.364750 2.559586 4.513732 5.765777 5.374237 44 H 4.113819 2.312376 6.121514 3.364315 2.072954 45 H 3.469337 3.842016 6.736501 2.721301 2.045092 46 H 4.222531 4.647729 5.539680 2.600253 5.139530 47 H 3.519087 4.381250 6.627516 3.931325 5.937969 48 H 4.645650 3.477943 4.927404 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414894 6.377211 0.000000 9 N 9.063866 11.132910 7.617553 0.000000 10 C 1.321517 1.358158 5.693464 9.819722 0.000000 11 C 2.203699 1.321466 5.613853 11.222023 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157553 10.329341 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980258 7.992151 2.304925 7.760410 7.300753 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133333 10.263317 6.471873 1.163200 8.976748 20 C 5.554458 7.784804 2.454832 5.389839 6.772980 21 C 6.440173 8.698809 3.724345 4.831487 7.622103 22 C 7.152814 9.406123 4.867708 3.508834 8.222325 23 C 7.085737 9.284317 5.075385 2.592364 8.052057 24 C 6.288138 8.430467 4.238760 3.509921 7.248345 25 C 5.472090 7.641811 2.858098 4.832865 6.568487 26 C 3.967346 4.235142 4.396091 11.257937 4.550652 27 C 4.298816 4.257279 5.160077 11.410082 4.602553 28 C 5.365837 4.786302 6.515090 12.719898 5.417928 29 C 6.066677 5.267333 7.187959 13.816415 6.113403 30 C 5.836939 5.245081 6.664133 13.699684 6.073663 31 C 4.857164 4.749573 5.331944 12.486023 5.343221 32 H 2.100370 2.150389 6.316524 9.512185 1.081578 33 H 3.231201 2.149868 6.099333 12.167838 3.146228 34 H 3.226168 4.967920 1.880403 8.087029 4.335205 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843279 8.883942 3.348751 7.721526 8.153155 37 H 6.802039 9.024351 4.065727 5.637402 8.015171 38 H 7.972975 10.212871 5.828344 3.488893 9.013703 39 H 6.562198 8.578153 4.881147 3.491350 7.393023 40 H 5.092039 7.138150 2.510727 5.649224 6.155573 41 H 4.081902 4.318743 4.905996 10.595727 4.391007 42 H 7.004644 5.974131 8.264396 14.814774 6.922402 43 H 6.641733 5.939036 7.426100 14.617256 6.859185 44 H 3.260948 3.970294 4.054737 10.892419 4.124868 45 H 2.521960 4.199696 2.742487 9.135008 3.758380 46 H 5.586614 6.843778 2.960714 9.583042 6.568124 47 H 6.614493 7.835273 3.473846 10.542462 7.681382 48 H 6.030956 6.810602 4.158690 11.273448 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731842 4.781989 3.914749 4.692563 18 C 6.611855 4.330143 4.227558 3.662338 4.346441 19 C 10.264083 8.881978 8.853050 8.890330 9.230023 20 C 7.309188 5.297185 5.226719 4.916641 5.465133 21 C 8.284095 6.321275 6.463238 6.130111 6.765053 22 C 9.153082 7.397266 7.524142 7.324432 7.873302 23 C 9.153325 7.595891 7.556900 7.515574 7.904612 24 C 8.280352 6.770107 6.534333 6.570256 6.832697 25 C 7.315879 5.579822 5.285402 5.210331 5.525044 26 C 3.187442 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784547 4.699148 29 C 4.497787 5.047841 4.346676 5.135766 5.140028 30 C 4.211043 4.366358 3.844356 4.425841 4.668437 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520934 4.803421 5.819471 34 H 4.344880 2.658616 1.921397 2.477938 3.055815 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078772 5.685383 5.840866 4.953358 5.698306 37 H 8.525796 6.466340 6.754326 6.299350 7.053579 38 H 9.985324 8.252250 8.484256 8.258642 8.859304 39 H 8.535027 7.239668 6.881936 7.045990 7.166450 40 H 6.780911 5.113676 4.579123 4.582304 4.737396 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322075 6.092907 5.430977 6.189672 6.111661 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200384 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574302 11.409050 7.713494 32 H 6.746701 7.906524 7.008224 8.765014 7.076465 33 H 5.678327 7.567059 7.153448 11.179730 8.001360 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605402 13.830653 10.570264 43 H 6.509122 8.763073 8.638182 13.544647 9.826015 44 H 3.363228 5.083690 4.955441 9.800543 6.064517 45 H 2.555791 3.869171 3.483060 8.044731 4.413092 46 H 2.756332 4.799406 4.170784 8.520721 5.052548 47 H 2.703540 4.533556 4.422008 9.434067 5.597924 48 H 3.435153 5.727326 5.397952 10.191631 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952580 7.852897 6.652472 27 C 8.630690 9.525122 9.274493 8.063488 6.994381 28 C 10.016999 10.909609 10.633866 9.402265 8.360057 29 C 10.782033 11.775751 11.626901 10.449275 9.323759 30 C 10.267622 11.364513 11.379548 10.294627 9.076251 31 C 8.911633 10.035010 10.112537 9.078756 7.825606 32 H 7.833509 8.262571 7.985587 7.237004 6.752371 33 H 9.006959 9.962073 10.018094 9.124998 8.078401 34 H 5.034726 5.924459 5.771273 4.663883 3.474737 35 H 6.797652 8.063942 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179279 8.957418 8.575012 7.312900 6.347450 42 H 11.860706 12.842029 12.663809 11.466452 10.364403 43 H 11.002213 12.151968 12.249967 11.210268 9.958377 44 H 7.010202 8.165112 8.485536 7.726560 6.498069 45 H 5.332115 6.430310 6.739188 6.041054 4.859675 46 H 6.416948 7.395894 7.258207 6.091594 4.864248 47 H 6.812163 7.961309 8.093344 7.110865 5.799160 48 H 7.819359 8.911869 8.890890 7.766405 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518660 5.426517 6.208429 6.996534 7.068757 33 H 3.021509 3.488300 3.856525 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273042 9.075987 10.449161 11.099942 10.460605 38 H 9.977502 10.544089 11.929476 12.766794 12.311245 39 H 8.079403 8.103765 9.386934 10.526604 10.514687 40 H 5.843023 6.072476 7.416196 8.426689 8.268090 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330315 3.686160 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379477 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962745 4.917597 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709921 8.492815 5.178804 5.218628 37 H 9.080980 8.294930 9.184202 5.563722 6.814671 38 H 10.967081 9.010733 10.799641 6.946770 8.936833 39 H 9.377398 7.290211 9.403182 4.963130 8.061232 40 H 7.075554 6.407515 7.500460 2.706047 5.604038 41 H 3.371138 5.065897 4.067393 3.174848 4.530688 42 H 3.392059 7.756107 4.611530 6.933902 6.070354 43 H 2.137623 7.874469 3.951332 6.553311 4.571487 44 H 2.793326 5.162500 2.691729 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550675 3.053241 46 H 4.261330 7.302312 6.149640 2.621645 3.063677 47 H 4.435081 8.525005 6.747797 3.870364 2.518517 48 H 3.081857 7.766876 5.619697 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735956 9.997410 7.251270 5.383581 42 H 11.086562 12.184479 13.837505 11.501679 9.447775 43 H 9.711807 11.111843 13.067895 11.482239 9.190483 44 H 5.969984 7.012856 8.966435 8.252734 6.073692 45 H 4.768287 5.425341 7.242697 6.626230 4.572167 46 H 5.815613 6.862950 8.427186 6.311208 3.969927 47 H 5.433503 7.012976 8.901664 7.516341 5.117794 48 H 6.732506 8.112564 9.909020 8.020449 5.636354 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457589 6.095050 4.759627 4.397999 47 H 4.917459 6.927963 6.017024 4.916232 4.842945 48 H 3.562375 5.190800 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946736258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402793515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1276 219. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000143 -0.000003195 -0.000002020 2 9 -0.000000456 -0.000001537 -0.000000857 3 9 0.000002230 0.000002965 0.000001422 4 8 0.000000667 0.000000795 0.000000359 5 7 -0.000002138 0.000000698 0.000000906 6 7 -0.000002227 0.000001357 0.000001490 7 7 -0.000002890 0.000002163 0.000002168 8 7 0.000000508 -0.000000964 -0.000000764 9 7 -0.000000014 0.000001738 0.000001096 10 6 -0.000002823 0.000002491 0.000002193 11 6 -0.000002283 0.000001383 0.000001427 12 6 -0.000001530 -0.000000434 0.000000105 13 6 0.000000258 -0.000000103 -0.000000098 14 6 0.000000754 -0.000001331 -0.000000999 15 6 0.000002429 -0.000001050 -0.000001246 16 6 0.000000276 -0.000001594 -0.000001258 17 6 -0.000000509 -0.000002715 -0.000001691 18 6 -0.000000098 -0.000001515 -0.000000979 19 6 0.000000006 0.000001143 0.000000759 20 6 -0.000000011 -0.000000883 -0.000000471 21 6 -0.000000788 -0.000001290 -0.000000639 22 6 -0.000000701 -0.000000687 -0.000000270 23 6 -0.000000080 0.000000526 0.000000309 24 6 0.000000765 0.000000938 0.000000492 25 6 0.000000787 0.000000240 0.000000022 26 6 0.000000498 0.000000356 0.000000114 27 6 0.000001317 0.000001460 0.000000604 28 6 0.000001615 0.000001829 0.000000840 29 6 0.000001213 0.000001149 0.000000464 30 6 0.000000577 -0.000000016 -0.000000179 31 6 0.000000183 -0.000000379 -0.000000275 32 1 -0.000003117 0.000003096 0.000002746 33 1 -0.000002331 0.000000808 0.000001080 34 1 0.000000570 0.000000464 0.000000233 35 1 0.000000369 -0.000001961 -0.000001392 36 1 -0.000000731 -0.000003409 -0.000002059 37 1 -0.000001418 -0.000002147 -0.000001102 38 1 -0.000001373 -0.000000997 -0.000000352 39 1 0.000001339 0.000001823 0.000000889 40 1 0.000001321 0.000000651 0.000000072 41 1 0.000001544 0.000002032 0.000000974 42 1 0.000001501 0.000001468 0.000000621 43 1 0.000000243 -0.000000608 -0.000000452 44 1 -0.000001887 -0.000000992 -0.000000280 45 1 -0.000001776 -0.000000681 -0.000000001 46 1 0.000002803 -0.000000356 -0.000000897 47 1 0.000002828 -0.000001891 -0.000001907 48 1 0.000002721 -0.000000834 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000032 Search for a local minimum. Step number 219 out of a maximum of 270 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 219 DE= 4.09D-12 DEPred=-7.12D-12 R=-5.74D-01 Trust test=-5.74D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.97308682D-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= 2.67625256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001581 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 -0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.410642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980901 6.702270 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455999 9.486248 0.047733 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085113 11.153077 5.099840 6 7 0 2.101566 10.866818 5.939411 7 7 0 2.715609 12.471322 4.466382 8 7 0 -0.528668 7.361639 6.475026 9 7 0 3.815389 4.272249 11.916711 10 6 0 3.051865 11.684257 5.520921 11 6 0 1.469576 12.101880 4.227248 12 6 0 -0.145204 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387757 8.319436 4.369446 15 6 0 -1.374618 7.097056 3.444431 16 6 0 -1.518757 7.871976 5.797058 17 6 0 -2.201516 7.295682 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743810 11.213990 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089397 6.421213 10.051807 22 6 0 0.857896 5.858339 10.892275 23 6 0 2.035993 5.322361 10.351027 24 6 0 2.253847 5.357329 8.966503 25 6 0 1.297094 5.919465 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807272 0.734076 29 6 0 0.385400 10.606023 0.126389 30 6 0 -0.757883 10.929728 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717447 5.999917 33 1 0 0.817815 12.487732 3.456412 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952915 4.122443 36 1 0 -2.739551 7.102782 8.976850 37 1 0 -0.985803 6.855613 10.483150 38 1 0 0.698114 5.838328 11.965388 39 1 0 3.166908 4.942164 8.552160 40 1 0 1.457189 5.942086 7.062406 41 1 0 1.969913 8.712420 2.474864 42 1 0 0.533515 10.963861 -0.886768 43 1 0 -1.539961 11.550724 0.427233 44 1 0 -0.972771 11.058203 4.869079 45 1 0 -0.281769 10.076401 6.174459 46 1 0 -0.494573 6.482809 3.647958 47 1 0 -2.270156 6.489645 3.598490 48 1 0 -1.344989 7.410124 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241342 4.794557 0.000000 5 N 5.411582 3.866806 5.493764 2.823404 0.000000 6 N 5.907175 5.167367 6.061639 3.048717 1.349074 7 N 7.601613 5.285949 5.338775 4.404491 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344011 9 N 9.345494 12.620228 13.034813 8.925613 10.063296 10 C 7.189297 5.813296 5.928076 3.984777 2.080283 11 C 6.561154 3.982411 5.028211 3.741044 1.345160 12 C 4.052710 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744767 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298883 9.522402 4.944302 5.868543 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505573 12.144593 7.892482 9.066152 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665372 10.768239 6.001728 6.949244 22 C 6.075625 9.886385 11.546417 6.880403 7.850999 23 C 6.760273 10.151400 11.120801 6.682553 7.904200 24 C 6.290454 9.249930 9.830223 5.534749 7.064539 25 C 4.973134 7.935800 8.914519 4.405276 6.053738 26 C 5.253767 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574697 28 C 7.601943 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629768 32 H 7.980755 6.887600 6.546453 4.704043 3.122217 33 H 6.737329 3.365110 4.828214 4.230252 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221678 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787057 37 H 4.427398 8.674019 11.298857 6.505022 7.192837 38 H 6.777672 10.747564 12.586818 7.899424 8.690919 39 H 7.115920 9.693859 9.668472 5.729891 7.404581 40 H 4.910860 7.321498 7.922395 3.570890 5.580729 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113814 2.312374 6.121510 3.364315 2.072953 45 H 3.469331 3.842015 6.736500 2.721303 2.045092 46 H 4.222533 4.647728 5.539688 2.600253 5.139531 47 H 3.519093 4.381247 6.627521 3.931325 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063865 11.132912 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819723 0.000000 11 C 2.203699 1.321466 5.613855 11.222023 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270288 4.339883 2.937315 9.935287 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329338 6.704325 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980254 7.992146 2.304926 7.760410 7.300750 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133332 10.263319 6.471872 1.163200 8.976750 20 C 5.554456 7.784804 2.454832 5.389838 6.772980 21 C 6.440150 8.698785 3.724342 4.831487 7.622079 22 C 7.152793 9.406102 4.867706 3.508833 8.222303 23 C 7.085736 9.284318 5.075383 2.592364 8.052058 24 C 6.288159 8.430493 4.238761 3.509920 7.248371 25 C 5.472114 7.641837 2.858100 4.832864 6.568515 26 C 3.967341 4.235142 4.396090 11.257934 4.550650 27 C 4.298808 4.257278 5.160078 11.410079 4.602548 28 C 5.365828 4.786299 6.515091 12.719895 5.417921 29 C 6.066669 5.267329 7.187958 13.816411 6.113396 30 C 5.836933 5.245077 6.664132 13.699681 6.073658 31 C 4.857160 4.749571 5.331943 12.486019 5.343218 32 H 2.100370 2.150389 6.316526 9.512188 1.081578 33 H 3.231201 2.149868 6.099334 12.167837 3.146228 34 H 3.226168 4.967926 1.880402 8.087026 4.335208 35 H 5.083897 6.090365 3.317868 10.925758 6.120401 36 H 6.843275 8.883936 3.348751 7.721524 8.153150 37 H 6.801998 9.024308 4.065722 5.637403 8.015128 38 H 7.972942 10.212835 5.828340 3.488893 9.013667 39 H 6.562235 8.578197 4.881149 3.491349 7.393068 40 H 5.092085 7.138199 2.510732 5.649224 6.155623 41 H 4.081893 4.318744 4.905997 10.595724 4.391002 42 H 7.004636 5.974126 8.264396 14.814771 6.922394 43 H 6.641728 5.939032 7.426099 14.617252 6.859180 44 H 3.260949 3.970292 4.054736 10.892417 4.124868 45 H 2.521962 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843784 2.960712 9.583038 6.568126 47 H 6.614493 7.835276 3.473847 10.542462 7.681383 48 H 6.030953 6.810603 4.158689 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611852 4.330139 4.227555 3.662337 4.346442 19 C 10.264083 8.881976 8.853047 8.890329 9.230021 20 C 7.309186 5.297182 5.226716 4.916640 5.465133 21 C 8.284072 6.321256 6.463226 6.130107 6.765055 22 C 9.153062 7.397250 7.524131 7.324429 7.873304 23 C 9.153325 7.595888 7.556897 7.515572 7.904610 24 C 8.280373 6.770119 6.534339 6.570257 6.832692 25 C 7.315902 5.579835 5.285411 5.210333 5.525039 26 C 3.187444 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668439 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685377 5.840864 4.953359 5.698309 37 H 8.525755 6.466308 6.754307 6.299343 7.053583 38 H 9.985292 8.252226 8.484241 8.258638 8.859307 39 H 8.535064 7.239689 6.881948 7.045993 7.166443 40 H 6.780954 5.113705 4.579142 4.582308 4.737387 41 H 3.848327 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878647 5.049173 4.694441 5.099552 5.382005 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976720 8.525326 12.815134 9.497481 30 C 5.864281 8.200382 7.933934 12.645332 9.045846 31 C 4.513290 6.828554 6.574300 11.409047 7.713492 32 H 6.746702 7.906521 7.008223 8.765017 7.076465 33 H 5.678327 7.567051 7.153445 11.179729 8.001358 34 H 2.419865 4.139245 3.115772 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570263 43 H 6.509120 8.763070 8.638180 13.544644 9.826013 44 H 3.363226 5.083685 4.955438 9.800541 6.064515 45 H 2.555790 3.869164 3.483056 8.044729 4.413089 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703542 4.533562 4.422011 9.434067 5.597927 48 H 3.435153 5.727329 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952577 7.852904 6.652480 27 C 8.630679 9.525112 9.274491 8.063495 6.994390 28 C 10.016989 10.909599 10.633864 9.402272 8.360066 29 C 10.782022 11.775741 11.626898 10.449282 9.323767 30 C 10.267610 11.364502 11.379545 10.294633 9.076258 31 C 8.911621 10.035000 10.112534 9.078762 7.825613 32 H 7.833485 8.262548 7.985589 7.237033 6.752401 33 H 9.006937 9.962054 10.018094 9.125016 8.078421 34 H 5.034715 5.924449 5.771270 4.663889 3.474745 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312908 6.347460 42 H 11.860695 12.842018 12.663806 11.466459 10.364411 43 H 11.002201 12.151957 12.249964 11.210273 9.958383 44 H 7.010185 8.165097 8.485534 7.726571 6.498081 45 H 5.332095 6.430293 6.739186 6.041067 4.859691 46 H 6.416950 7.395895 7.258204 6.091587 4.864241 47 H 6.812173 7.961317 8.093344 7.110858 5.799152 48 H 7.819360 8.911869 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426510 6.208419 6.996525 7.068751 33 H 3.021514 3.488306 3.856530 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291476 9.588156 10.018417 9.197711 37 H 8.273022 9.075969 10.449143 11.099923 10.460586 38 H 9.977486 10.544073 11.929461 12.766778 12.311229 39 H 8.079417 8.103780 9.386949 10.526619 10.514699 40 H 5.843041 6.072496 7.416216 8.426707 8.268106 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330318 3.686166 4.787798 5.493333 5.259848 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962747 4.917603 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827505 8.709917 8.492807 5.178801 5.218629 37 H 9.080960 8.294886 9.184163 5.563705 6.814664 38 H 10.967066 9.010696 10.799610 6.946757 8.936828 39 H 9.377410 7.290262 9.403216 4.963142 8.061236 40 H 7.075570 6.407569 7.500499 2.706070 5.604042 41 H 3.371138 5.065890 4.067400 3.174849 4.530690 42 H 3.392059 7.756098 4.611532 6.933903 6.070354 43 H 2.137623 7.874463 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691724 3.639878 2.570028 45 H 4.094746 4.608420 3.796232 2.550677 3.053242 46 H 4.261332 7.302313 6.149647 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870365 2.518516 48 H 3.081858 7.766873 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962479 2.478375 0.000000 41 H 8.188150 8.735939 9.997396 7.251286 5.383603 42 H 11.086561 12.184460 13.837489 11.501693 9.447792 43 H 9.711804 11.111823 13.067879 11.482251 9.190498 44 H 5.969978 7.012825 8.966413 8.252754 6.073718 45 H 4.768280 5.425307 7.242672 6.626252 4.572198 46 H 5.815615 6.862954 8.427188 6.311198 3.969913 47 H 5.433510 7.012991 8.901676 7.516329 5.117777 48 H 6.732510 8.112566 9.909021 8.020442 5.636346 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540652 7.163323 6.065252 1.773537 0.000000 46 H 3.524345 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842946 48 H 3.562377 5.190804 4.589624 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949168985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405226093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2500 511. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000304 -0.000003125 -0.000002011 2 9 -0.000000487 -0.000001491 -0.000000907 3 9 0.000002272 0.000002945 0.000001401 4 8 0.000000655 0.000000842 0.000000391 5 7 -0.000002040 0.000000742 0.000001011 6 7 -0.000002384 0.000001515 0.000001503 7 7 -0.000002867 0.000002366 0.000002178 8 7 0.000000380 -0.000000955 -0.000000715 9 7 0.000000059 0.000001674 0.000001165 10 6 -0.000002755 0.000002239 0.000002189 11 6 -0.000002508 0.000001136 0.000001335 12 6 -0.000001392 -0.000000284 0.000000117 13 6 0.000000079 -0.000000119 -0.000000112 14 6 0.000000845 -0.000001235 -0.000001046 15 6 0.000002365 -0.000001101 -0.000001288 16 6 0.000000440 -0.000001750 -0.000001142 17 6 -0.000000349 -0.000002757 -0.000001711 18 6 0.000000029 -0.000001551 -0.000001014 19 6 -0.000000159 0.000001271 0.000000622 20 6 -0.000000038 -0.000000818 -0.000000618 21 6 -0.000000783 -0.000001336 -0.000000661 22 6 -0.000000754 -0.000000676 -0.000000260 23 6 0.000000098 0.000000420 0.000000364 24 6 0.000000738 0.000000962 0.000000534 25 6 0.000000734 0.000000318 0.000000023 26 6 0.000000621 0.000000274 0.000000037 27 6 0.000001216 0.000001449 0.000000704 28 6 0.000001563 0.000001856 0.000000833 29 6 0.000001253 0.000001122 0.000000449 30 6 0.000000508 -0.000000004 -0.000000095 31 6 0.000000246 -0.000000411 -0.000000346 32 1 -0.000003070 0.000003102 0.000002773 33 1 -0.000002288 0.000000845 0.000001091 34 1 0.000000555 0.000000494 0.000000141 35 1 0.000000411 -0.000001982 -0.000001380 36 1 -0.000000809 -0.000003386 -0.000002035 37 1 -0.000001431 -0.000002199 -0.000001092 38 1 -0.000001396 -0.000001023 -0.000000356 39 1 0.000001341 0.000001860 0.000000882 40 1 0.000001339 0.000000654 0.000000139 41 1 0.000001540 0.000002036 0.000000973 42 1 0.000001504 0.000001471 0.000000605 43 1 0.000000239 -0.000000601 -0.000000454 44 1 -0.000001853 -0.000001039 -0.000000188 45 1 -0.000001747 -0.000000682 -0.000000061 46 1 0.000002822 -0.000000348 -0.000000886 47 1 0.000002842 -0.000001885 -0.000001902 48 1 0.000002720 -0.000000839 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000031 Search for a local minimum. Step number 220 out of a maximum of 270 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 220 DE= -3.14D-11 DEPred=-6.41D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.94517116D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.362008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980903 6.702272 2 9 0 -2.021070 10.794858 2.824873 3 9 0 2.455991 9.486234 0.047727 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085117 11.153079 5.099839 6 7 0 2.101569 10.866821 5.939413 7 7 0 2.715619 12.471314 4.466375 8 7 0 -0.528667 7.361643 6.475028 9 7 0 3.815389 4.272249 11.916713 10 6 0 3.051871 11.684253 5.520919 11 6 0 1.469585 12.101874 4.227242 12 6 0 -0.145200 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200851 14 6 0 -1.387757 8.319441 4.369449 15 6 0 -1.374622 7.097060 3.444434 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201517 7.295681 8.059296 18 6 0 -0.887687 7.036533 7.763089 19 6 0 3.017361 4.743810 11.213992 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089411 6.421186 10.051806 22 6 0 0.857883 5.858312 10.892274 23 6 0 2.035993 5.322362 10.351029 24 6 0 2.253860 5.357358 8.966508 25 6 0 1.297107 5.919492 8.134990 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328119 2.028189 28 6 0 1.343965 9.807264 0.734071 29 6 0 0.385396 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449184 2.143916 32 1 0 4.021032 11.717442 5.999915 33 1 0 0.817826 12.487726 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952921 4.122447 36 1 0 -2.739553 7.102781 8.976850 37 1 0 -0.985828 6.855563 10.483148 38 1 0 0.698089 5.838279 11.965385 39 1 0 3.166932 4.942214 8.552166 40 1 0 1.457214 5.942134 7.062413 41 1 0 1.969907 8.712414 2.474861 42 1 0 0.533509 10.963852 -0.886773 43 1 0 -1.539962 11.550724 0.427232 44 1 0 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6.298887 9.522401 4.944304 5.868549 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144595 7.892485 9.066154 20 C 3.980358 7.582254 9.429883 4.688939 5.977464 21 C 4.701045 8.665384 10.768249 6.001740 6.949267 22 C 6.075625 9.886395 11.546426 6.880413 7.851019 23 C 6.760274 10.151403 11.120802 6.682556 7.904202 24 C 6.290456 9.249925 9.830215 5.534742 7.064522 25 C 4.973136 7.935794 8.914509 4.405267 6.053718 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636493 31 C 5.591259 1.356130 4.072672 3.683523 3.629770 32 H 7.980758 6.887601 6.546464 4.704041 3.122217 33 H 6.737336 3.365110 4.828210 4.230245 2.133918 34 H 4.084738 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787063 37 H 4.427396 8.674039 11.298874 6.505041 7.192877 38 H 6.777671 10.747580 12.586833 7.899439 8.690950 39 H 7.115922 9.693848 9.668456 5.729877 7.404549 40 H 4.910864 7.321485 7.922375 3.570867 5.580690 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014948 43 H 7.364750 2.559586 4.513732 5.765777 5.374237 44 H 4.113819 2.312376 6.121514 3.364315 2.072954 45 H 3.469337 3.842016 6.736501 2.721301 2.045092 46 H 4.222531 4.647729 5.539680 2.600253 5.139530 47 H 3.519087 4.381250 6.627516 3.931325 5.937969 48 H 4.645650 3.477943 4.927404 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063866 11.132910 7.617552 0.000000 10 C 1.321517 1.358158 5.693465 9.819722 0.000000 11 C 2.203699 1.321466 5.613853 11.222023 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270290 4.339881 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157553 10.329340 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958214 17 C 5.980258 7.992151 2.304925 7.760410 7.300754 18 C 5.189658 7.306777 1.376115 6.856586 6.492207 19 C 8.133333 10.263318 6.471873 1.163200 8.976749 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440174 8.698810 3.724345 4.831487 7.622104 22 C 7.152814 9.406124 4.867708 3.508833 8.222325 23 C 7.085737 9.284317 5.075384 2.592364 8.052057 24 C 6.288138 8.430468 4.238760 3.509921 7.248345 25 C 5.472091 7.641811 2.858098 4.832864 6.568488 26 C 3.967345 4.235141 4.396091 11.257937 4.550652 27 C 4.298816 4.257278 5.160077 11.410082 4.602553 28 C 5.365836 4.786302 6.515090 12.719897 5.417928 29 C 6.066676 5.267332 7.187959 13.816414 6.113402 30 C 5.836938 5.245080 6.664132 13.699684 6.073663 31 C 4.857164 4.749572 5.331944 12.486022 5.343221 32 H 2.100370 2.150389 6.316524 9.512186 1.081578 33 H 3.231201 2.149868 6.099333 12.167838 3.146228 34 H 3.226168 4.967921 1.880403 8.087029 4.335206 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843280 8.883943 3.348751 7.721526 8.153156 37 H 6.802040 9.024352 4.065727 5.637402 8.015172 38 H 7.972975 10.212871 5.828344 3.488893 9.013704 39 H 6.562198 8.578153 4.881147 3.491350 7.393023 40 H 5.092040 7.138151 2.510727 5.649224 6.155573 41 H 4.081901 4.318743 4.905996 10.595727 4.391007 42 H 7.004644 5.974131 8.264396 14.814774 6.922401 43 H 6.641732 5.939035 7.426100 14.617255 6.859185 44 H 3.260948 3.970294 4.054736 10.892419 4.124868 45 H 2.521960 4.199696 2.742487 9.135008 3.758380 46 H 5.586614 6.843779 2.960714 9.583041 6.568124 47 H 6.614493 7.835273 3.473846 10.542462 7.681382 48 H 6.030956 6.810602 4.158690 11.273447 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731842 4.781989 3.914749 4.692563 18 C 6.611855 4.330143 4.227558 3.662338 4.346441 19 C 10.264083 8.881978 8.853050 8.890330 9.230023 20 C 7.309188 5.297185 5.226719 4.916641 5.465133 21 C 8.284096 6.321275 6.463238 6.130111 6.765053 22 C 9.153082 7.397266 7.524142 7.324432 7.873302 23 C 9.153326 7.595891 7.556900 7.515573 7.904612 24 C 8.280352 6.770107 6.534333 6.570256 6.832697 25 C 7.315880 5.579821 5.285402 5.210331 5.525044 26 C 3.187442 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497786 5.047841 4.346676 5.135766 5.140028 30 C 4.211043 4.366358 3.844356 4.425841 4.668437 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819471 34 H 4.344880 2.658616 1.921397 2.477938 3.055815 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078772 5.685383 5.840866 4.953358 5.698306 37 H 8.525796 6.466340 6.754327 6.299350 7.053579 38 H 9.985324 8.252250 8.484256 8.258642 8.859304 39 H 8.535028 7.239668 6.881935 7.045990 7.166450 40 H 6.780911 5.113676 4.579123 4.582304 4.737396 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092907 5.430977 6.189672 6.111661 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206270 6.707144 27 C 4.869413 7.215877 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200384 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574302 11.409050 7.713494 32 H 6.746702 7.906525 7.008224 8.765015 7.076466 33 H 5.678327 7.567059 7.153448 11.179730 8.001360 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763073 8.638182 13.544647 9.826015 44 H 3.363228 5.083690 4.955441 9.800543 6.064517 45 H 2.555791 3.869171 3.483061 8.044730 4.413092 46 H 2.756332 4.799406 4.170784 8.520721 5.052548 47 H 2.703540 4.533556 4.422008 9.434066 5.597924 48 H 3.435153 5.727326 5.397952 10.191631 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952580 7.852897 6.652472 27 C 8.630690 9.525122 9.274493 8.063488 6.994381 28 C 10.016999 10.909609 10.633866 9.402264 8.360057 29 C 10.782033 11.775751 11.626901 10.449275 9.323759 30 C 10.267622 11.364513 11.379548 10.294627 9.076251 31 C 8.911633 10.035010 10.112537 9.078756 7.825606 32 H 7.833511 8.262572 7.985587 7.237004 6.752372 33 H 9.006960 9.962073 10.018095 9.124998 8.078402 34 H 5.034726 5.924458 5.771273 4.663883 3.474736 35 H 6.797652 8.063942 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179279 8.957418 8.575012 7.312900 6.347450 42 H 11.860706 12.842029 12.663808 11.466452 10.364403 43 H 11.002213 12.151968 12.249967 11.210268 9.958377 44 H 7.010202 8.165112 8.485536 7.726560 6.498068 45 H 5.332115 6.430310 6.739188 6.041054 4.859675 46 H 6.416948 7.395894 7.258207 6.091594 4.864248 47 H 6.812163 7.961309 8.093344 7.110865 5.799160 48 H 7.819359 8.911869 8.890890 7.766405 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208428 6.996533 7.068756 33 H 3.021509 3.488300 3.856526 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273042 9.075987 10.449161 11.099942 10.460605 38 H 9.977502 10.544088 11.929476 12.766794 12.311244 39 H 8.079403 8.103765 9.386934 10.526604 10.514686 40 H 5.843023 6.072475 7.416196 8.426689 8.268090 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330315 3.686160 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962745 4.917597 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709922 8.492815 5.178804 5.218628 37 H 9.080980 8.294932 9.184202 5.563722 6.814672 38 H 10.967081 9.010735 10.799641 6.946770 8.936833 39 H 9.377398 7.290211 9.403182 4.963130 8.061232 40 H 7.075554 6.407515 7.500460 2.706047 5.604037 41 H 3.371138 5.065897 4.067394 3.174848 4.530688 42 H 3.392059 7.756107 4.611530 6.933902 6.070354 43 H 2.137623 7.874468 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302312 6.149640 2.621645 3.063677 47 H 4.435081 8.525005 6.747797 3.870364 2.518517 48 H 3.081857 7.766876 5.619697 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735956 9.997410 7.251269 5.383581 42 H 11.086562 12.184479 13.837505 11.501679 9.447775 43 H 9.711807 11.111843 13.067895 11.482239 9.190483 44 H 5.969984 7.012856 8.966435 8.252733 6.073692 45 H 4.768287 5.425342 7.242697 6.626229 4.572167 46 H 5.815613 6.862950 8.427186 6.311207 3.969927 47 H 5.433503 7.012976 8.901664 7.516341 5.117794 48 H 6.732506 8.112564 9.909020 8.020448 5.636354 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504920 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095050 4.759627 4.397999 47 H 4.917459 6.927963 6.017023 4.916232 4.842945 48 H 3.562375 5.190800 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946839043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402896300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2500 511. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000160 -0.000003188 -0.000002022 2 9 -0.000000456 -0.000001535 -0.000000858 3 9 0.000002236 0.000002963 0.000001418 4 8 0.000000666 0.000000796 0.000000364 5 7 -0.000002126 0.000000699 0.000000921 6 7 -0.000002248 0.000001370 0.000001471 7 7 -0.000002871 0.000002185 0.000002166 8 7 0.000000495 -0.000000963 -0.000000755 9 7 -0.000000020 0.000001741 0.000001091 10 6 -0.000002820 0.000002472 0.000002204 11 6 -0.000002312 0.000001352 0.000001430 12 6 -0.000001521 -0.000000423 0.000000106 13 6 0.000000248 -0.000000095 -0.000000105 14 6 0.000000758 -0.000001325 -0.000001002 15 6 0.000002427 -0.000001052 -0.000001248 16 6 0.000000297 -0.000001611 -0.000001234 17 6 -0.000000497 -0.000002718 -0.000001695 18 6 -0.000000077 -0.000001518 -0.000000993 19 6 0.000000091 0.000001094 0.000000834 20 6 -0.000000016 -0.000000879 -0.000000481 21 6 -0.000000810 -0.000001280 -0.000000655 22 6 -0.000000775 -0.000000651 -0.000000248 23 6 -0.000000073 0.000000521 0.000000309 24 6 0.000000763 0.000000947 0.000000409 25 6 0.000000769 0.000000253 0.000000002 26 6 0.000000501 0.000000350 0.000000108 27 6 0.000001306 0.000001461 0.000000613 28 6 0.000001611 0.000001830 0.000000846 29 6 0.000001215 0.000001148 0.000000461 30 6 0.000000572 -0.000000016 -0.000000173 31 6 0.000000194 -0.000000387 -0.000000275 32 1 -0.000003110 0.000003098 0.000002747 33 1 -0.000002330 0.000000813 0.000001077 34 1 0.000000571 0.000000463 0.000000229 35 1 0.000000370 -0.000001961 -0.000001393 36 1 -0.000000735 -0.000003408 -0.000002057 37 1 -0.000001411 -0.000002152 -0.000001104 38 1 -0.000001374 -0.000000999 -0.000000335 39 1 0.000001352 0.000001817 0.000000885 40 1 0.000001320 0.000000650 0.000000087 41 1 0.000001543 0.000002033 0.000000973 42 1 0.000001501 0.000001469 0.000000619 43 1 0.000000242 -0.000000607 -0.000000453 44 1 -0.000001885 -0.000000995 -0.000000274 45 1 -0.000001773 -0.000000680 -0.000000009 46 1 0.000002802 -0.000000355 -0.000000897 47 1 0.000002828 -0.000001892 -0.000001908 48 1 0.000002721 -0.000000835 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000029 Search for a local minimum. Step number 221 out of a maximum of 270 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 221 DE= 1.68D-11 DEPred=-6.36D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.74726122D-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= 2.67625256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001513 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 -1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 -0.00000 0.00000 -0.00000 -0.00000 2.33854 D64 -0.80427 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81028 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.816598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980901 6.702270 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455999 9.486247 0.047733 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085113 11.153077 5.099840 6 7 0 2.101566 10.866818 5.939411 7 7 0 2.715610 12.471321 4.466381 8 7 0 -0.528668 7.361639 6.475026 9 7 0 3.815389 4.272249 11.916711 10 6 0 3.051865 11.684257 5.520921 11 6 0 1.469576 12.101879 4.227248 12 6 0 -0.145203 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387757 8.319436 4.369446 15 6 0 -1.374618 7.097056 3.444431 16 6 0 -1.518757 7.871976 5.797058 17 6 0 -2.201517 7.295682 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743810 11.213990 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089398 6.421212 10.051807 22 6 0 0.857896 5.858338 10.892275 23 6 0 2.035993 5.322362 10.351027 24 6 0 2.253847 5.357331 8.966503 25 6 0 1.297094 5.919466 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807272 0.734075 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757883 10.929728 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717446 5.999917 33 1 0 0.817815 12.487732 3.456412 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952915 4.122443 36 1 0 -2.739551 7.102782 8.976850 37 1 0 -0.985804 6.855611 10.483150 38 1 0 0.698113 5.838326 11.965388 39 1 0 3.166909 4.942167 8.552160 40 1 0 1.457190 5.942088 7.062407 41 1 0 1.969912 8.712420 2.474864 42 1 0 0.533515 10.963861 -0.886768 43 1 0 -1.539961 11.550724 0.427233 44 1 0 -0.972771 11.058203 4.869079 45 1 0 -0.281769 10.076401 6.174459 46 1 0 -0.494573 6.482809 3.647958 47 1 0 -2.270156 6.489645 3.598490 48 1 0 -1.344990 7.410125 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241342 4.794557 0.000000 5 N 5.411582 3.866806 5.493764 2.823404 0.000000 6 N 5.907176 5.167367 6.061640 3.048717 1.349074 7 N 7.601613 5.285949 5.338775 4.404490 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344011 9 N 9.345494 12.620227 13.034813 8.925612 10.063296 10 C 7.189298 5.813296 5.928077 3.984777 2.080283 11 C 6.561155 3.982412 5.028211 3.741044 1.345160 12 C 4.052710 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744767 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246396 17 C 1.715255 6.298883 9.522402 4.944302 5.868543 18 C 2.542001 6.308367 8.758312 4.030753 5.284957 19 C 8.184973 11.505573 12.144593 7.892482 9.066152 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665372 10.768240 6.001728 6.949244 22 C 6.075625 9.886385 11.546417 6.880403 7.850999 23 C 6.760273 10.151400 11.120801 6.682553 7.904200 24 C 6.290454 9.249929 9.830222 5.534748 7.064538 25 C 4.973134 7.935799 8.914519 4.405275 6.053737 26 C 5.253767 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574697 28 C 7.601943 4.082922 1.345633 4.032275 4.575817 29 C 7.846448 3.620577 2.355305 4.944935 5.052137 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629768 32 H 7.980755 6.887600 6.546453 4.704043 3.122217 33 H 6.737330 3.365110 4.828214 4.230252 2.133918 34 H 4.084737 4.770613 5.746292 0.978242 3.221678 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210716 10.602064 6.005776 6.787057 37 H 4.427398 8.674019 11.298857 6.505023 7.192839 38 H 6.777672 10.747565 12.586818 7.899425 8.690920 39 H 7.115920 9.693858 9.668471 5.729891 7.404579 40 H 4.910860 7.321497 7.922394 3.570888 5.580727 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014943 43 H 7.364748 2.559586 4.513732 5.765777 5.374234 44 H 4.113814 2.312374 6.121510 3.364315 2.072953 45 H 3.469332 3.842015 6.736500 2.721303 2.045092 46 H 4.222533 4.647728 5.539688 2.600253 5.139531 47 H 3.519093 4.381247 6.627521 3.931325 5.937969 48 H 4.645653 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063864 11.132911 7.617552 0.000000 10 C 1.321517 1.358158 5.693466 9.819722 0.000000 11 C 2.203699 1.321466 5.613854 11.222022 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270288 4.339883 2.937315 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830599 3.157553 10.329338 6.704325 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980254 7.992146 2.304926 7.760410 7.300750 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133332 10.263318 6.471872 1.163200 8.976749 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440150 8.698786 3.724342 4.831487 7.622080 22 C 7.152793 9.406102 4.867706 3.508833 8.222303 23 C 7.085735 9.284317 5.075384 2.592364 8.052057 24 C 6.288157 8.430491 4.238761 3.509920 7.248369 25 C 5.472112 7.641835 2.858100 4.832864 6.568513 26 C 3.967341 4.235142 4.396090 11.257934 4.550650 27 C 4.298808 4.257278 5.160078 11.410079 4.602548 28 C 5.365828 4.786299 6.515091 12.719895 5.417921 29 C 6.066669 5.267329 7.187958 13.816411 6.113396 30 C 5.836933 5.245078 6.664132 13.699681 6.073658 31 C 4.857160 4.749571 5.331943 12.486019 5.343218 32 H 2.100370 2.150389 6.316526 9.512186 1.081578 33 H 3.231201 2.149868 6.099334 12.167837 3.146228 34 H 3.226168 4.967925 1.880402 8.087025 4.335208 35 H 5.083897 6.090365 3.317868 10.925757 6.120401 36 H 6.843275 8.883936 3.348751 7.721524 8.153150 37 H 6.802000 9.024310 4.065722 5.637403 8.015130 38 H 7.972943 10.212836 5.828341 3.488893 9.013668 39 H 6.562233 8.578195 4.881149 3.491349 7.393065 40 H 5.092083 7.138197 2.510732 5.649224 6.155621 41 H 4.081893 4.318744 4.905997 10.595724 4.391002 42 H 7.004636 5.974127 8.264396 14.814771 6.922394 43 H 6.641728 5.939032 7.426099 14.617252 6.859181 44 H 3.260949 3.970292 4.054736 10.892417 4.124868 45 H 2.521962 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843784 2.960712 9.583038 6.568126 47 H 6.614493 7.835276 3.473847 10.542462 7.681383 48 H 6.030953 6.810603 4.158689 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692566 18 C 6.611852 4.330139 4.227555 3.662337 4.346442 19 C 10.264082 8.881975 8.853047 8.890329 9.230021 20 C 7.309186 5.297182 5.226716 4.916640 5.465134 21 C 8.284073 6.321257 6.463227 6.130107 6.765055 22 C 9.153062 7.397250 7.524132 7.324429 7.873304 23 C 9.153325 7.595888 7.556897 7.515572 7.904611 24 C 8.280371 6.770118 6.534339 6.570257 6.832692 25 C 7.315900 5.579834 5.285410 5.210333 5.525040 26 C 3.187444 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668439 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344885 2.658617 1.921397 2.477939 3.055815 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685377 5.840864 4.953359 5.698309 37 H 8.525757 6.466309 6.754308 6.299343 7.053583 38 H 9.985293 8.252227 8.484241 8.258638 8.859307 39 H 8.535062 7.239688 6.881948 7.045993 7.166443 40 H 6.780952 5.113703 4.579141 4.582308 4.737387 41 H 3.848327 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111664 43 H 4.878647 5.049174 4.694441 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312502 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976720 8.525326 12.815134 9.497481 30 C 5.864281 8.200382 7.933935 12.645332 9.045846 31 C 4.513291 6.828554 6.574300 11.409047 7.713492 32 H 6.746702 7.906521 7.008223 8.765015 7.076465 33 H 5.678327 7.567052 7.153445 11.179729 8.001358 34 H 2.419865 4.139246 3.115772 7.023862 3.712005 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570263 43 H 6.509121 8.763070 8.638180 13.544644 9.826013 44 H 3.363226 5.083685 4.955438 9.800541 6.064515 45 H 2.555790 3.869165 3.483056 8.044728 4.413089 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703542 4.533562 4.422011 9.434067 5.597927 48 H 3.435153 5.727329 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969643 9.001898 8.952577 7.852903 6.652479 27 C 8.630680 9.525112 9.274491 8.063495 6.994390 28 C 10.016989 10.909600 10.633864 9.402272 8.360066 29 C 10.782023 11.775741 11.626898 10.449282 9.323767 30 C 10.267611 11.364502 11.379545 10.294632 9.076258 31 C 8.911621 10.035000 10.112534 9.078762 7.825613 32 H 7.833486 8.262549 7.985588 7.237031 6.752399 33 H 9.006938 9.962054 10.018093 9.125015 8.078420 34 H 5.034715 5.924449 5.771270 4.663888 3.474745 35 H 6.797649 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261351 5.278643 5.289682 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957408 8.575010 7.312907 6.347460 42 H 11.860696 12.842019 12.663806 11.466459 10.364411 43 H 11.002202 12.151957 12.249964 11.210273 9.958383 44 H 7.010186 8.165098 8.485534 7.726570 6.498081 45 H 5.332095 6.430294 6.739186 6.041066 4.859690 46 H 6.416950 7.395895 7.258204 6.091587 4.864241 47 H 6.812173 7.961317 8.093345 7.110859 5.799153 48 H 7.819360 8.911869 8.890888 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426510 6.208420 6.996526 7.068751 33 H 3.021514 3.488306 3.856530 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291476 9.588156 10.018417 9.197711 37 H 8.273023 9.075969 10.449144 11.099923 10.460586 38 H 9.977487 10.544074 11.929461 12.766779 12.311229 39 H 8.079416 8.103780 9.386948 10.526618 10.514699 40 H 5.843040 6.072495 7.416215 8.426706 8.268105 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330318 3.686166 4.787798 5.493333 5.259847 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967859 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962747 4.917602 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827505 8.709917 8.492807 5.178802 5.218629 37 H 9.080961 8.294888 9.184164 5.563706 6.814665 38 H 10.967066 9.010697 10.799611 6.946757 8.936828 39 H 9.377409 7.290258 9.403214 4.963141 8.061236 40 H 7.075569 6.407566 7.500497 2.706069 5.604042 41 H 3.371138 5.065890 4.067400 3.174849 4.530690 42 H 3.392059 7.756098 4.611532 6.933903 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691724 3.639877 2.570028 45 H 4.094746 4.608420 3.796232 2.550677 3.053242 46 H 4.261332 7.302313 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747799 3.870365 2.518516 48 H 3.081858 7.766873 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188150 8.735939 9.997396 7.251285 5.383602 42 H 11.086562 12.184461 13.837490 11.501692 9.447791 43 H 9.711804 11.111824 13.067880 11.482251 9.190497 44 H 5.969979 7.012827 8.966414 8.252753 6.073716 45 H 4.768280 5.425308 7.242673 6.626251 4.572196 46 H 5.815615 6.862954 8.427188 6.311198 3.969914 47 H 5.433509 7.012991 8.901676 7.516330 5.117778 48 H 6.732510 8.112566 9.909021 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540652 7.163324 6.065252 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842946 48 H 3.562377 5.190804 4.589624 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949193100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405250215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000336 -0.000003117 -0.000002013 2 9 -0.000000490 -0.000001490 -0.000000906 3 9 0.000002276 0.000002945 0.000001398 4 8 0.000000648 0.000000840 0.000000400 5 7 -0.000002008 0.000000738 0.000001028 6 7 -0.000002413 0.000001525 0.000001470 7 7 -0.000002841 0.000002388 0.000002159 8 7 0.000000346 -0.000000958 -0.000000677 9 7 0.000000014 0.000001701 0.000001125 10 6 -0.000002757 0.000002220 0.000002217 11 6 -0.000002550 0.000001112 0.000001348 12 6 -0.000001381 -0.000000273 0.000000121 13 6 0.000000080 -0.000000117 -0.000000118 14 6 0.000000841 -0.000001231 -0.000001056 15 6 0.000002367 -0.000001098 -0.000001287 16 6 0.000000488 -0.000001766 -0.000001132 17 6 -0.000000328 -0.000002767 -0.000001694 18 6 0.000000067 -0.000001548 -0.000001055 19 6 0.000000079 0.000001130 0.000000833 20 6 -0.000000045 -0.000000821 -0.000000610 21 6 -0.000000796 -0.000001320 -0.000000734 22 6 -0.000000893 -0.000000611 -0.000000209 23 6 0.000000015 0.000000468 0.000000289 24 6 0.000000747 0.000000974 0.000000370 25 6 0.000000668 0.000000349 0.000000024 26 6 0.000000621 0.000000273 0.000000037 27 6 0.000001208 0.000001451 0.000000708 28 6 0.000001561 0.000001855 0.000000839 29 6 0.000001253 0.000001124 0.000000446 30 6 0.000000503 -0.000000002 -0.000000092 31 6 0.000000258 -0.000000419 -0.000000346 32 1 -0.000003064 0.000003106 0.000002771 33 1 -0.000002285 0.000000850 0.000001089 34 1 0.000000557 0.000000495 0.000000135 35 1 0.000000408 -0.000001983 -0.000001380 36 1 -0.000000812 -0.000003385 -0.000002037 37 1 -0.000001416 -0.000002205 -0.000001085 38 1 -0.000001378 -0.000001032 -0.000000321 39 1 0.000001374 0.000001839 0.000000893 40 1 0.000001347 0.000000647 0.000000156 41 1 0.000001541 0.000002036 0.000000972 42 1 0.000001505 0.000001472 0.000000604 43 1 0.000000239 -0.000000601 -0.000000454 44 1 -0.000001853 -0.000001042 -0.000000187 45 1 -0.000001750 -0.000000681 -0.000000067 46 1 0.000002821 -0.000000348 -0.000000886 47 1 0.000002841 -0.000001886 -0.000001902 48 1 0.000002720 -0.000000840 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000032 Search for a local minimum. Step number 222 out of a maximum of 270 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 222 DE= 9.09D-12 DEPred=-5.82D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.71031101D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001419 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 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2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 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3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.187909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.980902 6.702272 2 9 0 -2.021070 10.794857 2.824873 3 9 0 2.455991 9.486235 0.047727 4 8 0 1.048788 8.394540 4.499216 5 7 0 1.085117 11.153078 5.099839 6 7 0 2.101569 10.866820 5.939413 7 7 0 2.715619 12.471314 4.466376 8 7 0 -0.528667 7.361643 6.475028 9 7 0 3.815389 4.272250 11.916713 10 6 0 3.051871 11.684253 5.520920 11 6 0 1.469585 12.101874 4.227242 12 6 0 -0.145200 10.402455 5.142132 13 6 0 -0.085433 9.167048 4.200851 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374622 7.097060 3.444434 16 6 0 -1.518757 7.871980 5.797060 17 6 0 -2.201517 7.295681 8.059295 18 6 0 -0.887687 7.036533 7.763089 19 6 0 3.017362 4.743811 11.213992 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089410 6.421188 10.051806 22 6 0 0.857883 5.858314 10.892274 23 6 0 2.035994 5.322363 10.351029 24 6 0 2.253860 5.357357 8.966507 25 6 0 1.297106 5.919491 8.134990 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328119 2.028189 28 6 0 1.343966 9.807265 0.734072 29 6 0 0.385396 10.606017 0.126385 30 6 0 -0.757885 10.929727 0.851248 31 6 0 -0.900402 10.449184 2.143916 32 1 0 4.021032 11.717441 5.999916 33 1 0 0.817826 12.487726 3.456404 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952921 4.122447 36 1 0 -2.739553 7.102780 8.976849 37 1 0 -0.985827 6.855566 10.483148 38 1 0 0.698091 5.838282 11.965385 39 1 0 3.166931 4.942212 8.552166 40 1 0 1.457212 5.942131 7.062413 41 1 0 1.969908 8.712414 2.474861 42 1 0 0.533509 10.963853 -0.886773 43 1 0 -1.539962 11.550724 0.427232 44 1 0 -0.972767 11.058208 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494576 6.482813 3.647958 47 1 0 -2.270160 6.489650 3.598495 48 1 0 -1.344996 7.410128 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866807 5.493769 2.823402 0.000000 6 N 5.907179 5.167368 6.061649 3.048718 1.349074 7 N 7.601618 5.285950 5.338779 4.404485 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344010 9 N 9.345495 12.620231 13.034816 8.925616 10.063297 10 C 7.189301 5.813297 5.928085 3.984775 2.080283 11 C 6.561160 3.982412 5.028211 3.741038 1.345160 12 C 4.052715 3.007085 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744764 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246396 17 C 1.715255 6.298887 9.522402 4.944304 5.868548 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144595 7.892485 9.066153 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701045 8.665383 10.768248 6.001739 6.949265 22 C 6.075625 9.886395 11.546426 6.880413 7.851017 23 C 6.760274 10.151403 11.120802 6.682556 7.904201 24 C 6.290455 9.249925 9.830215 5.534742 7.064522 25 C 4.973136 7.935795 8.914510 4.405267 6.053719 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636493 31 C 5.591259 1.356130 4.072672 3.683523 3.629771 32 H 7.980758 6.887602 6.546463 4.704041 3.122217 33 H 6.737336 3.365111 4.828210 4.230245 2.133918 34 H 4.084738 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210719 10.602064 6.005778 6.787063 37 H 4.427396 8.674038 11.298873 6.505040 7.192874 38 H 6.777671 10.747579 12.586832 7.899438 8.690948 39 H 7.115922 9.693849 9.668457 5.729878 7.404551 40 H 4.910864 7.321486 7.922376 3.570868 5.580692 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014948 43 H 7.364750 2.559586 4.513732 5.765777 5.374237 44 H 4.113819 2.312376 6.121514 3.364315 2.072954 45 H 3.469337 3.842016 6.736501 2.721301 2.045092 46 H 4.222531 4.647729 5.539680 2.600253 5.139530 47 H 3.519087 4.381249 6.627517 3.931325 5.937969 48 H 4.645650 3.477942 4.927404 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414894 6.377211 0.000000 9 N 9.063865 11.132909 7.617553 0.000000 10 C 1.321517 1.358158 5.693464 9.819721 0.000000 11 C 2.203699 1.321466 5.613853 11.222022 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688422 15 C 5.702623 6.830596 3.157554 10.329341 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980258 7.992151 2.304925 7.760410 7.300754 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133332 10.263317 6.471873 1.163200 8.976747 20 C 5.554458 7.784804 2.454832 5.389839 6.772980 21 C 6.440172 8.698807 3.724345 4.831487 7.622102 22 C 7.152812 9.406121 4.867708 3.508834 8.222323 23 C 7.085736 9.284316 5.075384 2.592364 8.052056 24 C 6.288138 8.430468 4.238760 3.509921 7.248345 25 C 5.472091 7.641812 2.858098 4.832865 6.568488 26 C 3.967345 4.235142 4.396091 11.257937 4.550652 27 C 4.298815 4.257278 5.160077 11.410082 4.602553 28 C 5.365836 4.786302 6.515090 12.719898 5.417928 29 C 6.066676 5.267333 7.187959 13.816414 6.113402 30 C 5.836938 5.245081 6.664132 13.699684 6.073663 31 C 4.857164 4.749573 5.331944 12.486022 5.343221 32 H 2.100370 2.150389 6.316524 9.512184 1.081578 33 H 3.231201 2.149868 6.099333 12.167837 3.146228 34 H 3.226168 4.967921 1.880403 8.087029 4.335205 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843279 8.883942 3.348751 7.721526 8.153155 37 H 6.802036 9.024349 4.065727 5.637402 8.015169 38 H 7.972972 10.212868 5.828343 3.488893 9.013700 39 H 6.562199 8.578155 4.881147 3.491350 7.393024 40 H 5.092042 7.138153 2.510728 5.649224 6.155575 41 H 4.081901 4.318743 4.905996 10.595727 4.391007 42 H 7.004644 5.974131 8.264396 14.814774 6.922402 43 H 6.641732 5.939036 7.426100 14.617255 6.859185 44 H 3.260948 3.970294 4.054736 10.892419 4.124868 45 H 2.521960 4.199696 2.742487 9.135008 3.758380 46 H 5.586614 6.843779 2.960714 9.583042 6.568124 47 H 6.614493 7.835274 3.473846 10.542463 7.681382 48 H 6.030956 6.810602 4.158690 11.273448 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731842 4.781989 3.914749 4.692563 18 C 6.611855 4.330143 4.227558 3.662338 4.346441 19 C 10.264082 8.881978 8.853050 8.890330 9.230023 20 C 7.309188 5.297185 5.226718 4.916641 5.465134 21 C 8.284094 6.321274 6.463237 6.130111 6.765053 22 C 9.153080 7.397265 7.524141 7.324432 7.873303 23 C 9.153325 7.595890 7.556900 7.515574 7.904613 24 C 8.280353 6.770108 6.534333 6.570256 6.832697 25 C 7.315880 5.579822 5.285403 5.210331 5.525044 26 C 3.187443 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497787 5.047840 4.346676 5.135766 5.140029 30 C 4.211043 4.366358 3.844356 4.425841 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344880 2.658616 1.921397 2.477938 3.055815 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078772 5.685383 5.840866 4.953358 5.698306 37 H 8.525793 6.466338 6.754325 6.299349 7.053579 38 H 9.985322 8.252248 8.484255 8.258642 8.859304 39 H 8.535029 7.239669 6.881936 7.045991 7.166450 40 H 6.780913 5.113678 4.579124 4.582304 4.737396 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322075 6.092907 5.430977 6.189672 6.111661 43 H 4.878649 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206271 6.707144 27 C 4.869413 7.215877 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200384 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574302 11.409050 7.713494 32 H 6.746701 7.906524 7.008223 8.765013 7.076464 33 H 5.678328 7.567058 7.153448 11.179729 8.001360 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763073 8.638182 13.544647 9.826015 44 H 3.363228 5.083690 4.955441 9.800543 6.064517 45 H 2.555791 3.869171 3.483060 8.044730 4.413092 46 H 2.756332 4.799406 4.170784 8.520722 5.052548 47 H 2.703540 4.533556 4.422008 9.434067 5.597925 48 H 3.435153 5.727326 5.397952 10.191631 6.504266 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952580 7.852898 6.652472 27 C 8.630689 9.525121 9.274493 8.063488 6.994382 28 C 10.016999 10.909609 10.633866 9.402265 8.360058 29 C 10.782033 11.775751 11.626901 10.449276 9.323760 30 C 10.267621 11.364512 11.379548 10.294627 9.076251 31 C 8.911632 10.035010 10.112537 9.078757 7.825607 32 H 7.833508 8.262569 7.985586 7.237005 6.752372 33 H 9.006958 9.962072 10.018094 9.124998 8.078402 34 H 5.034725 5.924458 5.771273 4.663883 3.474737 35 H 6.797652 8.063942 8.384046 7.524715 6.151400 36 H 2.939958 4.261349 5.278645 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179279 8.957417 8.575012 7.312900 6.347451 42 H 11.860706 12.842028 12.663808 11.466452 10.364404 43 H 11.002212 12.151967 12.249967 11.210268 9.958377 44 H 7.010201 8.165111 8.485536 7.726560 6.498069 45 H 5.332113 6.430308 6.739188 6.041055 4.859676 46 H 6.416948 7.395894 7.258208 6.091594 4.864248 47 H 6.812164 7.961309 8.093344 7.110865 5.799160 48 H 7.819359 8.911869 8.890890 7.766405 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426516 6.208428 6.996533 7.068757 33 H 3.021509 3.488300 3.856526 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273040 9.075986 10.449160 11.099941 10.460604 38 H 9.977501 10.544088 11.929475 12.766793 12.311243 39 H 8.079404 8.103766 9.386935 10.526605 10.514687 40 H 5.843024 6.072477 7.416198 8.426690 8.268091 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259844 47 H 4.009939 4.749543 5.680968 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379477 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962745 4.917597 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709921 8.492815 5.178804 5.218628 37 H 9.080979 8.294928 9.184199 5.563721 6.814671 38 H 10.967080 9.010731 10.799639 6.946769 8.936832 39 H 9.377399 7.290213 9.403184 4.963131 8.061232 40 H 7.075555 6.407517 7.500462 2.706048 5.604038 41 H 3.371138 5.065897 4.067394 3.174848 4.530688 42 H 3.392059 7.756107 4.611530 6.933902 6.070354 43 H 2.137623 7.874469 3.951332 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550675 3.053241 46 H 4.261330 7.302312 6.149640 2.621645 3.063677 47 H 4.435081 8.525005 6.747797 3.870364 2.518517 48 H 3.081857 7.766876 5.619698 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324996 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735955 9.997410 7.251271 5.383582 42 H 11.086562 12.184478 13.837504 11.501680 9.447776 43 H 9.711807 11.111842 13.067894 11.482240 9.190484 44 H 5.969984 7.012854 8.966434 8.252735 6.073694 45 H 4.768287 5.425339 7.242695 6.626231 4.572169 46 H 5.815613 6.862950 8.427186 6.311207 3.969926 47 H 5.433503 7.012977 8.901665 7.516341 5.117793 48 H 6.732507 8.112564 9.909020 8.020449 5.636354 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759627 4.397999 47 H 4.917459 6.927964 6.017023 4.916232 4.842945 48 H 3.562375 5.190801 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946889788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402947042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000171 -0.000003184 -0.000002014 2 9 -0.000000472 -0.000001531 -0.000000853 3 9 0.000002241 0.000002963 0.000001418 4 8 0.000000661 0.000000793 0.000000381 5 7 -0.000002114 0.000000685 0.000000951 6 7 -0.000002271 0.000001380 0.000001451 7 7 -0.000002851 0.000002201 0.000002173 8 7 0.000000479 -0.000000952 -0.000000783 9 7 0.000000010 0.000001722 0.000001117 10 6 -0.000002814 0.000002465 0.000002202 11 6 -0.000002334 0.000001334 0.000001425 12 6 -0.000001505 -0.000000409 0.000000110 13 6 0.000000230 -0.000000109 -0.000000108 14 6 0.000000763 -0.000001311 -0.000001010 15 6 0.000002422 -0.000001053 -0.000001249 16 6 0.000000333 -0.000001628 -0.000001235 17 6 -0.000000523 -0.000002715 -0.000001676 18 6 -0.000000073 -0.000001510 -0.000001016 19 6 -0.000000112 0.000001215 0.000000657 20 6 -0.000000007 -0.000000885 -0.000000474 21 6 -0.000000793 -0.000001291 -0.000000616 22 6 -0.000000652 -0.000000707 -0.000000284 23 6 -0.000000012 0.000000486 0.000000349 24 6 0.000000757 0.000000931 0.000000559 25 6 0.000000800 0.000000237 0.000000012 26 6 0.000000507 0.000000344 0.000000108 27 6 0.000001298 0.000001463 0.000000617 28 6 0.000001601 0.000001837 0.000000844 29 6 0.000001220 0.000001145 0.000000463 30 6 0.000000567 -0.000000015 -0.000000168 31 6 0.000000217 -0.000000394 -0.000000293 32 1 -0.000003111 0.000003098 0.000002746 33 1 -0.000002330 0.000000821 0.000001075 34 1 0.000000578 0.000000468 0.000000215 35 1 0.000000371 -0.000001965 -0.000001390 36 1 -0.000000739 -0.000003406 -0.000002056 37 1 -0.000001413 -0.000002139 -0.000001103 38 1 -0.000001375 -0.000000983 -0.000000360 39 1 0.000001320 0.000001820 0.000000883 40 1 0.000001314 0.000000642 0.000000078 41 1 0.000001545 0.000002033 0.000000973 42 1 0.000001502 0.000001470 0.000000620 43 1 0.000000242 -0.000000607 -0.000000453 44 1 -0.000001886 -0.000000996 -0.000000270 45 1 -0.000001774 -0.000000680 -0.000000017 46 1 0.000002804 -0.000000355 -0.000000897 47 1 0.000002830 -0.000001891 -0.000001908 48 1 0.000002721 -0.000000836 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000039 Search for a local minimum. Step number 223 out of a maximum of 270 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 223 DE= 2.36D-11 DEPred=-5.19D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.50306537D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002202 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.195901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980901 6.702270 2 9 0 -2.021073 10.794848 2.824871 3 9 0 2.456003 9.486254 0.047736 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085110 11.153076 5.099841 6 7 0 2.101564 10.866817 5.939411 7 7 0 2.715605 12.471325 4.466385 8 7 0 -0.528668 7.361636 6.475024 9 7 0 3.815389 4.272249 11.916710 10 6 0 3.051862 11.684258 5.520923 11 6 0 1.469572 12.101881 4.227251 12 6 0 -0.145205 10.402450 5.142133 13 6 0 -0.085433 9.167043 4.200851 14 6 0 -1.387757 8.319433 4.369445 15 6 0 -1.374617 7.097054 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201516 7.295683 8.059294 18 6 0 -0.887686 7.036531 7.763086 19 6 0 3.017361 4.743810 11.213989 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089391 6.421226 10.051807 22 6 0 0.857903 5.858351 10.892275 23 6 0 2.035993 5.322361 10.351026 24 6 0 2.253841 5.357317 8.966501 25 6 0 1.297088 5.919452 8.134983 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328126 2.028193 28 6 0 1.343974 9.807276 0.734077 29 6 0 0.385402 10.606026 0.126390 30 6 0 -0.757882 10.929728 0.851251 31 6 0 -0.900402 10.449181 2.143917 32 1 0 4.021023 11.717447 5.999919 33 1 0 0.817810 12.487735 3.456417 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243732 8.952912 4.122441 36 1 0 -2.739549 7.102784 8.976850 37 1 0 -0.985791 6.855636 10.483151 38 1 0 0.698126 5.838350 11.965390 39 1 0 3.166897 4.942142 8.552157 40 1 0 1.457179 5.942064 7.062403 41 1 0 1.969915 8.712423 2.474866 42 1 0 0.533518 10.963865 -0.886766 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972773 11.058201 4.869078 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494571 6.482807 3.647957 47 1 0 -2.270154 6.489643 3.598487 48 1 0 -1.344986 7.410122 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866807 5.493761 2.823404 0.000000 6 N 5.907173 5.167367 6.061635 3.048715 1.349074 7 N 7.601610 5.285950 5.338774 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731129 4.344010 9 N 9.345494 12.620227 13.034812 8.925611 10.063295 10 C 7.189295 5.813297 5.928073 3.984778 2.080283 11 C 6.561152 3.982413 5.028211 3.741046 1.345160 12 C 4.052707 3.007085 5.792977 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744769 3.804660 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298881 9.522403 4.944301 5.868540 18 C 2.542001 6.308366 8.758312 4.030752 5.284954 19 C 8.184973 11.505572 12.144591 7.892481 9.066151 20 C 3.980358 7.582250 9.429883 4.688935 5.977459 21 C 4.701046 8.665367 10.768235 6.001723 6.949233 22 C 6.075625 9.886380 11.546412 6.880398 7.850989 23 C 6.760272 10.151399 11.120800 6.682552 7.904198 24 C 6.290453 9.249932 9.830226 5.534752 7.064546 25 C 4.973133 7.935803 8.914523 4.405280 6.053746 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052136 30 C 6.923783 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980752 6.887601 6.546449 4.704043 3.122217 33 H 6.737326 3.365112 4.828215 4.230254 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221678 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210714 10.602065 6.005775 6.787053 37 H 4.427398 8.674010 11.298849 6.505013 7.192819 38 H 6.777673 10.747558 12.586811 7.899417 8.690905 39 H 7.115919 9.693864 9.668479 5.729898 7.404595 40 H 4.910859 7.321504 7.922404 3.570900 5.580747 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113811 2.312374 6.121508 3.364315 2.072953 45 H 3.469328 3.842015 6.736499 2.721303 2.045092 46 H 4.222534 4.647728 5.539691 2.600253 5.139531 47 H 3.519096 4.381246 6.627524 3.931325 5.937969 48 H 4.645655 3.477942 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414894 6.377213 0.000000 9 N 9.063863 11.132910 7.617551 0.000000 10 C 1.321517 1.358158 5.693466 9.819722 0.000000 11 C 2.203699 1.321466 5.613855 11.222022 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465221 13 C 3.270287 4.339884 2.937314 9.935285 4.233388 14 C 4.596664 5.838251 2.467565 10.020660 5.688423 15 C 5.702621 6.830600 3.157552 10.329337 6.704326 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980251 7.992142 2.304926 7.760409 7.300746 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133330 10.263318 6.471871 1.163200 8.976748 20 C 5.554454 7.784802 2.454832 5.389838 6.772978 21 C 6.440137 8.698772 3.724341 4.831487 7.622066 22 C 7.152781 9.406090 4.867705 3.508833 8.222291 23 C 7.085734 9.284317 5.075383 2.592364 8.052056 24 C 6.288167 8.430502 4.238762 3.509920 7.248381 25 C 5.472123 7.641847 2.858101 4.832864 6.568525 26 C 3.967339 4.235143 4.396090 11.257933 4.550649 27 C 4.298805 4.257278 5.160078 11.410077 4.602545 28 C 5.365825 4.786298 6.515091 12.719893 5.417918 29 C 6.066666 5.267328 7.187958 13.816410 6.113394 30 C 5.836932 5.245077 6.664131 13.699680 6.073657 31 C 4.857159 4.749572 5.331942 12.486018 5.343218 32 H 2.100370 2.150388 6.316526 9.512186 1.081578 33 H 3.231201 2.149868 6.099334 12.167836 3.146228 34 H 3.226167 4.967927 1.880402 8.087024 4.335209 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843271 8.883931 3.348751 7.721523 8.153145 37 H 6.801978 9.024287 4.065720 5.637403 8.015107 38 H 7.972925 10.212817 5.828339 3.488893 9.013648 39 H 6.562251 8.578215 4.881150 3.491349 7.393087 40 H 5.092105 7.138220 2.510734 5.649224 6.155645 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004633 5.974125 8.264396 14.814770 6.922392 43 H 6.641727 5.939032 7.426098 14.617251 6.859180 44 H 3.260949 3.970291 4.054736 10.892417 4.124868 45 H 2.521963 4.199696 2.742487 9.135006 3.758381 46 H 5.586611 6.843786 2.960711 9.583036 6.568126 47 H 6.614492 7.835277 3.473847 10.542462 7.681383 48 H 6.030951 6.810605 4.158688 11.273442 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159677 4.731833 4.781985 3.914749 4.692568 18 C 6.611850 4.330137 4.227554 3.662337 4.346442 19 C 10.264081 8.881974 8.853046 8.890328 9.230020 20 C 7.309185 5.297180 5.226715 4.916640 5.465133 21 C 8.284061 6.321248 6.463221 6.130106 6.765056 22 C 9.153051 7.397243 7.524127 7.324427 7.873305 23 C 9.153324 7.595887 7.556896 7.515571 7.904610 24 C 8.280381 6.770124 6.534342 6.570258 6.832690 25 C 7.315911 5.579842 5.285414 5.210334 5.525037 26 C 3.187446 2.502641 1.520224 2.534739 3.002056 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181298 4.690718 3.804158 4.784550 4.699154 29 C 4.497785 5.047837 4.346676 5.135768 5.140033 30 C 4.211042 4.366356 3.844355 4.425841 4.668440 31 C 3.562089 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819478 34 H 4.344887 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685374 5.840862 4.953359 5.698311 37 H 8.525736 6.466293 6.754298 6.299340 7.053585 38 H 9.985276 8.252215 8.484234 8.258636 8.859309 39 H 8.535080 7.239699 6.881955 7.045995 7.166440 40 H 6.780972 5.113718 4.579151 4.582310 4.737383 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322072 6.092903 5.430977 6.189674 6.111666 43 H 4.878647 5.049173 4.694441 5.099552 5.382006 44 H 2.732445 1.090613 2.193257 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217604 5.716910 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425979 7.312501 28 C 6.129794 8.516889 7.878090 11.758718 8.697226 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864281 8.200381 7.933934 12.645331 9.045845 31 C 4.513290 6.828553 6.574299 11.409046 7.713491 32 H 6.746702 7.906517 7.008221 8.765015 7.076463 33 H 5.678327 7.567048 7.153443 11.179728 8.001356 34 H 2.419864 4.139244 3.115771 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680896 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655014 6.844924 42 H 7.644940 10.048282 9.605401 13.830648 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363226 5.083683 4.955436 9.800540 6.064514 45 H 2.555790 3.869161 3.483054 8.044728 4.413088 46 H 2.756332 4.799408 4.170784 8.520716 5.052547 47 H 2.703543 4.533565 4.422013 9.434067 5.597928 48 H 3.435154 5.727330 5.397952 10.191626 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969637 9.001893 8.952576 7.852907 6.652484 27 C 8.630674 9.525107 9.274490 8.063499 6.994394 28 C 10.016984 10.909595 10.633863 9.402275 8.360070 29 C 10.782017 11.775736 11.626897 10.449285 9.323771 30 C 10.267605 11.364497 11.379544 10.294636 9.076262 31 C 8.911616 10.034995 10.112533 9.078765 7.825617 32 H 7.833471 8.262535 7.985587 7.237044 6.752412 33 H 9.006927 9.962044 10.018092 9.125024 8.078430 34 H 5.034710 5.924444 5.771269 4.663892 3.474749 35 H 6.797647 8.063938 8.384044 7.524717 6.151404 36 H 2.939965 4.261353 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179265 8.957403 8.575009 7.312911 6.347465 42 H 11.860691 12.842014 12.663805 11.466462 10.364415 43 H 11.002196 12.151953 12.249963 11.210276 9.958387 44 H 7.010177 8.165091 8.485533 7.726576 6.498087 45 H 5.332086 6.430286 6.739185 6.041073 4.859698 46 H 6.416951 7.395896 7.258203 6.091584 4.864238 47 H 6.812177 7.961320 8.093345 7.110855 5.799149 48 H 7.819361 8.911869 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208416 6.996523 7.068750 33 H 3.021516 3.488308 3.856532 3.849270 3.420100 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273014 9.075960 10.449135 11.099914 10.460577 38 H 9.977479 10.544066 11.929454 12.766771 12.311222 39 H 8.079423 8.103787 9.386956 10.526625 10.514705 40 H 5.843049 6.072505 7.416224 8.426715 8.268113 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330320 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749548 5.680973 6.004336 5.435865 48 H 2.665377 3.207379 3.967862 4.285572 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962747 4.917605 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709913 8.492802 5.178800 5.218629 37 H 9.080951 8.294864 9.184144 5.563698 6.814661 38 H 10.967059 9.010676 10.799596 6.946751 8.936826 39 H 9.377416 7.290282 9.403230 4.963148 8.061238 40 H 7.075577 6.407591 7.500515 2.706081 5.604045 41 H 3.371138 5.065887 4.067402 3.174849 4.530691 42 H 3.392059 7.756095 4.611533 6.933903 6.070355 43 H 2.137623 7.874463 3.951332 6.553312 4.571486 44 H 2.793322 5.162499 2.691722 3.639878 2.570029 45 H 4.094745 4.608421 3.796231 2.550678 3.053242 46 H 4.261333 7.302313 6.149650 2.621644 3.063677 47 H 4.435081 8.525006 6.747801 3.870365 2.518516 48 H 3.081858 7.766873 5.619704 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735931 9.997389 7.251293 5.383613 42 H 11.086561 12.184451 13.837482 11.501700 9.447800 43 H 9.711804 11.111815 13.067872 11.482257 9.190505 44 H 5.969976 7.012812 8.966403 8.252763 6.073730 45 H 4.768276 5.425291 7.242661 6.626263 4.572212 46 H 5.815616 6.862956 8.427190 6.311194 3.969908 47 H 5.433513 7.012998 8.901681 7.516324 5.117770 48 H 6.732512 8.112567 9.909022 8.020439 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457598 6.095054 4.759627 4.398000 47 H 4.917465 6.927968 6.017023 4.916231 4.842946 48 H 3.562378 5.190806 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950345224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406402289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000283 -0.000003127 -0.000001983 2 9 -0.000000497 -0.000001485 -0.000000904 3 9 0.000002279 0.000002940 0.000001404 4 8 0.000000685 0.000000839 0.000000408 5 7 -0.000002122 0.000000788 0.000001001 6 7 -0.000002323 0.000001487 0.000001602 7 7 -0.000002927 0.000002331 0.000002240 8 7 0.000000413 -0.000000955 -0.000000751 9 7 0.000000044 0.000001679 0.000001153 10 6 -0.000002726 0.000002280 0.000002097 11 6 -0.000002426 0.000001154 0.000001260 12 6 -0.000001399 -0.000000285 0.000000099 13 6 0.000000012 -0.000000161 -0.000000100 14 6 0.000000878 -0.000001199 -0.000001055 15 6 0.000002341 -0.000001107 -0.000001294 16 6 0.000000386 -0.000001743 -0.000001189 17 6 -0.000000320 -0.000002755 -0.000001739 18 6 -0.000000018 -0.000001582 -0.000000875 19 6 0.000000015 0.000001174 0.000000778 20 6 -0.000000048 -0.000000800 -0.000000649 21 6 -0.000000798 -0.000001331 -0.000000694 22 6 -0.000000903 -0.000000603 -0.000000217 23 6 0.000000073 0.000000432 0.000000324 24 6 0.000000755 0.000000964 0.000000406 25 6 0.000000687 0.000000355 0.000000008 26 6 0.000000637 0.000000253 0.000000034 27 6 0.000001236 0.000001435 0.000000696 28 6 0.000001530 0.000001883 0.000000818 29 6 0.000001273 0.000001107 0.000000455 30 6 0.000000510 -0.000000004 -0.000000088 31 6 0.000000222 -0.000000387 -0.000000387 32 1 -0.000003087 0.000003091 0.000002778 33 1 -0.000002283 0.000000847 0.000001109 34 1 0.000000557 0.000000494 0.000000122 35 1 0.000000420 -0.000001982 -0.000001378 36 1 -0.000000807 -0.000003373 -0.000002059 37 1 -0.000001411 -0.000002209 -0.000001089 38 1 -0.000001382 -0.000001026 -0.000000330 39 1 0.000001367 0.000001841 0.000000881 40 1 0.000001348 0.000000642 0.000000142 41 1 0.000001544 0.000002032 0.000000980 42 1 0.000001504 0.000001470 0.000000612 43 1 0.000000239 -0.000000603 -0.000000448 44 1 -0.000001861 -0.000001037 -0.000000171 45 1 -0.000001743 -0.000000697 -0.000000049 46 1 0.000002838 -0.000000352 -0.000000881 47 1 0.000002850 -0.000001879 -0.000001899 48 1 0.000002721 -0.000000837 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000031 Search for a local minimum. Step number 224 out of a maximum of 270 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 224 DE= -5.05D-11 DEPred=-1.20D-11 R= 4.22D+00 Trust test= 4.22D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.78931130D-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= 2.67625264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001487 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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0.03157 D103 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.886805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702272 2 9 0 -2.021071 10.794854 2.824871 3 9 0 2.455996 9.486241 0.047731 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085114 11.153079 5.099839 6 7 0 2.101567 10.866821 5.939412 7 7 0 2.715613 12.471319 4.466378 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815388 4.272246 11.916711 10 6 0 3.051867 11.684257 5.520919 11 6 0 1.469579 12.101878 4.227244 12 6 0 -0.145202 10.402454 5.142133 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319438 4.369447 15 6 0 -1.374620 7.097058 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201516 7.295684 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743808 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089404 6.421199 10.051807 22 6 0 0.857890 5.858324 10.892274 23 6 0 2.035993 5.322360 10.351027 24 6 0 2.253853 5.357342 8.966505 25 6 0 1.297100 5.919478 8.134988 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199048 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606020 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021028 11.717446 5.999915 33 1 0 0.817819 12.487729 3.456407 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739551 7.102785 8.976851 37 1 0 -0.985815 6.855588 10.483150 38 1 0 0.698102 5.838302 11.965387 39 1 0 3.166919 4.942188 8.552162 40 1 0 1.457201 5.942109 7.062410 41 1 0 1.969910 8.712418 2.474864 42 1 0 0.533513 10.963856 -0.886771 43 1 0 -1.539961 11.550723 0.427231 44 1 0 -0.972770 11.058206 4.869081 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494574 6.482811 3.647959 47 1 0 -2.270157 6.489647 3.598494 48 1 0 -1.344992 7.410126 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411583 3.866807 5.493766 2.823403 0.000000 6 N 5.907176 5.167368 6.061644 3.048718 1.349074 7 N 7.601613 5.285949 5.338776 4.404488 2.190333 8 N 2.553900 5.228562 7.398127 2.731131 4.344012 9 N 9.345495 12.620231 13.034814 8.925615 10.063300 10 C 7.189298 5.813297 5.928079 3.984776 2.080283 11 C 6.561155 3.982411 5.028211 3.741041 1.345160 12 C 4.052711 3.007085 5.792979 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744767 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522402 4.944303 5.868545 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505576 12.144593 7.892484 9.066155 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701045 8.665379 10.768244 6.001734 6.949256 22 C 6.075625 9.886391 11.546421 6.880408 7.851010 23 C 6.760274 10.151403 11.120801 6.682555 7.904203 24 C 6.290455 9.249928 9.830218 5.534746 7.064532 25 C 4.973135 7.935798 8.914514 4.405272 6.053730 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645774 3.574699 28 C 7.601943 4.082922 1.345633 4.032274 4.575819 29 C 7.846448 3.620577 2.355305 4.944934 5.052139 30 C 6.923784 2.347130 3.613629 4.795718 4.636491 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980755 6.887601 6.546457 4.704042 3.122217 33 H 6.737331 3.365110 4.828211 4.230248 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264068 6.243010 3.360719 4.108190 36 H 2.451636 7.210717 10.602064 6.005777 6.787058 37 H 4.427397 8.674030 11.298865 6.505032 7.192858 38 H 6.777671 10.747574 12.586825 7.899432 8.690936 39 H 7.115921 9.693854 9.668463 5.729885 7.404567 40 H 4.910862 7.321492 7.922385 3.570879 5.580711 41 H 6.562427 4.515194 2.593464 2.246668 3.691908 42 H 8.885291 4.508963 2.598573 5.989637 6.014945 43 H 7.364749 2.559586 4.513732 5.765777 5.374236 44 H 4.113814 2.312376 6.121513 3.364315 2.072954 45 H 3.469332 3.842017 6.736500 2.721301 2.045092 46 H 4.222533 4.647729 5.539684 2.600253 5.139530 47 H 3.519092 4.381249 6.627519 3.931325 5.937969 48 H 4.645653 3.477942 4.927407 3.334116 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377213 0.000000 9 N 9.063869 11.132914 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819726 0.000000 11 C 2.203699 1.321466 5.613855 11.222025 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270289 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980255 7.992147 2.304925 7.760410 7.300751 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133336 10.263321 6.471873 1.163200 8.976752 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440163 8.698798 3.724344 4.831487 7.622093 22 C 7.152805 9.406114 4.867707 3.508833 8.222316 23 C 7.085739 9.284320 5.075384 2.592364 8.052060 24 C 6.288151 8.430482 4.238761 3.509921 7.248361 25 C 5.472104 7.641826 2.858099 4.832865 6.568503 26 C 3.967343 4.235141 4.396091 11.257936 4.550651 27 C 4.298812 4.257278 5.160078 11.410081 4.602549 28 C 5.365832 4.786300 6.515091 12.719896 5.417923 29 C 6.066672 5.267330 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699683 6.073660 31 C 4.857162 4.749571 5.331944 12.486022 5.343219 32 H 2.100370 2.150389 6.316526 9.512190 1.081578 33 H 3.231201 2.149868 6.099334 12.167840 3.146228 34 H 3.226169 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843276 8.883937 3.348751 7.721525 8.153151 37 H 6.802020 9.024331 4.065725 5.637402 8.015151 38 H 7.972960 10.212855 5.828342 3.488893 9.013687 39 H 6.562219 8.578178 4.881148 3.491350 7.393049 40 H 5.092065 7.138177 2.510729 5.649224 6.155600 41 H 4.081897 4.318743 4.905996 10.595725 4.391004 42 H 7.004640 5.974128 8.264397 14.814773 6.922397 43 H 6.641730 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054736 10.892420 4.124868 45 H 2.521961 4.199696 2.742488 9.135008 3.758380 46 H 5.586613 6.843781 2.960712 9.583039 6.568125 47 H 6.614493 7.835274 3.473846 10.542460 7.681382 48 H 6.030955 6.810603 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159683 4.731838 4.781987 3.914749 4.692565 18 C 6.611854 4.330141 4.227557 3.662338 4.346441 19 C 10.264085 8.881978 8.853049 8.890329 9.230021 20 C 7.309188 5.297184 5.226718 4.916641 5.465133 21 C 8.284085 6.321266 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873303 23 C 9.153327 7.595890 7.556899 7.515573 7.904611 24 C 8.280364 6.770114 6.534337 6.570257 6.832693 25 C 7.315892 5.579829 5.285407 5.210332 5.525041 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181298 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055814 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078766 5.685378 5.840864 4.953359 5.698308 37 H 8.525777 6.466325 6.754317 6.299347 7.053581 38 H 9.985310 8.252239 8.484249 8.258640 8.859305 39 H 8.535048 7.239680 6.881942 7.045992 7.166445 40 H 6.780934 5.113691 4.579133 4.582306 4.737390 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732448 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513292 6.828556 6.574302 11.409049 7.713494 32 H 6.746702 7.906522 7.008224 8.765019 7.076467 33 H 5.678327 7.567054 7.153446 11.179731 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694050 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763072 8.638181 13.544646 9.826014 44 H 3.363227 5.083686 4.955439 9.800543 6.064516 45 H 2.555791 3.869166 3.483058 8.044731 4.413091 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703541 4.533560 4.422009 9.434065 5.597925 48 H 3.435153 5.727328 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001904 8.952579 7.852901 6.652476 27 C 8.630685 9.525117 9.274492 8.063492 6.994385 28 C 10.016994 10.909604 10.633865 9.402268 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323763 30 C 10.267617 11.364508 11.379547 10.294630 9.076255 31 C 8.911628 10.035006 10.112537 9.078760 7.825610 32 H 7.833499 8.262562 7.985591 7.237022 6.752389 33 H 9.006949 9.962065 10.018096 9.125009 8.078413 34 H 5.034721 5.924454 5.771272 4.663886 3.474741 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312903 6.347455 42 H 11.860701 12.842024 12.663808 11.466456 10.364407 43 H 11.002208 12.151963 12.249966 11.210271 9.958381 44 H 7.010194 8.165105 8.485536 7.726566 6.498075 45 H 5.332105 6.430302 6.739188 6.041062 4.859683 46 H 6.416948 7.395894 7.258205 6.091589 4.864243 47 H 6.812167 7.961312 8.093343 7.110860 5.799155 48 H 7.819359 8.911869 8.890888 7.766402 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426512 6.208423 6.996528 7.068753 33 H 3.021511 3.488303 3.856527 3.849267 3.420097 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100762 36 H 7.271935 8.291475 9.588156 10.018417 9.197712 37 H 8.273033 9.075978 10.449152 11.099933 10.460596 38 H 9.977494 10.544081 11.929469 12.766787 12.311237 39 H 8.079410 8.103773 9.386941 10.526611 10.514693 40 H 5.843032 6.072485 7.416206 8.426698 8.268098 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827506 8.709918 8.492809 5.178802 5.218629 37 H 9.080971 8.294910 9.184183 5.563714 6.814668 38 H 10.967074 9.010717 10.799627 6.946764 8.936831 39 H 9.377404 7.290240 9.403201 4.963137 8.061234 40 H 7.075562 6.407544 7.500480 2.706059 5.604040 41 H 3.371138 5.065893 4.067397 3.174848 4.530689 42 H 3.392059 7.756101 4.611530 6.933902 6.070355 43 H 2.137623 7.874465 3.951331 6.553312 4.571487 44 H 2.793326 5.162500 2.691727 3.639877 2.570029 45 H 4.094747 4.608419 3.796233 2.550676 3.053242 46 H 4.261331 7.302312 6.149643 2.621644 3.063677 47 H 4.435081 8.525006 6.747798 3.870363 2.518516 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735947 9.997403 7.251277 5.383592 42 H 11.086562 12.184470 13.837498 11.501686 9.447783 43 H 9.711805 11.111834 13.067888 11.482246 9.190491 44 H 5.969979 7.012841 8.966425 8.252745 6.073705 45 H 4.768282 5.425325 7.242685 6.626242 4.572183 46 H 5.815615 6.862952 8.427186 6.311201 3.969919 47 H 5.433507 7.012983 8.901669 7.516333 5.117784 48 H 6.732509 8.112565 9.909020 8.020444 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457592 6.095051 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947608538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403665731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2209 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3124 1510. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000153 -0.000003179 -0.000002021 2 9 -0.000000435 -0.000001542 -0.000000865 3 9 0.000002239 0.000002959 0.000001420 4 8 0.000000695 0.000000800 0.000000371 5 7 -0.000002197 0.000000764 0.000000875 6 7 -0.000002184 0.000001338 0.000001548 7 7 -0.000002935 0.000002153 0.000002171 8 7 0.000000525 -0.000000968 -0.000000761 9 7 -0.000000012 0.000001735 0.000001098 10 6 -0.000002810 0.000002494 0.000002174 11 6 -0.000002251 0.000001365 0.000001393 12 6 -0.000001527 -0.000000432 0.000000083 13 6 0.000000217 -0.000000097 -0.000000095 14 6 0.000000769 -0.000001312 -0.000000996 15 6 0.000002411 -0.000001069 -0.000001258 16 6 0.000000235 -0.000001609 -0.000001244 17 6 -0.000000447 -0.000002719 -0.000001742 18 6 -0.000000112 -0.000001533 -0.000000917 19 6 0.000000067 0.000001109 0.000000815 20 6 -0.000000027 -0.000000853 -0.000000542 21 6 -0.000000775 -0.000001305 -0.000000624 22 6 -0.000000736 -0.000000664 -0.000000252 23 6 -0.000000113 0.000000545 0.000000274 24 6 0.000000754 0.000000940 0.000000454 25 6 0.000000796 0.000000241 0.000000031 26 6 0.000000513 0.000000341 0.000000091 27 6 0.000001315 0.000001452 0.000000615 28 6 0.000001602 0.000001839 0.000000837 29 6 0.000001224 0.000001139 0.000000459 30 6 0.000000573 -0.000000016 -0.000000169 31 6 0.000000148 -0.000000365 -0.000000267 32 1 -0.000003110 0.000003091 0.000002756 33 1 -0.000002321 0.000000811 0.000001101 34 1 0.000000567 0.000000459 0.000000225 35 1 0.000000376 -0.000001958 -0.000001393 36 1 -0.000000746 -0.000003403 -0.000002051 37 1 -0.000001424 -0.000002150 -0.000001098 38 1 -0.000001371 -0.000001000 -0.000000351 39 1 0.000001343 0.000001824 0.000000890 40 1 0.000001323 0.000000649 0.000000081 41 1 0.000001541 0.000002032 0.000000976 42 1 0.000001501 0.000001470 0.000000619 43 1 0.000000241 -0.000000607 -0.000000450 44 1 -0.000001887 -0.000000998 -0.000000263 45 1 -0.000001767 -0.000000694 -0.000000004 46 1 0.000002810 -0.000000356 -0.000000894 47 1 0.000002833 -0.000001887 -0.000001905 48 1 0.000002721 -0.000000832 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000031 Search for a local minimum. Step number 225 out of a maximum of 270 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 225 DE= 9.09D-12 DEPred=-5.89D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.60989807D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00000 0.00000 2.58211 D16 0.53274 0.00000 0.00000 0.00000 0.00000 0.53274 D17 1.47101 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 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0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.797551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021073 10.794848 2.824871 3 9 0 2.456003 9.486252 0.047736 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085110 11.153078 5.099840 6 7 0 2.101565 10.866820 5.939410 7 7 0 2.715603 12.471327 4.466382 8 7 0 -0.528668 7.361636 6.475025 9 7 0 3.815388 4.272245 11.916709 10 6 0 3.051862 11.684261 5.520921 11 6 0 1.469570 12.101882 4.227249 12 6 0 -0.145205 10.402451 5.142133 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319434 4.369445 15 6 0 -1.374616 7.097053 3.444431 16 6 0 -1.518757 7.871974 5.797057 17 6 0 -2.201515 7.295686 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017360 4.743806 11.213988 20 6 0 0.112754 6.453839 8.663788 21 6 0 -0.089392 6.421223 10.051808 22 6 0 0.857901 5.858347 10.892275 23 6 0 2.035992 5.322359 10.351026 24 6 0 2.253841 5.357317 8.966501 25 6 0 1.297089 5.919454 8.134984 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328125 2.028193 28 6 0 1.343974 9.807275 0.734077 29 6 0 0.385403 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449181 2.143917 32 1 0 4.021023 11.717452 5.999915 33 1 0 0.817808 12.487735 3.456414 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243731 8.952912 4.122442 36 1 0 -2.739549 7.102787 8.976851 37 1 0 -0.985793 6.855631 10.483151 38 1 0 0.698124 5.838344 11.965389 39 1 0 3.166898 4.942144 8.552157 40 1 0 1.457180 5.942068 7.062404 41 1 0 1.969915 8.712423 2.474866 42 1 0 0.533518 10.963864 -0.886766 43 1 0 -1.539960 11.550722 0.427233 44 1 0 -0.972773 11.058201 4.869079 45 1 0 -0.281770 10.076400 6.174459 46 1 0 -0.494570 6.482807 3.647959 47 1 0 -2.270153 6.489642 3.598488 48 1 0 -1.344986 7.410122 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411578 3.866806 5.493762 2.823405 0.000000 6 N 5.907173 5.167366 6.061635 3.048716 1.349074 7 N 7.601609 5.285948 5.338773 4.404493 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620228 13.034812 8.925612 10.063299 10 C 7.189294 5.813295 5.928072 3.984778 2.080283 11 C 6.561150 3.982410 5.028210 3.741046 1.345160 12 C 4.052706 3.007085 5.792977 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744770 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298881 9.522402 4.944301 5.868540 18 C 2.542001 6.308366 8.758312 4.030752 5.284956 19 C 8.184973 11.505573 12.144592 7.892481 9.066155 20 C 3.980358 7.582250 9.429883 4.688936 5.977461 21 C 4.701046 8.665368 10.768236 6.001724 6.949237 22 C 6.075626 9.886382 11.546413 6.880399 7.850994 23 C 6.760273 10.151400 11.120800 6.682553 7.904202 24 C 6.290453 9.249932 9.830226 5.534752 7.064548 25 C 4.973134 7.935802 8.914522 4.405280 6.053747 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629767 32 H 7.980752 6.887599 6.546448 4.704043 3.122217 33 H 6.737324 3.365109 4.828216 4.230254 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221680 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005775 6.787053 37 H 4.427398 8.674013 11.298850 6.505015 7.192825 38 H 6.777673 10.747560 12.586812 7.899419 8.690910 39 H 7.115919 9.693863 9.668478 5.729897 7.404595 40 H 4.910859 7.321503 7.922402 3.570899 5.580746 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113808 2.312374 6.121510 3.364315 2.072953 45 H 3.469327 3.842016 6.736499 2.721302 2.045092 46 H 4.222535 4.647729 5.539690 2.600253 5.139531 47 H 3.519097 4.381246 6.627523 3.931325 5.937969 48 H 4.645656 3.477942 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063869 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222027 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020661 5.688424 15 C 5.702621 6.830600 3.157551 10.329336 6.704326 16 C 4.700648 6.391756 1.303979 8.880388 5.958216 17 C 5.980252 7.992143 2.304926 7.760409 7.300747 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133336 10.263324 6.471872 1.163200 8.976755 20 C 5.554458 7.784805 2.454832 5.389838 6.772982 21 C 6.440143 8.698778 3.724341 4.831487 7.622073 22 C 7.152788 9.406097 4.867705 3.508833 8.222298 23 C 7.085739 9.284322 5.075383 2.592364 8.052062 24 C 6.288170 8.430505 4.238762 3.509920 7.248384 25 C 5.472126 7.641849 2.858101 4.832864 6.568528 26 C 3.967339 4.235142 4.396090 11.257934 4.550648 27 C 4.298805 4.257277 5.160078 11.410078 4.602545 28 C 5.365824 4.786297 6.515091 12.719894 5.417917 29 C 6.066666 5.267326 7.187959 13.816411 6.113392 30 C 5.836931 5.245075 6.664132 13.699681 6.073655 31 C 4.857159 4.749570 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099335 12.167841 3.146228 34 H 3.226169 4.967929 1.880402 8.087025 4.335211 35 H 5.083897 6.090364 3.317868 10.925757 6.120401 36 H 6.843272 8.883931 3.348751 7.721524 8.153146 37 H 6.801985 9.024294 4.065720 5.637403 8.015114 38 H 7.972932 10.212825 5.828339 3.488893 9.013657 39 H 6.562253 8.578217 4.881150 3.491349 7.393089 40 H 5.092105 7.138220 2.510733 5.649224 6.155645 41 H 4.081890 4.318744 4.905997 10.595723 4.391000 42 H 7.004632 5.974123 8.264396 14.814770 6.922390 43 H 6.641726 5.939029 7.426099 14.617252 6.859177 44 H 3.260949 3.970291 4.054735 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843786 2.960710 9.583035 6.568127 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030952 6.810604 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731833 4.781985 3.914749 4.692568 18 C 6.611852 4.330137 4.227554 3.662337 4.346442 19 C 10.264086 8.881976 8.853047 8.890328 9.230019 20 C 7.309187 5.297181 5.226716 4.916640 5.465133 21 C 8.284066 6.321250 6.463222 6.130106 6.765055 22 C 9.153057 7.397245 7.524128 7.324427 7.873304 23 C 9.153328 7.595888 7.556897 7.515571 7.904609 24 C 8.280383 6.770124 6.534342 6.570257 6.832689 25 C 7.315912 5.579841 5.285414 5.210333 5.525036 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690719 3.804158 4.784550 4.699154 29 C 4.497783 5.047838 4.346676 5.135768 5.140033 30 C 4.211040 4.366356 3.844355 4.425841 4.668440 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658617 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525742 6.466297 6.754300 6.299341 7.053584 38 H 9.985282 8.252218 8.484236 8.258636 8.859308 39 H 8.535081 7.239699 6.881954 7.045994 7.166438 40 H 6.780971 5.113716 4.579149 4.582309 4.737382 41 H 3.848328 3.800558 2.722160 3.875284 3.838666 42 H 5.322070 6.092904 5.430977 6.189674 6.111666 43 H 4.878645 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091173 2.181882 2.751039 4.186153 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045845 31 C 4.513290 6.828553 6.574299 11.409047 7.713491 32 H 6.746703 7.906519 7.008224 8.765023 7.076468 33 H 5.678326 7.567047 7.153443 11.179732 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655015 6.844925 42 H 7.644940 10.048281 9.605401 13.830649 10.570262 43 H 6.509120 8.763069 8.638179 13.544644 9.826012 44 H 3.363225 5.083680 4.955436 9.800541 6.064514 45 H 2.555790 3.869160 3.483055 8.044729 4.413088 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703542 4.533566 4.422012 9.434065 5.597927 48 H 3.435154 5.727331 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969638 9.001895 8.952577 7.852906 6.652483 27 C 8.630676 9.525108 9.274490 8.063498 6.994393 28 C 10.016985 10.909596 10.633863 9.402275 8.360070 29 C 10.782019 11.775737 11.626898 10.449285 9.323770 30 C 10.267607 11.364499 11.379545 10.294635 9.076261 31 C 8.911617 10.034997 10.112534 9.078765 7.825616 32 H 7.833479 8.262544 7.985594 7.237048 6.752416 33 H 9.006930 9.962049 10.018096 9.125026 8.078430 34 H 5.034711 5.924445 5.771270 4.663891 3.474749 35 H 6.797648 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957404 8.575009 7.312911 6.347464 42 H 11.860692 12.842015 12.663806 11.466462 10.364414 43 H 11.002198 12.151954 12.249964 11.210276 9.958386 44 H 7.010179 8.165092 8.485534 7.726576 6.498086 45 H 5.332088 6.430288 6.739186 6.041073 4.859697 46 H 6.416950 7.395894 7.258202 6.091583 4.864237 47 H 6.812175 7.961318 8.093343 7.110854 5.799148 48 H 7.819360 8.911868 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426507 6.208415 6.996521 7.068748 33 H 3.021515 3.488308 3.856531 3.849269 3.420097 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273016 9.075962 10.449137 11.099916 10.460579 38 H 9.977481 10.544068 11.929455 12.766773 12.311224 39 H 8.079422 8.103786 9.386954 10.526624 10.514704 40 H 5.843048 6.072503 7.416223 8.426713 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902079 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749547 5.680973 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962750 4.917605 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827503 8.709914 8.492801 5.178800 5.218629 37 H 9.080954 8.294872 9.184149 5.563699 6.814662 38 H 10.967061 9.010685 10.799601 6.946752 8.936827 39 H 9.377415 7.290285 9.403231 4.963147 8.061237 40 H 7.075576 6.407592 7.500514 2.706079 5.604044 41 H 3.371138 5.065887 4.067403 3.174849 4.530690 42 H 3.392059 7.756093 4.611531 6.933903 6.070354 43 H 2.137623 7.874460 3.951330 6.553312 4.571485 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550677 3.053243 46 H 4.261333 7.302314 6.149649 2.621643 3.063677 47 H 4.435081 8.525007 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619703 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325013 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735932 9.997390 7.251291 5.383611 42 H 11.086561 12.184454 13.837484 11.501698 9.447798 43 H 9.711803 11.111817 13.067875 11.482256 9.190503 44 H 5.969973 7.012814 8.966405 8.252762 6.073727 45 H 4.768275 5.425295 7.242664 6.626261 4.572209 46 H 5.815617 6.862955 8.427188 6.311192 3.969907 47 H 5.433513 7.012996 8.901679 7.516322 5.117769 48 H 6.732512 8.112566 9.909021 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457598 6.095054 4.759626 4.398000 47 H 4.917464 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190806 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949679425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405736480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000016 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1276 219. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000318 -0.000003116 -0.000002015 2 9 -0.000000473 -0.000001494 -0.000000915 3 9 0.000002279 0.000002942 0.000001395 4 8 0.000000654 0.000000842 0.000000404 5 7 -0.000002041 0.000000773 0.000001006 6 7 -0.000002386 0.000001516 0.000001488 7 7 -0.000002853 0.000002386 0.000002136 8 7 0.000000359 -0.000000952 -0.000000705 9 7 0.000000058 0.000001676 0.000001163 10 6 -0.000002767 0.000002217 0.000002231 11 6 -0.000002527 0.000001102 0.000001351 12 6 -0.000001384 -0.000000287 0.000000114 13 6 0.000000074 -0.000000100 -0.000000120 14 6 0.000000838 -0.000001232 -0.000001047 15 6 0.000002367 -0.000001102 -0.000001291 16 6 0.000000461 -0.000001758 -0.000001141 17 6 -0.000000329 -0.000002767 -0.000001703 18 6 0.000000048 -0.000001553 -0.000001020 19 6 -0.000000129 0.000001252 0.000000648 20 6 -0.000000043 -0.000000817 -0.000000619 21 6 -0.000000781 -0.000001335 -0.000000695 22 6 -0.000000784 -0.000000663 -0.000000245 23 6 0.000000085 0.000000428 0.000000356 24 6 0.000000742 0.000000965 0.000000495 25 6 0.000000707 0.000000332 0.000000033 26 6 0.000000627 0.000000269 0.000000027 27 6 0.000001203 0.000001449 0.000000714 28 6 0.000001559 0.000001855 0.000000840 29 6 0.000001251 0.000001123 0.000000444 30 6 0.000000505 -0.000000005 -0.000000088 31 6 0.000000240 -0.000000413 -0.000000331 32 1 -0.000003061 0.000003106 0.000002773 33 1 -0.000002282 0.000000850 0.000001095 34 1 0.000000557 0.000000492 0.000000134 35 1 0.000000413 -0.000001985 -0.000001380 36 1 -0.000000813 -0.000003385 -0.000002034 37 1 -0.000001427 -0.000002206 -0.000001091 38 1 -0.000001394 -0.000001030 -0.000000349 39 1 0.000001352 0.000001860 0.000000886 40 1 0.000001344 0.000000657 0.000000149 41 1 0.000001539 0.000002037 0.000000972 42 1 0.000001504 0.000001472 0.000000603 43 1 0.000000239 -0.000000600 -0.000000455 44 1 -0.000001849 -0.000001043 -0.000000181 45 1 -0.000001745 -0.000000685 -0.000000068 46 1 0.000002820 -0.000000348 -0.000000887 47 1 0.000002842 -0.000001886 -0.000001901 48 1 0.000002719 -0.000000841 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000035 Search for a local minimum. Step number 226 out of a maximum of 270 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 226 DE= 7.28D-12 DEPred=-4.80D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.74589412D-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= 2.67625264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 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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=-9.370470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980905 6.702273 2 9 0 -2.021070 10.794856 2.824872 3 9 0 2.455993 9.486236 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085116 11.153080 5.099839 6 7 0 2.101568 10.866822 5.939412 7 7 0 2.715616 12.471317 4.466375 8 7 0 -0.528667 7.361642 6.475028 9 7 0 3.815388 4.272246 11.916712 10 6 0 3.051869 11.684256 5.520918 11 6 0 1.469582 12.101876 4.227241 12 6 0 -0.145201 10.402455 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319440 4.369448 15 6 0 -1.374621 7.097059 3.444434 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295684 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743808 11.213991 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089409 6.421189 10.051807 22 6 0 0.857885 5.858315 10.892274 23 6 0 2.035993 5.322361 10.351028 24 6 0 2.253858 5.357352 8.966507 25 6 0 1.297105 5.919488 8.134989 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757885 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021030 11.717446 5.999915 33 1 0 0.817823 12.487727 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952920 4.122446 36 1 0 -2.739552 7.102785 8.976851 37 1 0 -0.985824 6.855570 10.483149 38 1 0 0.698093 5.838284 11.965386 39 1 0 3.166928 4.942205 8.552165 40 1 0 1.457210 5.942126 7.062412 41 1 0 1.969909 8.712415 2.474862 42 1 0 0.533511 10.963853 -0.886772 43 1 0 -1.539962 11.550723 0.427231 44 1 0 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6.298886 9.522401 4.944303 5.868547 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144594 7.892485 9.066156 20 C 3.980358 7.582254 9.429883 4.688938 5.977465 21 C 4.701045 8.665383 10.768248 6.001738 6.949265 22 C 6.075625 9.886395 11.546425 6.880412 7.851018 23 C 6.760274 10.151404 11.120802 6.682556 7.904204 24 C 6.290455 9.249926 9.830216 5.534743 7.064526 25 C 4.973136 7.935796 8.914511 4.405268 6.053723 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980756 6.887601 6.546462 4.704042 3.122217 33 H 6.737333 3.365109 4.828210 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602063 6.005778 6.787061 37 H 4.427397 8.674037 11.298872 6.505038 7.192872 38 H 6.777671 10.747578 12.586831 7.899437 8.690948 39 H 7.115922 9.693850 9.668458 5.729880 7.404556 40 H 4.910864 7.321487 7.922378 3.570870 5.580698 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374236 44 H 4.113815 2.312376 6.121514 3.364315 2.072954 45 H 3.469334 3.842017 6.736501 2.721301 2.045092 46 H 4.222533 4.647729 5.539681 2.600253 5.139530 47 H 3.519090 4.381250 6.627517 3.931325 5.937969 48 H 4.645652 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377213 0.000000 9 N 9.063870 11.132914 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819727 0.000000 11 C 2.203700 1.321466 5.613855 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957945 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702623 6.830596 3.157553 10.329339 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980257 7.992149 2.304925 7.760410 7.300753 18 C 5.189658 7.306777 1.376115 6.856586 6.492207 19 C 8.133337 10.263321 6.471873 1.163200 8.976753 20 C 5.554460 7.784806 2.454832 5.389839 6.772982 21 C 6.440172 8.698808 3.724345 4.831487 7.622103 22 C 7.152813 9.406123 4.867708 3.508833 8.222325 23 C 7.085740 9.284320 5.075384 2.592364 8.052061 24 C 6.288144 8.430474 4.238760 3.509921 7.248352 25 C 5.472096 7.641817 2.858098 4.832865 6.568494 26 C 3.967345 4.235141 4.396091 11.257937 4.550651 27 C 4.298815 4.257278 5.160077 11.410082 4.602552 28 C 5.365835 4.786301 6.515090 12.719897 5.417926 29 C 6.066675 5.267331 7.187959 13.816414 6.113400 30 C 5.836937 5.245079 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316526 9.512191 1.081578 33 H 3.231202 2.149868 6.099334 12.167840 3.146228 34 H 3.226170 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843278 8.883940 3.348751 7.721526 8.153153 37 H 6.802035 9.024347 4.065727 5.637402 8.015168 38 H 7.972973 10.212868 5.828343 3.488893 9.013701 39 H 6.562207 8.578163 4.881147 3.491350 7.393033 40 H 5.092049 7.138160 2.510728 5.649224 6.155583 41 H 4.081900 4.318743 4.905996 10.595727 4.391006 42 H 7.004642 5.974129 8.264396 14.814774 6.922399 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054736 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586614 6.843779 2.960713 9.583039 6.568124 47 H 6.614494 7.835274 3.473845 10.542460 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159685 4.731840 4.781988 3.914749 4.692564 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264085 8.881979 8.853050 8.890330 9.230021 20 C 7.309189 5.297185 5.226718 4.916641 5.465133 21 C 8.284094 6.321273 6.463237 6.130111 6.765052 22 C 9.153081 7.397265 7.524141 7.324431 7.873302 23 C 9.153328 7.595891 7.556900 7.515573 7.904611 24 C 8.280358 6.770110 6.534334 6.570256 6.832695 25 C 7.315884 5.579824 5.285404 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047840 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344882 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078769 5.685380 5.840865 4.953358 5.698307 37 H 8.525792 6.466336 6.754324 6.299349 7.053579 38 H 9.985322 8.252247 8.484254 8.258642 8.859304 39 H 8.535035 7.239672 6.881938 7.045990 7.166447 40 H 6.780919 5.113681 4.579126 4.582304 4.737394 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111662 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200384 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746702 7.906523 7.008225 8.765019 7.076468 33 H 5.678327 7.567056 7.153448 11.179732 8.001361 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083687 4.955440 9.800543 6.064517 45 H 2.555791 3.869169 3.483060 8.044731 4.413092 46 H 2.756332 4.799407 4.170784 8.520719 5.052547 47 H 2.703540 4.533558 4.422008 9.434065 5.597924 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852899 6.652473 27 C 8.630688 9.525121 9.274493 8.063489 6.994382 28 C 10.016998 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626901 10.449276 9.323761 30 C 10.267621 11.364512 11.379548 10.294628 9.076252 31 C 8.911631 10.035009 10.112537 9.078758 7.825608 32 H 7.833509 8.262571 7.985591 7.237012 6.752379 33 H 9.006958 9.962072 10.018097 9.125003 8.078406 34 H 5.034725 5.924457 5.771273 4.663884 3.474738 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261349 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957416 8.575012 7.312901 6.347452 42 H 11.860705 12.842028 12.663808 11.466453 10.364404 43 H 11.002212 12.151967 12.249967 11.210269 9.958378 44 H 7.010200 8.165110 8.485536 7.726562 6.498071 45 H 5.332112 6.430308 6.739189 6.041057 4.859678 46 H 6.416947 7.395893 7.258206 6.091591 4.864246 47 H 6.812164 7.961309 8.093342 7.110862 5.799157 48 H 7.819359 8.911868 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208426 6.996531 7.068755 33 H 3.021509 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271936 8.291475 9.588156 10.018417 9.197712 37 H 8.273039 9.075984 10.449159 11.099940 10.460603 38 H 9.977500 10.544087 11.929474 12.766792 12.311243 39 H 8.079405 8.103768 9.386936 10.526606 10.514689 40 H 5.843026 6.072478 7.416199 8.426692 8.268093 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100333 4.723514 3.483238 0.000000 36 H 7.827506 8.709920 8.492812 5.178803 5.218628 37 H 9.080978 8.294927 9.184198 5.563720 6.814671 38 H 10.967080 9.010732 10.799639 6.946769 8.936833 39 H 9.377400 7.290223 9.403189 4.963132 8.061232 40 H 7.075557 6.407526 7.500467 2.706050 5.604038 41 H 3.371138 5.065896 4.067395 3.174847 4.530688 42 H 3.392059 7.756104 4.611529 6.933902 6.070354 43 H 2.137623 7.874467 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550675 3.053242 46 H 4.261331 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525005 6.747796 3.870363 2.518517 48 H 3.081858 7.766875 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303567 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735953 9.997408 7.251272 5.383584 42 H 11.086562 12.184477 13.837503 11.501681 9.447777 43 H 9.711806 11.111841 13.067894 11.482241 9.190485 44 H 5.969980 7.012852 8.966432 8.252737 6.073696 45 H 4.768284 5.425337 7.242694 6.626233 4.572172 46 H 5.815615 6.862950 8.427185 6.311204 3.969923 47 H 5.433505 7.012978 8.901665 7.516337 5.117790 48 H 6.732508 8.112564 9.909020 8.020446 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946965396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403022626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000023 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2209 1090. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1312. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000188 -0.000003182 -0.000002021 2 9 -0.000000469 -0.000001534 -0.000000852 3 9 0.000002237 0.000002966 0.000001416 4 8 0.000000650 0.000000793 0.000000372 5 7 -0.000002098 0.000000671 0.000000947 6 7 -0.000002275 0.000001378 0.000001417 7 7 -0.000002824 0.000002198 0.000002148 8 7 0.000000470 -0.000000961 -0.000000741 9 7 -0.000000049 0.000001760 0.000001064 10 6 -0.000002834 0.000002467 0.000002237 11 6 -0.000002345 0.000001342 0.000001460 12 6 -0.000001513 -0.000000430 0.000000114 13 6 0.000000269 -0.000000086 -0.000000113 14 6 0.000000745 -0.000001333 -0.000001006 15 6 0.000002437 -0.000001042 -0.000001242 16 6 0.000000357 -0.000001628 -0.000001215 17 6 -0.000000521 -0.000002721 -0.000001664 18 6 -0.000000042 -0.000001502 -0.000001071 19 6 0.000000221 0.000001013 0.000000948 20 6 -0.000000006 -0.000000896 -0.000000438 21 6 -0.000000832 -0.000001257 -0.000000707 22 6 -0.000000840 -0.000000618 -0.000000219 23 6 -0.000000115 0.000000547 0.000000276 24 6 0.000000771 0.000000949 0.000000318 25 6 0.000000726 0.000000268 -0.000000010 26 6 0.000000492 0.000000353 0.000000118 27 6 0.000001300 0.000001468 0.000000610 28 6 0.000001611 0.000001827 0.000000853 29 6 0.000001210 0.000001152 0.000000462 30 6 0.000000574 -0.000000018 -0.000000178 31 6 0.000000222 -0.000000400 -0.000000277 32 1 -0.000003108 0.000003102 0.000002741 33 1 -0.000002338 0.000000821 0.000001063 34 1 0.000000574 0.000000465 0.000000226 35 1 0.000000363 -0.000001963 -0.000001393 36 1 -0.000000729 -0.000003409 -0.000002058 37 1 -0.000001393 -0.000002144 -0.000001102 38 1 -0.000001359 -0.000000993 -0.000000308 39 1 0.000001366 0.000001794 0.000000891 40 1 0.000001317 0.000000638 0.000000098 41 1 0.000001544 0.000002033 0.000000972 42 1 0.000001501 0.000001470 0.000000619 43 1 0.000000242 -0.000000607 -0.000000455 44 1 -0.000001886 -0.000000991 -0.000000281 45 1 -0.000001775 -0.000000674 -0.000000017 46 1 0.000002796 -0.000000355 -0.000000899 47 1 0.000002825 -0.000001894 -0.000001909 48 1 0.000002720 -0.000000837 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000044 Search for a local minimum. Step number 227 out of a maximum of 270 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 227 DE= -2.23D-11 DEPred=-9.37D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.45498697D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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2.09404 A59 2.09666 -0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.548748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980903 6.702270 2 9 0 -2.021074 10.794846 2.824870 3 9 0 2.456006 9.486257 0.047738 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085108 11.153077 5.099842 6 7 0 2.101563 10.866818 5.939411 7 7 0 2.715601 12.471328 4.466386 8 7 0 -0.528668 7.361635 6.475023 9 7 0 3.815388 4.272246 11.916709 10 6 0 3.051859 11.684261 5.520924 11 6 0 1.469568 12.101883 4.227252 12 6 0 -0.145207 10.402449 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374614 7.097052 3.444430 16 6 0 -1.518757 7.871972 5.797056 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036532 7.763086 19 6 0 3.017361 4.743807 11.213988 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089387 6.421233 10.051808 22 6 0 0.857907 5.858358 10.892276 23 6 0 2.035993 5.322360 10.351025 24 6 0 2.253837 5.357308 8.966499 25 6 0 1.297084 5.919444 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343976 9.807278 0.734079 29 6 0 0.385404 10.606027 0.126391 30 6 0 -0.757882 10.929728 0.851251 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021020 11.717451 5.999919 33 1 0 0.817806 12.487736 3.456418 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243732 8.952910 4.122440 36 1 0 -2.739548 7.102787 8.976851 37 1 0 -0.985784 6.855650 10.483152 38 1 0 0.698133 5.838362 11.965390 39 1 0 3.166890 4.942127 8.552154 40 1 0 1.457172 5.942051 7.062401 41 1 0 1.969917 8.712425 2.474867 42 1 0 0.533519 10.963867 -0.886765 43 1 0 -1.539960 11.550722 0.427233 44 1 0 -0.972775 11.058199 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494569 6.482805 3.647958 47 1 0 -2.270152 6.489641 3.598486 48 1 0 -1.344984 7.410121 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411576 3.866807 5.493760 2.823404 0.000000 6 N 5.907170 5.167367 6.061633 3.048715 1.349074 7 N 7.601606 5.285949 5.338772 4.404493 2.190333 8 N 2.553900 5.228559 7.398128 2.731130 4.344011 9 N 9.345494 12.620227 13.034811 8.925611 10.063297 10 C 7.189292 5.813296 5.928071 3.984778 2.080283 11 C 6.561148 3.982412 5.028210 3.741047 1.345160 12 C 4.052704 3.007085 5.792976 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985711 5.900265 2.441154 3.831199 15 C 3.744771 3.804661 5.649732 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308365 8.758312 4.030751 5.284954 19 C 8.184973 11.505572 12.144591 7.892481 9.066153 20 C 3.980358 7.582249 9.429882 4.688935 5.977459 21 C 4.701046 8.665364 10.768232 6.001720 6.949227 22 C 6.075626 9.886378 11.546410 6.880395 7.850985 23 C 6.760272 10.151399 11.120799 6.682552 7.904200 24 C 6.290453 9.249934 9.830229 5.534754 7.064553 25 C 4.973133 7.935805 8.914526 4.405283 6.053753 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980750 6.887600 6.546446 4.704043 3.122217 33 H 6.737322 3.365111 4.828216 4.230255 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221679 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787050 37 H 4.427398 8.674005 11.298844 6.505008 7.192809 38 H 6.777673 10.747554 12.586806 7.899414 8.690898 39 H 7.115919 9.693868 9.668484 5.729903 7.404606 40 H 4.910858 7.321508 7.922409 3.570907 5.580759 41 H 6.562428 4.515194 2.593464 2.246669 3.691904 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113807 2.312374 6.121508 3.364315 2.072953 45 H 3.469325 3.842015 6.736498 2.721303 2.045092 46 H 4.222536 4.647729 5.539693 2.600253 5.139531 47 H 3.519099 4.381245 6.627525 3.931325 5.937969 48 H 4.645657 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377215 0.000000 9 N 9.063866 11.132914 7.617551 0.000000 10 C 1.321517 1.358158 5.693468 9.819725 0.000000 11 C 2.203699 1.321466 5.613856 11.222024 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270287 4.339885 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702620 6.830600 3.157551 10.329336 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992140 2.304926 7.760409 7.300744 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133333 10.263321 6.471872 1.163200 8.976751 20 C 5.554454 7.784803 2.454832 5.389838 6.772978 21 C 6.440132 8.698767 3.724340 4.831488 7.622060 22 C 7.152777 9.406086 4.867704 3.508834 8.222287 23 C 7.085736 9.284319 5.075383 2.592365 8.052059 24 C 6.288175 8.430511 4.238762 3.509920 7.248390 25 C 5.472132 7.641856 2.858102 4.832864 6.568535 26 C 3.967338 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257277 5.160078 11.410077 4.602544 28 C 5.365823 4.786297 6.515091 12.719893 5.417916 29 C 6.066665 5.267326 7.187959 13.816410 6.113391 30 C 5.836931 5.245076 6.664131 13.699680 6.073656 31 C 4.857159 4.749571 5.331942 12.486018 5.343217 32 H 2.100370 2.150388 6.316528 9.512191 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226168 4.967929 1.880402 8.087024 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843268 8.883928 3.348751 7.721523 8.153142 37 H 6.801967 9.024276 4.065718 5.637403 8.015095 38 H 7.972917 10.212809 5.828338 3.488893 9.013640 39 H 6.562265 8.578230 4.881151 3.491349 7.393102 40 H 5.092120 7.138235 2.510735 5.649224 6.155661 41 H 4.081887 4.318743 4.905997 10.595722 4.390998 42 H 7.004631 5.974123 8.264396 14.814770 6.922389 43 H 6.641726 5.939030 7.426098 14.617251 6.859178 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758382 46 H 5.586611 6.843787 2.960710 9.583034 6.568127 47 H 6.614492 7.835277 3.473847 10.542460 7.681383 48 H 6.030951 6.810605 4.158687 11.273441 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159675 4.731831 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264084 8.881975 8.853046 8.890328 9.230019 20 C 7.309185 5.297180 5.226715 4.916640 5.465133 21 C 8.284056 6.321243 6.463218 6.130105 6.765056 22 C 9.153047 7.397239 7.524124 7.324426 7.873304 23 C 9.153325 7.595887 7.556896 7.515571 7.904608 24 C 8.280388 6.770128 6.534345 6.570258 6.832687 25 C 7.315918 5.579846 5.285417 5.210334 5.525035 26 C 3.187446 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497784 5.047837 4.346676 5.135768 5.140035 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344888 2.658617 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685371 5.840861 4.953359 5.698313 37 H 8.525726 6.466285 6.754293 6.299338 7.053586 38 H 9.985269 8.252209 8.484230 8.258634 8.859309 39 H 8.535092 7.239707 6.881959 7.045996 7.166437 40 H 6.780985 5.113727 4.579156 4.582311 4.737379 41 H 3.848327 3.800557 2.722160 3.875285 3.838668 42 H 5.322071 6.092903 5.430977 6.189674 6.111668 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193257 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769075 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717060 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707140 27 C 4.869414 7.215876 6.518810 10.425979 7.312501 28 C 6.129794 8.516889 7.878090 11.758718 8.697225 29 C 6.577030 8.976719 8.525325 12.815133 9.497480 30 C 5.864280 8.200381 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574298 11.409046 7.713491 32 H 6.746702 7.906515 7.008221 8.765019 7.076464 33 H 5.678326 7.567045 7.153442 11.179730 8.001356 34 H 2.419864 4.139244 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824569 2.747128 2.727837 4.584667 2.162944 38 H 6.862836 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826011 44 H 3.363225 5.083679 4.955435 9.800541 6.064513 45 H 2.555789 3.869158 3.483053 8.044729 4.413087 46 H 2.756332 4.799409 4.170783 8.520714 5.052546 47 H 2.703543 4.533568 4.422013 9.434066 5.597928 48 H 3.435154 5.727332 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969634 9.001891 8.952576 7.852909 6.652486 27 C 8.630672 9.525105 9.274489 8.063501 6.994397 28 C 10.016981 10.909592 10.633863 9.402278 8.360073 29 C 10.782014 11.775734 11.626897 10.449287 9.323773 30 C 10.267603 11.364495 11.379544 10.294638 9.076264 31 C 8.911613 10.034993 10.112533 9.078767 7.825619 32 H 7.833466 8.262531 7.985590 7.237055 6.752422 33 H 9.006921 9.962040 10.018094 9.125031 8.078436 34 H 5.034707 5.924442 5.771269 4.663894 3.474752 35 H 6.797646 8.063937 8.384044 7.524718 6.151405 36 H 2.939966 4.261353 5.278642 5.289678 4.289923 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412778 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312914 6.347467 42 H 11.860688 12.842011 12.663805 11.466464 10.364417 43 H 11.002194 12.151950 12.249963 11.210278 9.958389 44 H 7.010172 8.165087 8.485533 7.726580 6.498091 45 H 5.332080 6.430282 6.739186 6.041077 4.859702 46 H 6.416951 7.395895 7.258201 6.091581 4.864235 47 H 6.812179 7.961321 8.093344 7.110852 5.799146 48 H 7.819360 8.911868 8.890885 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208414 6.996521 7.068748 33 H 3.021517 3.488309 3.856532 3.849270 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291475 9.588156 10.018416 9.197709 37 H 8.273009 9.075955 10.449130 11.099909 10.460572 38 H 9.977476 10.544062 11.929450 12.766767 12.311218 39 H 8.079427 8.103792 9.386960 10.526629 10.514709 40 H 5.843055 6.072510 7.416230 8.426720 8.268118 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972481 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330320 3.686170 4.787803 5.493337 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379471 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962749 4.917606 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709910 8.492799 5.178799 5.218630 37 H 9.080947 8.294853 9.184134 5.563693 6.814659 38 H 10.967055 9.010667 10.799588 6.946747 8.936825 39 H 9.377420 7.290300 9.403241 4.963152 8.061239 40 H 7.075582 6.407608 7.500527 2.706087 5.604046 41 H 3.371138 5.065885 4.067403 3.174849 4.530691 42 H 3.392059 7.756092 4.611532 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571486 44 H 2.793322 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550678 3.053243 46 H 4.261334 7.302313 6.149651 2.621643 3.063677 47 H 4.435081 8.525006 6.747801 3.870364 2.518516 48 H 3.081859 7.766872 5.619705 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325017 0.000000 38 H 4.727344 2.463226 0.000000 39 H 6.303556 4.963368 4.306760 0.000000 40 H 4.756562 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735926 9.997385 7.251297 5.383619 42 H 11.086561 12.184446 13.837478 11.501704 9.447805 43 H 9.711802 11.111810 13.067869 11.482261 9.190509 44 H 5.969972 7.012803 8.966397 8.252770 6.073737 45 H 4.768273 5.425282 7.242655 6.626270 4.572221 46 H 5.815618 6.862957 8.427190 6.311189 3.969903 47 H 5.433516 7.013001 8.901683 7.516319 5.117764 48 H 6.732513 8.112567 9.909022 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540651 7.163322 6.065252 1.773538 0.000000 46 H 3.524349 6.457600 6.095055 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950688358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406745374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000031 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2844 875. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000316 -0.000003118 -0.000001984 2 9 -0.000000508 -0.000001478 -0.000000901 3 9 0.000002286 0.000002937 0.000001399 4 8 0.000000667 0.000000840 0.000000423 5 7 -0.000002064 0.000000775 0.000001042 6 7 -0.000002384 0.000001528 0.000001547 7 7 -0.000002884 0.000002387 0.000002216 8 7 0.000000365 -0.000000945 -0.000000750 9 7 0.000000054 0.000001671 0.000001162 10 6 -0.000002724 0.000002219 0.000002139 11 6 -0.000002511 0.000001094 0.000001272 12 6 -0.000001367 -0.000000251 0.000000107 13 6 0.000000002 -0.000000159 -0.000000110 14 6 0.000000878 -0.000001187 -0.000001070 15 6 0.000002340 -0.000001106 -0.000001295 16 6 0.000000456 -0.000001771 -0.000001166 17 6 -0.000000334 -0.000002758 -0.000001712 18 6 0.000000020 -0.000001567 -0.000000949 19 6 -0.000000136 0.000001266 0.000000646 20 6 -0.000000041 -0.000000807 -0.000000641 21 6 -0.000000779 -0.000001346 -0.000000673 22 6 -0.000000800 -0.000000656 -0.000000247 23 6 0.000000112 0.000000410 0.000000345 24 6 0.000000746 0.000000960 0.000000529 25 6 0.000000708 0.000000346 0.000000025 26 6 0.000000646 0.000000248 0.000000027 27 6 0.000001213 0.000001439 0.000000711 28 6 0.000001525 0.000001881 0.000000823 29 6 0.000001274 0.000001107 0.000000451 30 6 0.000000497 -0.000000001 -0.000000077 31 6 0.000000258 -0.000000408 -0.000000396 32 1 -0.000003075 0.000003098 0.000002777 33 1 -0.000002275 0.000000856 0.000001103 34 1 0.000000565 0.000000498 0.000000107 35 1 0.000000422 -0.000001987 -0.000001376 36 1 -0.000000819 -0.000003375 -0.000002048 37 1 -0.000001421 -0.000002210 -0.000001084 38 1 -0.000001387 -0.000001027 -0.000000351 39 1 0.000001348 0.000001856 0.000000886 40 1 0.000001349 0.000000647 0.000000142 41 1 0.000001543 0.000002034 0.000000977 42 1 0.000001504 0.000001470 0.000000608 43 1 0.000000238 -0.000000601 -0.000000449 44 1 -0.000001856 -0.000001046 -0.000000163 45 1 -0.000001745 -0.000000691 -0.000000064 46 1 0.000002837 -0.000000351 -0.000000882 47 1 0.000002849 -0.000001880 -0.000001899 48 1 0.000002720 -0.000000839 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003375 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000037 Search for a local minimum. Step number 228 out of a maximum of 270 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 228 DE= 3.00D-11 DEPred=-1.55D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.82423072D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47101 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.570565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980906 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455996 9.486241 0.047731 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085113 11.153080 5.099839 6 7 0 2.101566 10.866823 5.939413 7 7 0 2.715612 12.471320 4.466377 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815388 4.272244 11.916711 10 6 0 3.051866 11.684258 5.520920 11 6 0 1.469579 12.101878 4.227244 12 6 0 -0.145203 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319438 4.369447 15 6 0 -1.374619 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295686 8.059297 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089404 6.421199 10.051807 22 6 0 0.857890 5.858324 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253853 5.357342 8.966505 25 6 0 1.297100 5.919478 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021027 11.717448 5.999916 33 1 0 0.817819 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102788 8.976852 37 1 0 -0.985814 6.855588 10.483150 38 1 0 0.698102 5.838301 11.965387 39 1 0 3.166919 4.942186 8.552162 40 1 0 1.457201 5.942109 7.062410 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963855 -0.886771 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972771 11.058206 4.869081 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494573 6.482811 3.647959 47 1 0 -2.270156 6.489646 3.598494 48 1 0 -1.344992 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411581 3.866807 5.493766 2.823403 0.000000 6 N 5.907174 5.167368 6.061645 3.048718 1.349074 7 N 7.601612 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344012 9 N 9.345495 12.620232 13.034814 8.925615 10.063301 10 C 7.189296 5.813297 5.928080 3.984776 2.080283 11 C 6.561154 3.982411 5.028210 3.741040 1.345160 12 C 4.052709 3.007086 5.792979 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744767 3.804662 5.649725 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505577 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701045 8.665380 10.768244 6.001734 6.949256 22 C 6.075625 9.886392 11.546421 6.880408 7.851011 23 C 6.760274 10.151404 11.120801 6.682556 7.904204 24 C 6.290455 9.249929 9.830218 5.534746 7.064533 25 C 4.973135 7.935798 8.914514 4.405272 6.053730 26 C 5.253767 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052140 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980753 6.887601 6.546458 4.704042 3.122217 33 H 6.737330 3.365110 4.828211 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787057 37 H 4.427397 8.674031 11.298865 6.505032 7.192858 38 H 6.777671 10.747574 12.586825 7.899432 8.690937 39 H 7.115921 9.693855 9.668463 5.729885 7.404569 40 H 4.910863 7.321492 7.922385 3.570879 5.580712 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113812 2.312376 6.121513 3.364315 2.072954 45 H 3.469331 3.842017 6.736500 2.721301 2.045092 46 H 4.222534 4.647729 5.539683 2.600252 5.139530 47 H 3.519093 4.381249 6.627519 3.931325 5.937969 48 H 4.645653 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063870 11.132916 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203699 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329338 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980254 7.992146 2.304925 7.760410 7.300749 18 C 5.189657 7.306775 1.376115 6.856586 6.492206 19 C 8.133337 10.263322 6.471873 1.163200 8.976753 20 C 5.554459 7.784805 2.454832 5.389839 6.772981 21 C 6.440163 8.698799 3.724344 4.831487 7.622093 22 C 7.152806 9.406115 4.867707 3.508834 8.222317 23 C 7.085740 9.284321 5.075384 2.592364 8.052061 24 C 6.288152 8.430483 4.238761 3.509921 7.248362 25 C 5.472105 7.641826 2.858099 4.832865 6.568504 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298813 4.257277 5.160078 11.410081 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512192 1.081578 33 H 3.231202 2.149868 6.099335 12.167841 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843274 8.883936 3.348751 7.721526 8.153149 37 H 6.802019 9.024331 4.065725 5.637402 8.015151 38 H 7.972960 10.212856 5.828342 3.488893 9.013688 39 H 6.562221 8.578179 4.881148 3.491350 7.393050 40 H 5.092066 7.138177 2.510729 5.649224 6.155601 41 H 4.081898 4.318743 4.905996 10.595725 4.391004 42 H 7.004640 5.974128 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960712 9.583038 6.568124 47 H 6.614493 7.835274 3.473845 10.542459 7.681382 48 H 6.030955 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159682 4.731837 4.781987 3.914749 4.692566 18 C 6.611854 4.330141 4.227557 3.662338 4.346441 19 C 10.264086 8.881979 8.853050 8.890330 9.230020 20 C 7.309188 5.297184 5.226718 4.916641 5.465132 21 C 8.284086 6.321267 6.463233 6.130109 6.765053 22 C 9.153074 7.397260 7.524138 7.324430 7.873302 23 C 9.153328 7.595891 7.556899 7.515573 7.904610 24 C 8.280365 6.770115 6.534337 6.570256 6.832692 25 C 7.315892 5.579830 5.285407 5.210332 5.525040 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685377 5.840864 4.953359 5.698309 37 H 8.525777 6.466325 6.754317 6.299347 7.053581 38 H 9.985310 8.252239 8.484249 8.258640 8.859305 39 H 8.535049 7.239681 6.881943 7.045992 7.166444 40 H 6.780935 5.113692 4.579133 4.582306 4.737390 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878648 5.049175 4.694441 5.099552 5.382005 44 H 2.732448 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746702 7.906520 7.008224 8.765020 7.076467 33 H 5.678327 7.567053 7.153446 11.179733 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638182 13.544647 9.826015 44 H 3.363226 5.083685 4.955439 9.800544 6.064516 45 H 2.555790 3.869165 3.483058 8.044732 4.413092 46 H 2.756332 4.799408 4.170784 8.520717 5.052547 47 H 2.703541 4.533561 4.422009 9.434064 5.597924 48 H 3.435153 5.727328 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001904 8.952579 7.852901 6.652476 27 C 8.630685 9.525117 9.274492 8.063492 6.994385 28 C 10.016994 10.909604 10.633865 9.402268 8.360062 29 C 10.782028 11.775747 11.626900 10.449279 9.323763 30 C 10.267617 11.364508 11.379548 10.294630 9.076255 31 C 8.911628 10.035006 10.112537 9.078760 7.825611 32 H 7.833499 8.262562 7.985592 7.237023 6.752389 33 H 9.006950 9.962066 10.018097 9.125010 8.078413 34 H 5.034721 5.924454 5.771273 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957412 8.575011 7.312903 6.347455 42 H 11.860701 12.842024 12.663808 11.466456 10.364407 43 H 11.002208 12.151964 12.249967 11.210271 9.958381 44 H 7.010194 8.165106 8.485536 7.726567 6.498076 45 H 5.332106 6.430303 6.739189 6.041062 4.859684 46 H 6.416948 7.395893 7.258204 6.091588 4.864243 47 H 6.812166 7.961311 8.093342 7.110858 5.799153 48 H 7.819359 8.911868 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021511 3.488302 3.856527 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273033 9.075978 10.449153 11.099933 10.460597 38 H 9.977495 10.544081 11.929469 12.766787 12.311238 39 H 8.079411 8.103773 9.386941 10.526612 10.514693 40 H 5.843032 6.072486 7.416206 8.426698 8.268098 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686162 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435865 48 H 2.665377 3.207377 3.967858 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709916 8.492808 5.178802 5.218628 37 H 9.080971 8.294910 9.184184 5.563714 6.814669 38 H 10.967075 9.010717 10.799628 6.946764 8.936831 39 H 9.377405 7.290242 9.403202 4.963137 8.061234 40 H 7.075563 6.407545 7.500481 2.706059 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756102 4.611530 6.933902 6.070355 43 H 2.137623 7.874466 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621643 3.063677 47 H 4.435082 8.525005 6.747797 3.870363 2.518517 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735947 9.997403 7.251277 5.383592 42 H 11.086561 12.184470 13.837498 11.501686 9.447783 43 H 9.711805 11.111835 13.067889 11.482246 9.190491 44 H 5.969977 7.012841 8.966425 8.252746 6.073706 45 H 4.768280 5.425325 7.242686 6.626243 4.572184 46 H 5.815616 6.862952 8.427186 6.311200 3.969918 47 H 5.433508 7.012983 8.901668 7.516332 5.117783 48 H 6.732509 8.112565 9.909020 8.020443 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457592 6.095051 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947554171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403611363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000120 -0.000003193 -0.000002020 2 9 -0.000000443 -0.000001544 -0.000000857 3 9 0.000002230 0.000002963 0.000001424 4 8 0.000000692 0.000000799 0.000000357 5 7 -0.000002209 0.000000740 0.000000867 6 7 -0.000002159 0.000001316 0.000001552 7 7 -0.000002935 0.000002112 0.000002185 8 7 0.000000549 -0.000000966 -0.000000776 9 7 0.000000022 0.000001718 0.000001128 10 6 -0.000002822 0.000002542 0.000002157 11 6 -0.000002207 0.000001419 0.000001402 12 6 -0.000001553 -0.000000462 0.000000085 13 6 0.000000247 -0.000000100 -0.000000090 14 6 0.000000757 -0.000001332 -0.000000984 15 6 0.000002422 -0.000001057 -0.000001248 16 6 0.000000208 -0.000001580 -0.000001269 17 6 -0.000000485 -0.000002710 -0.000001736 18 6 -0.000000136 -0.000001532 -0.000000902 19 6 -0.000000083 0.000001193 0.000000681 20 6 -0.000000014 -0.000000868 -0.000000500 21 6 -0.000000781 -0.000001296 -0.000000607 22 6 -0.000000669 -0.000000694 -0.000000282 23 6 -0.000000047 0.000000507 0.000000347 24 6 0.000000756 0.000000931 0.000000522 25 6 0.000000817 0.000000223 0.000000023 26 6 0.000000495 0.000000353 0.000000113 27 6 0.000001335 0.000001453 0.000000595 28 6 0.000001608 0.000001836 0.000000837 29 6 0.000001218 0.000001142 0.000000464 30 6 0.000000583 -0.000000018 -0.000000184 31 6 0.000000150 -0.000000360 -0.000000268 32 1 -0.000003124 0.000003088 0.000002749 33 1 -0.000002331 0.000000804 0.000001094 34 1 0.000000565 0.000000457 0.000000240 35 1 0.000000370 -0.000001956 -0.000001393 36 1 -0.000000728 -0.000003407 -0.000002059 37 1 -0.000001423 -0.000002141 -0.000001106 38 1 -0.000001380 -0.000000989 -0.000000367 39 1 0.000001325 0.000001828 0.000000881 40 1 0.000001316 0.000000651 0.000000066 41 1 0.000001543 0.000002030 0.000000977 42 1 0.000001500 0.000001468 0.000000623 43 1 0.000000243 -0.000000609 -0.000000450 44 1 -0.000001891 -0.000000988 -0.000000279 45 1 -0.000001771 -0.000000691 0.000000009 46 1 0.000002806 -0.000000358 -0.000000896 47 1 0.000002831 -0.000001888 -0.000001907 48 1 0.000002721 -0.000000832 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000040 Search for a local minimum. Step number 229 out of a maximum of 270 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 229 DE= -2.00D-11 DEPred=-9.57D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.81551054D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.612423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702271 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048790 8.394538 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101563 10.866821 5.939410 7 7 0 2.715600 12.471329 4.466384 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815387 4.272243 11.916708 10 6 0 3.051859 11.684263 5.520921 11 6 0 1.469567 12.101884 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085432 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374614 7.097052 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201514 7.295687 8.059296 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089388 6.421230 10.051808 22 6 0 0.857906 5.858355 10.892276 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253837 5.357308 8.966499 25 6 0 1.297085 5.919445 8.134982 26 6 0 0.058483 9.646032 2.765254 27 6 0 1.199054 9.328127 2.028194 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385404 10.606026 0.126391 30 6 0 -0.757882 10.929727 0.851251 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021020 11.717454 5.999916 33 1 0 0.817805 12.487736 3.456416 34 1 0 0.858016 7.949085 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102790 8.976852 37 1 0 -0.985785 6.855646 10.483152 38 1 0 0.698131 5.838358 11.965390 39 1 0 3.166890 4.942128 8.552154 40 1 0 1.457173 5.942053 7.062402 41 1 0 1.969917 8.712425 2.474868 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539960 11.550722 0.427233 44 1 0 -0.972775 11.058199 4.869079 45 1 0 -0.281772 10.076399 6.174459 46 1 0 -0.494568 6.482806 3.647959 47 1 0 -2.270151 6.489640 3.598487 48 1 0 -1.344983 7.410120 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493760 2.823405 0.000000 6 N 5.907170 5.167366 6.061633 3.048716 1.349074 7 N 7.601606 5.285947 5.338772 4.404494 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344013 9 N 9.345494 12.620227 13.034811 8.925611 10.063300 10 C 7.189292 5.813295 5.928070 3.984779 2.080283 11 C 6.561147 3.982410 5.028210 3.741048 1.345160 12 C 4.052703 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744771 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505572 12.144591 7.892480 9.066155 20 C 3.980358 7.582250 9.429883 4.688935 5.977461 21 C 4.701046 8.665365 10.768233 6.001721 6.949231 22 C 6.075626 9.886379 11.546410 6.880396 7.850989 23 C 6.760272 10.151399 11.120799 6.682552 7.904202 24 C 6.290453 9.249934 9.830228 5.534754 7.064554 25 C 4.973133 7.935805 8.914525 4.405283 6.053754 26 C 5.253765 2.376527 3.627470 2.356603 2.962338 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082923 1.345633 4.032275 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052134 30 C 6.923781 2.347130 3.613629 4.795718 4.636487 31 C 5.591254 1.356130 4.072672 3.683523 3.629767 32 H 7.980750 6.887599 6.546445 4.704044 3.122217 33 H 6.737321 3.365109 4.828216 4.230256 2.133918 34 H 4.084735 4.770614 5.746293 0.978242 3.221681 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674007 11.298845 6.505010 7.192813 38 H 6.777673 10.747556 12.586807 7.899415 8.690902 39 H 7.115919 9.693867 9.668482 5.729902 7.404606 40 H 4.910858 7.321507 7.922408 3.570906 5.580758 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014940 43 H 7.364745 2.559586 4.513732 5.765777 5.374232 44 H 4.113805 2.312374 6.121509 3.364315 2.072953 45 H 3.469324 3.842016 6.736498 2.721302 2.045092 46 H 4.222537 4.647729 5.539692 2.600252 5.139531 47 H 3.519100 4.381246 6.627525 3.931325 5.937970 48 H 4.645658 3.477942 4.927411 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377216 0.000000 9 N 9.063870 11.132919 7.617551 0.000000 10 C 1.321517 1.358158 5.693470 9.819731 0.000000 11 C 2.203699 1.321466 5.613857 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270287 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329334 6.704326 16 C 4.700648 6.391756 1.303979 8.880388 5.958216 17 C 5.980249 7.992140 2.304926 7.760409 7.300745 18 C 5.189654 7.306773 1.376115 6.856585 6.492205 19 C 8.133337 10.263325 6.471871 1.163200 8.976756 20 C 5.554457 7.784805 2.454832 5.389838 6.772982 21 C 6.440136 8.698771 3.724341 4.831487 7.622066 22 C 7.152782 9.406091 4.867705 3.508833 8.222292 23 C 7.085740 9.284323 5.075383 2.592364 8.052063 24 C 6.288178 8.430514 4.238762 3.509920 7.248393 25 C 5.472134 7.641857 2.858101 4.832864 6.568537 26 C 3.967338 4.235142 4.396090 11.257933 4.550648 27 C 4.298804 4.257276 5.160078 11.410077 4.602544 28 C 5.365822 4.786296 6.515091 12.719893 5.417915 29 C 6.066664 5.267325 7.187959 13.816410 6.113390 30 C 5.836930 5.245074 6.664132 13.699680 6.073654 31 C 4.857158 4.749569 5.331943 12.486019 5.343216 32 H 2.100370 2.150388 6.316530 9.512197 1.081578 33 H 3.231201 2.149868 6.099336 12.167842 3.146228 34 H 3.226170 4.967930 1.880402 8.087024 4.335212 35 H 5.083898 6.090364 3.317868 10.925757 6.120402 36 H 6.843269 8.883928 3.348751 7.721523 8.153143 37 H 6.801973 9.024281 4.065719 5.637403 8.015101 38 H 7.972923 10.212815 5.828339 3.488893 9.013647 39 H 6.562266 8.578231 4.881151 3.491349 7.393104 40 H 5.092120 7.138235 2.510734 5.649224 6.155661 41 H 4.081888 4.318743 4.905997 10.595722 4.390998 42 H 7.004631 5.974121 8.264397 14.814770 6.922388 43 H 6.641725 5.939028 7.426099 14.617251 6.859176 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742489 9.135007 3.758382 46 H 5.586612 6.843786 2.960709 9.583032 6.568127 47 H 6.614493 7.835277 3.473846 10.542458 7.681384 48 H 6.030951 6.810604 4.158687 11.273439 6.881576 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611851 4.330136 4.227554 3.662337 4.346442 19 C 10.264087 8.881976 8.853046 8.890327 9.230017 20 C 7.309187 5.297180 5.226715 4.916640 5.465132 21 C 8.284059 6.321245 6.463219 6.130105 6.765056 22 C 9.153051 7.397241 7.524125 7.324426 7.873304 23 C 9.153328 7.595888 7.556896 7.515571 7.904607 24 C 8.280390 6.770128 6.534344 6.570258 6.832686 25 C 7.315919 5.579846 5.285417 5.210334 5.525034 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550036 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211040 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592409 7.549271 33 H 1.080677 2.849114 3.520941 4.803423 5.819478 34 H 4.344889 2.658618 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525730 6.466288 6.754295 6.299339 7.053585 38 H 9.985273 8.252212 8.484231 8.258635 8.859308 39 H 8.535092 7.239706 6.881958 7.045995 7.166435 40 H 6.780985 5.113726 4.579155 4.582310 4.737378 41 H 3.848328 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878644 5.049173 4.694441 5.099552 5.382007 44 H 2.732445 1.090613 2.193258 2.814727 4.228686 45 H 3.310801 1.091173 2.181882 2.751039 4.186153 46 H 5.980589 4.209301 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864280 8.200380 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409046 7.713491 32 H 6.746703 7.906517 7.008223 8.765025 7.076468 33 H 5.678326 7.567044 7.153442 11.179733 8.001358 34 H 2.419864 4.139244 3.115771 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638178 13.544643 9.826012 44 H 3.363224 5.083678 4.955434 9.800542 6.064513 45 H 2.555789 3.869157 3.483053 8.044729 4.413088 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533568 4.422013 9.434064 5.597927 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001892 8.952576 7.852909 6.652486 27 C 8.630672 9.525106 9.274490 8.063500 6.994396 28 C 10.016982 10.909593 10.633863 9.402277 8.360072 29 C 10.782015 11.775734 11.626897 10.449287 9.323773 30 C 10.267604 11.364496 11.379544 10.294637 9.076263 31 C 8.911614 10.034994 10.112533 9.078767 7.825618 32 H 7.833471 8.262537 7.985596 7.237058 6.752425 33 H 9.006924 9.962044 10.018096 9.125032 8.078436 34 H 5.034708 5.924443 5.771269 4.663893 3.474752 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939966 4.261353 5.278642 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179263 8.957401 8.575008 7.312913 6.347467 42 H 11.860689 12.842012 12.663805 11.466464 10.364417 43 H 11.002195 12.151951 12.249963 11.210278 9.958388 44 H 7.010174 8.165089 8.485534 7.726580 6.498091 45 H 5.332082 6.430284 6.739186 6.041077 4.859702 46 H 6.416950 7.395894 7.258200 6.091580 4.864234 47 H 6.812177 7.961320 8.093342 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518654 5.426505 6.208413 6.996519 7.068746 33 H 3.021516 3.488309 3.856532 3.849269 3.420097 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273011 9.075957 10.449131 11.099911 10.460574 38 H 9.977477 10.544063 11.929451 12.766768 12.311219 39 H 8.079426 8.103790 9.386959 10.526628 10.514708 40 H 5.843053 6.072509 7.416228 8.426718 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379470 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962751 4.917607 0.000000 35 H 2.820978 7.100333 4.723514 3.483239 0.000000 36 H 7.827502 8.709911 8.492798 5.178799 5.218629 37 H 9.080948 8.294859 9.184138 5.563694 6.814661 38 H 10.967057 9.010674 10.799593 6.946748 8.936826 39 H 9.377419 7.290302 9.403242 4.963151 8.061238 40 H 7.075581 6.407609 7.500526 2.706086 5.604045 41 H 3.371138 5.065885 4.067404 3.174849 4.530690 42 H 3.392059 7.756090 4.611531 6.933903 6.070354 43 H 2.137623 7.874459 3.951329 6.553312 4.571485 44 H 2.793323 5.162500 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053244 46 H 4.261334 7.302314 6.149650 2.621642 3.063677 47 H 4.435081 8.525007 6.747800 3.870363 2.518516 48 H 3.081859 7.766872 5.619704 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735927 9.997386 7.251296 5.383617 42 H 11.086560 12.184448 13.837479 11.501703 9.447803 43 H 9.711802 11.111812 13.067870 11.482260 9.190508 44 H 5.969970 7.012806 8.966399 8.252769 6.073735 45 H 4.768272 5.425285 7.242657 6.626269 4.572219 46 H 5.815618 6.862956 8.427188 6.311188 3.969902 47 H 5.433516 7.013000 8.901682 7.516318 5.117763 48 H 6.732513 8.112567 9.909021 8.020435 5.636339 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540650 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759626 4.398000 47 H 4.917466 6.927969 6.017024 4.916230 4.842946 48 H 3.562378 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950453462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406510471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2770 366. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000340 -0.000003111 -0.000001999 2 9 -0.000000500 -0.000001482 -0.000000907 3 9 0.000002286 0.000002940 0.000001393 4 8 0.000000650 0.000000845 0.000000414 5 7 -0.000002030 0.000000750 0.000001049 6 7 -0.000002423 0.000001544 0.000001470 7 7 -0.000002821 0.000002411 0.000002168 8 7 0.000000344 -0.000000942 -0.000000732 9 7 0.000000029 0.000001690 0.000001138 10 6 -0.000002752 0.000002200 0.000002207 11 6 -0.000002564 0.000001069 0.000001336 12 6 -0.000001361 -0.000000262 0.000000116 13 6 0.000000044 -0.000000110 -0.000000126 14 6 0.000000855 -0.000001214 -0.000001059 15 6 0.000002357 -0.000001104 -0.000001293 16 6 0.000000506 -0.000001791 -0.000001107 17 6 -0.000000350 -0.000002760 -0.000001701 18 6 0.000000061 -0.000001547 -0.000001050 19 6 -0.000000022 0.000001192 0.000000746 20 6 -0.000000038 -0.000000817 -0.000000623 21 6 -0.000000806 -0.000001327 -0.000000690 22 6 -0.000000845 -0.000000633 -0.000000229 23 6 0.000000086 0.000000426 0.000000337 24 6 0.000000740 0.000000970 0.000000442 25 6 0.000000700 0.000000345 0.000000001 26 6 0.000000635 0.000000257 0.000000026 27 6 0.000001190 0.000001450 0.000000723 28 6 0.000001541 0.000001866 0.000000839 29 6 0.000001258 0.000001117 0.000000449 30 6 0.000000499 -0.000000004 -0.000000080 31 6 0.000000285 -0.000000428 -0.000000365 32 1 -0.000003058 0.000003105 0.000002775 33 1 -0.000002285 0.000000860 0.000001087 34 1 0.000000560 0.000000495 0.000000121 35 1 0.000000416 -0.000001988 -0.000001378 36 1 -0.000000819 -0.000003381 -0.000002031 37 1 -0.000001419 -0.000002207 -0.000001091 38 1 -0.000001390 -0.000001028 -0.000000329 39 1 0.000001362 0.000001849 0.000000882 40 1 0.000001341 0.000000650 0.000000161 41 1 0.000001540 0.000002037 0.000000972 42 1 0.000001504 0.000001472 0.000000603 43 1 0.000000238 -0.000000600 -0.000000454 44 1 -0.000001847 -0.000001046 -0.000000170 45 1 -0.000001742 -0.000000683 -0.000000080 46 1 0.000002822 -0.000000347 -0.000000886 47 1 0.000002843 -0.000001886 -0.000001902 48 1 0.000002719 -0.000000842 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000035 Search for a local minimum. Step number 230 out of a maximum of 270 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 230 DE= -1.23D-11 DEPred=-8.61D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.39976809D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001744 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.831874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486241 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085113 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715612 12.471320 4.466378 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815388 4.272244 11.916710 10 6 0 3.051866 11.684258 5.520921 11 6 0 1.469578 12.101878 4.227244 12 6 0 -0.145203 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017361 4.743806 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421201 10.051807 22 6 0 0.857891 5.858325 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253852 5.357340 8.966504 25 6 0 1.297099 5.919476 8.134987 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143915 32 1 0 4.021026 11.717448 5.999917 33 1 0 0.817819 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985813 6.855591 10.483150 38 1 0 0.698104 5.838304 11.965387 39 1 0 3.166917 4.942183 8.552161 40 1 0 1.457200 5.942106 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533514 10.963855 -0.886771 43 1 0 -1.539961 11.550722 0.427230 44 1 0 -0.972771 11.058206 4.869080 45 1 0 -0.281768 10.076404 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270156 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866807 5.493766 2.823403 0.000000 6 N 5.907173 5.167368 6.061645 3.048718 1.349074 7 N 7.601611 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344012 9 N 9.345495 12.620232 13.034814 8.925615 10.063301 10 C 7.189295 5.813297 5.928080 3.984776 2.080283 11 C 6.561153 3.982412 5.028210 3.741040 1.345160 12 C 4.052708 3.007086 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649726 2.944306 5.024139 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758311 4.030754 5.284958 19 C 8.184974 11.505576 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429882 4.688938 5.977463 21 C 4.701046 8.665379 10.768243 6.001733 6.949255 22 C 6.075625 9.886392 11.546420 6.880408 7.851010 23 C 6.760274 10.151404 11.120801 6.682555 7.904204 24 C 6.290455 9.249929 9.830218 5.534747 7.064534 25 C 4.973135 7.935799 8.914514 4.405273 6.053732 26 C 5.253766 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636492 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980752 6.887601 6.546458 4.704042 3.122217 33 H 6.737329 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221678 35 H 2.857636 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787056 37 H 4.427397 8.674030 11.298864 6.505030 7.192856 38 H 6.777671 10.747573 12.586824 7.899431 8.690935 39 H 7.115921 9.693856 9.668464 5.729886 7.404571 40 H 4.910862 7.321493 7.922385 3.570881 5.580715 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374236 44 H 4.113811 2.312376 6.121513 3.364315 2.072954 45 H 3.469330 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600253 5.139530 47 H 3.519094 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063870 11.132915 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203699 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270290 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133337 10.263322 6.471872 1.163200 8.976753 20 C 5.554458 7.784805 2.454832 5.389838 6.772981 21 C 6.440162 8.698797 3.724344 4.831487 7.622091 22 C 7.152804 9.406113 4.867707 3.508833 8.222315 23 C 7.085740 9.284321 5.075384 2.592364 8.052061 24 C 6.288154 8.430485 4.238761 3.509921 7.248363 25 C 5.472107 7.641828 2.858099 4.832864 6.568505 26 C 3.967344 4.235141 4.396091 11.257936 4.550651 27 C 4.298813 4.257277 5.160077 11.410080 4.602550 28 C 5.365833 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113399 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857163 4.749571 5.331944 12.486022 5.343220 32 H 2.100370 2.150389 6.316527 9.512192 1.081578 33 H 3.231202 2.149868 6.099335 12.167841 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843273 8.883934 3.348751 7.721525 8.153148 37 H 6.802017 9.024328 4.065725 5.637402 8.015148 38 H 7.972958 10.212853 5.828342 3.488893 9.013685 39 H 6.562224 8.578182 4.881148 3.491350 7.393053 40 H 5.092069 7.138180 2.510729 5.649224 6.155604 41 H 4.081898 4.318742 4.905996 10.595725 4.391004 42 H 7.004640 5.974128 8.264397 14.814773 6.922397 43 H 6.641731 5.939033 7.426100 14.617255 6.859183 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583037 6.568125 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264086 8.881979 8.853050 8.890329 9.230020 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284084 6.321266 6.463232 6.130109 6.765053 22 C 9.153073 7.397259 7.524137 7.324430 7.873302 23 C 9.153328 7.595891 7.556899 7.515573 7.904610 24 C 8.280366 6.770116 6.534338 6.570256 6.832692 25 C 7.315894 5.579831 5.285408 5.210332 5.525040 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953358 5.698309 37 H 8.525775 6.466323 6.754316 6.299347 7.053581 38 H 9.985308 8.252238 8.484248 8.258640 8.859305 39 H 8.535051 7.239682 6.881944 7.045992 7.166443 40 H 6.780937 5.113694 4.579134 4.582306 4.737389 41 H 3.848324 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878648 5.049175 4.694441 5.099553 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513292 6.828555 6.574302 11.409050 7.713494 32 H 6.746701 7.906519 7.008223 8.765020 7.076466 33 H 5.678327 7.567052 7.153446 11.179732 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584665 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112932 6.240174 9.655016 6.844924 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083684 4.955439 9.800544 6.064516 45 H 2.555790 3.869164 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001903 8.952579 7.852902 6.652477 27 C 8.630684 9.525116 9.274492 8.063492 6.994386 28 C 10.016993 10.909604 10.633865 9.402269 8.360062 29 C 10.782028 11.775746 11.626900 10.449279 9.323764 30 C 10.267617 11.364508 11.379548 10.294631 9.076255 31 C 8.911627 10.035006 10.112537 9.078760 7.825611 32 H 7.833497 8.262560 7.985592 7.237024 6.752391 33 H 9.006949 9.962065 10.018097 9.125011 8.078414 34 H 5.034720 5.924454 5.771272 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151402 36 H 2.939961 4.261351 5.278645 5.289685 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575010 7.312904 6.347455 42 H 11.860701 12.842023 12.663807 11.466456 10.364408 43 H 11.002208 12.151963 12.249967 11.210272 9.958381 44 H 7.010193 8.165105 8.485537 7.726568 6.498077 45 H 5.332105 6.430302 6.739189 6.041063 4.859685 46 H 6.416948 7.395893 7.258203 6.091587 4.864242 47 H 6.812167 7.961311 8.093341 7.110858 5.799153 48 H 7.819359 8.911868 8.890887 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208424 6.996529 7.068754 33 H 3.021510 3.488302 3.856526 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273032 9.075977 10.449151 11.099932 10.460596 38 H 9.977494 10.544080 11.929468 12.766786 12.311237 39 H 8.079411 8.103774 9.386942 10.526612 10.514694 40 H 5.843033 6.072487 7.416207 8.426699 8.268099 41 H 2.146980 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492807 5.178802 5.218628 37 H 9.080970 8.294906 9.184182 5.563713 6.814668 38 H 10.967074 9.010714 10.799626 6.946763 8.936831 39 H 9.377405 7.290245 9.403204 4.963138 8.061234 40 H 7.075563 6.407548 7.500483 2.706061 5.604040 41 H 3.371138 5.065893 4.067396 3.174847 4.530689 42 H 3.392059 7.756102 4.611529 6.933902 6.070355 43 H 2.137623 7.874466 3.951331 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149642 2.621643 3.063677 47 H 4.435082 8.525005 6.747798 3.870363 2.518517 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735946 9.997402 7.251278 5.383593 42 H 11.086561 12.184469 13.837497 11.501686 9.447784 43 H 9.711805 11.111834 13.067888 11.482247 9.190492 44 H 5.969976 7.012840 8.966424 8.252747 6.073708 45 H 4.768279 5.425323 7.242684 6.626244 4.572185 46 H 5.815617 6.862952 8.427186 6.311199 3.969917 47 H 5.433509 7.012984 8.901669 7.516330 5.117781 48 H 6.732510 8.112565 9.909020 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947874754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403931936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000021 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2771 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000190 -0.000003169 -0.000002051 2 9 -0.000000417 -0.000001547 -0.000000872 3 9 0.000002243 0.000002959 0.000001411 4 8 0.000000668 0.000000792 0.000000370 5 7 -0.000002068 0.000000759 0.000000900 6 7 -0.000002260 0.000001368 0.000001452 7 7 -0.000002893 0.000002221 0.000002094 8 7 0.000000452 -0.000000972 -0.000000680 9 7 0.000000005 0.000001727 0.000001112 10 6 -0.000002828 0.000002414 0.000002285 11 6 -0.000002370 0.000001307 0.000001438 12 6 -0.000001517 -0.000000408 0.000000099 13 6 0.000000259 -0.000000079 -0.000000110 14 6 0.000000742 -0.000001327 -0.000000999 15 6 0.000002428 -0.000001054 -0.000001251 16 6 0.000000311 -0.000001611 -0.000001243 17 6 -0.000000422 -0.000002736 -0.000001695 18 6 -0.000000038 -0.000001527 -0.000001007 19 6 0.000000035 0.000001125 0.000000784 20 6 -0.000000040 -0.000000864 -0.000000510 21 6 -0.000000776 -0.000001293 -0.000000674 22 6 -0.000000741 -0.000000669 -0.000000254 23 6 -0.000000095 0.000000535 0.000000300 24 6 0.000000750 0.000000951 0.000000431 25 6 0.000000759 0.000000251 0.000000045 26 6 0.000000504 0.000000353 0.000000091 27 6 0.000001301 0.000001458 0.000000623 28 6 0.000001621 0.000001815 0.000000860 29 6 0.000001216 0.000001154 0.000000440 30 6 0.000000557 -0.000000012 -0.000000161 31 6 0.000000150 -0.000000383 -0.000000234 32 1 -0.000003094 0.000003105 0.000002748 33 1 -0.000002303 0.000000810 0.000001095 34 1 0.000000573 0.000000460 0.000000226 35 1 0.000000370 -0.000001958 -0.000001396 36 1 -0.000000745 -0.000003410 -0.000002047 37 1 -0.000001425 -0.000002156 -0.000001097 38 1 -0.000001376 -0.000001008 -0.000000349 39 1 0.000001349 0.000001829 0.000000892 40 1 0.000001328 0.000000657 0.000000087 41 1 0.000001540 0.000002035 0.000000967 42 1 0.000001502 0.000001470 0.000000613 43 1 0.000000242 -0.000000606 -0.000000454 44 1 -0.000001885 -0.000001003 -0.000000273 45 1 -0.000001776 -0.000000684 -0.000000009 46 1 0.000002803 -0.000000355 -0.000000896 47 1 0.000002828 -0.000001890 -0.000001906 48 1 0.000002720 -0.000000834 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000023 Search for a local minimum. Step number 231 out of a maximum of 270 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 231 DE= -2.64D-11 DEPred=-7.83D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.53583095D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000917 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 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-0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00000 0.00000 2.58211 D16 0.53274 0.00000 0.00000 0.00000 0.00000 0.53274 D17 1.47100 0.00000 0.00000 0.00000 0.00000 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.03157 D103 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 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=-2.372529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702271 2 9 0 -2.021072 10.794849 2.824871 3 9 0 2.456001 9.486249 0.047734 4 8 0 1.048790 8.394539 4.499217 5 7 0 1.085111 11.153079 5.099840 6 7 0 2.101564 10.866821 5.939412 7 7 0 2.715606 12.471325 4.466381 8 7 0 -0.528667 7.361637 6.475025 9 7 0 3.815387 4.272244 11.916709 10 6 0 3.051862 11.684261 5.520921 11 6 0 1.469573 12.101881 4.227247 12 6 0 -0.145205 10.402452 5.142133 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374616 7.097054 3.444432 16 6 0 -1.518756 7.871975 5.797057 17 6 0 -2.201515 7.295686 8.059296 18 6 0 -0.887686 7.036533 7.763088 19 6 0 3.017360 4.743806 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089395 6.421217 10.051807 22 6 0 0.857898 5.858341 10.892275 23 6 0 2.035992 5.322359 10.351026 24 6 0 2.253844 5.357323 8.966502 25 6 0 1.297092 5.919460 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028193 28 6 0 1.343972 9.807273 0.734076 29 6 0 0.385401 10.606023 0.126389 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449181 2.143917 32 1 0 4.021023 11.717451 5.999917 33 1 0 0.817812 12.487732 3.456411 34 1 0 0.858016 7.949087 5.349003 35 1 0 -2.243731 8.952913 4.122442 36 1 0 -2.739549 7.102788 8.976852 37 1 0 -0.985799 6.855620 10.483151 38 1 0 0.698118 5.838333 11.965389 39 1 0 3.166903 4.942154 8.552158 40 1 0 1.457186 5.942078 7.062405 41 1 0 1.969914 8.712421 2.474865 42 1 0 0.533516 10.963861 -0.886768 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972773 11.058202 4.869080 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494570 6.482808 3.647959 47 1 0 -2.270153 6.489643 3.598490 48 1 0 -1.344987 7.410123 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411578 3.866806 5.493764 2.823404 0.000000 6 N 5.907172 5.167366 6.061639 3.048717 1.349074 7 N 7.601609 5.285948 5.338775 4.404491 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344012 9 N 9.345494 12.620228 13.034813 8.925613 10.063300 10 C 7.189294 5.813296 5.928076 3.984777 2.080283 11 C 6.561150 3.982411 5.028210 3.741044 1.345160 12 C 4.052706 3.007084 5.792978 2.422948 1.441841 13 C 4.016826 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744769 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198738 7.173513 2.923996 4.246395 17 C 1.715255 6.298881 9.522402 4.944301 5.868540 18 C 2.542001 6.308367 8.758312 4.030753 5.284956 19 C 8.184973 11.505573 12.144593 7.892482 9.066156 20 C 3.980358 7.582251 9.429883 4.688936 5.977462 21 C 4.701046 8.665371 10.768238 6.001727 6.949242 22 C 6.075625 9.886384 11.546416 6.880401 7.850998 23 C 6.760273 10.151400 11.120801 6.682554 7.904203 24 C 6.290454 9.249931 9.830224 5.534751 7.064545 25 C 4.973134 7.935801 8.914520 4.405278 6.053743 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574697 28 C 7.601942 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923782 2.347130 3.613629 4.795718 4.636489 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980751 6.887600 6.546453 4.704043 3.122217 33 H 6.737325 3.365109 4.828214 4.230252 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210713 10.602064 6.005775 6.787053 37 H 4.427398 8.674017 11.298854 6.505020 7.192833 38 H 6.777672 10.747563 12.586816 7.899422 8.690917 39 H 7.115920 9.693861 9.668475 5.729894 7.404589 40 H 4.910860 7.321500 7.922398 3.570894 5.580737 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885289 4.508963 2.598573 5.989638 6.014943 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113809 2.312374 6.121511 3.364315 2.072954 45 H 3.469327 3.842015 6.736499 2.721302 2.045092 46 H 4.222536 4.647729 5.539688 2.600253 5.139531 47 H 3.519097 4.381247 6.627522 3.931325 5.937969 48 H 4.645656 3.477943 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063870 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465220 13 C 3.270288 4.339883 2.937315 9.935287 4.233389 14 C 4.596665 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830599 3.157551 10.329336 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980251 7.992143 2.304925 7.760409 7.300747 18 C 5.189655 7.306774 1.376115 6.856585 6.492205 19 C 8.133337 10.263323 6.471872 1.163200 8.976754 20 C 5.554458 7.784805 2.454832 5.389838 6.772981 21 C 6.440148 8.698783 3.724342 4.831487 7.622077 22 C 7.152792 9.406101 4.867706 3.508833 8.222303 23 C 7.085740 9.284322 5.075383 2.592364 8.052062 24 C 6.288166 8.430500 4.238761 3.509920 7.248379 25 C 5.472121 7.641843 2.858100 4.832864 6.568522 26 C 3.967341 4.235142 4.396091 11.257935 4.550649 27 C 4.298808 4.257277 5.160078 11.410079 4.602547 28 C 5.365828 4.786299 6.515091 12.719895 5.417920 29 C 6.066669 5.267328 7.187959 13.816412 6.113395 30 C 5.836933 5.245076 6.664132 13.699682 6.073657 31 C 4.857160 4.749570 5.331943 12.486020 5.343217 32 H 2.100370 2.150389 6.316528 9.512194 1.081578 33 H 3.231201 2.149868 6.099335 12.167841 3.146228 34 H 3.226170 4.967927 1.880402 8.087026 4.335210 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843271 8.883931 3.348751 7.721524 8.153146 37 H 6.801993 9.024303 4.065722 5.637403 8.015123 38 H 7.972939 10.212833 5.828340 3.488893 9.013664 39 H 6.562246 8.578208 4.881149 3.491349 7.393080 40 H 5.092095 7.138209 2.510732 5.649224 6.155634 41 H 4.081893 4.318744 4.905997 10.595724 4.391002 42 H 7.004635 5.974125 8.264396 14.814772 6.922393 43 H 6.641728 5.939030 7.426099 14.617253 6.859179 44 H 3.260949 3.970292 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843784 2.960710 9.583035 6.568126 47 H 6.614493 7.835276 3.473845 10.542459 7.681383 48 H 6.030953 6.810603 4.158687 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731833 4.781985 3.914749 4.692567 18 C 6.611852 4.330138 4.227555 3.662337 4.346442 19 C 10.264086 8.881978 8.853048 8.890328 9.230019 20 C 7.309187 5.297182 5.226716 4.916640 5.465132 21 C 8.284071 6.321254 6.463225 6.130107 6.765055 22 C 9.153061 7.397249 7.524131 7.324428 7.873303 23 C 9.153328 7.595889 7.556897 7.515572 7.904609 24 C 8.280379 6.770122 6.534341 6.570257 6.832689 25 C 7.315907 5.579839 5.285412 5.210333 5.525037 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181297 4.690719 3.804158 4.784549 4.699152 29 C 4.497784 5.047838 4.346676 5.135767 5.140032 30 C 4.211041 4.366356 3.844355 4.425841 4.668440 31 C 3.562087 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803422 5.819475 34 H 4.344886 2.658617 1.921397 2.477939 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078760 5.685373 5.840862 4.953359 5.698311 37 H 8.525751 6.466304 6.754305 6.299342 7.053583 38 H 9.985290 8.252224 8.484239 8.258637 8.859306 39 H 8.535073 7.239695 6.881951 7.045993 7.166440 40 H 6.780962 5.113711 4.579145 4.582308 4.737383 41 H 3.848327 3.800558 2.722160 3.875283 3.838665 42 H 5.322071 6.092904 5.430977 6.189673 6.111665 43 H 4.878646 5.049173 4.694440 5.099552 5.382006 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712569 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425981 7.312501 28 C 6.129794 8.516888 7.878090 11.758720 8.697226 29 C 6.577029 8.976719 8.525326 12.815135 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045846 31 C 4.513290 6.828553 6.574299 11.409048 7.713492 32 H 6.746702 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567048 7.153444 11.179732 8.001359 34 H 2.419864 4.139245 3.115772 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048281 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544644 9.826012 44 H 3.363225 5.083681 4.955436 9.800542 6.064514 45 H 2.555790 3.869161 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170783 8.520715 5.052546 47 H 2.703542 4.533564 4.422011 9.434064 5.597926 48 H 3.435153 5.727330 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952578 7.852905 6.652481 27 C 8.630678 9.525111 9.274491 8.063497 6.994392 28 C 10.016987 10.909598 10.633864 9.402274 8.360068 29 C 10.782021 11.775740 11.626899 10.449284 9.323769 30 C 10.267609 11.364501 11.379546 10.294634 9.076260 31 C 8.911620 10.034999 10.112535 9.078763 7.825615 32 H 7.833483 8.262548 7.985594 7.237042 6.752409 33 H 9.006936 9.962053 10.018096 9.125022 8.078426 34 H 5.034714 5.924448 5.771270 4.663890 3.474747 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575010 7.312909 6.347462 42 H 11.860694 12.842017 12.663806 11.466461 10.364413 43 H 11.002200 12.151956 12.249964 11.210275 9.958385 44 H 7.010183 8.165096 8.485535 7.726574 6.498084 45 H 5.332093 6.430292 6.739187 6.041070 4.859694 46 H 6.416949 7.395894 7.258202 6.091584 4.864238 47 H 6.812173 7.961316 8.093342 7.110854 5.799149 48 H 7.819360 8.911868 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426510 6.208419 6.996525 7.068750 33 H 3.021513 3.488306 3.856529 3.849268 3.420097 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273020 9.075966 10.449141 11.099920 10.460583 38 H 9.977485 10.544072 11.929459 12.766777 12.311227 39 H 8.079419 8.103783 9.386951 10.526621 10.514702 40 H 5.843044 6.072499 7.416219 8.426710 8.268109 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972484 4.902080 4.954010 4.025623 45 H 3.453067 4.465901 5.684473 6.107763 5.412154 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962749 4.917603 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709913 8.492803 5.178801 5.218629 37 H 9.080958 8.294881 9.184158 5.563703 6.814664 38 H 10.967064 9.010693 10.799608 6.946755 8.936828 39 H 9.377413 7.290275 9.403223 4.963145 8.061236 40 H 7.075572 6.407580 7.500505 2.706074 5.604043 41 H 3.371138 5.065890 4.067400 3.174849 4.530689 42 H 3.392059 7.756097 4.611531 6.933902 6.070354 43 H 2.137623 7.874462 3.951330 6.553312 4.571485 44 H 2.793324 5.162500 2.691725 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053243 46 H 4.261333 7.302313 6.149647 2.621643 3.063677 47 H 4.435081 8.525006 6.747799 3.870363 2.518516 48 H 3.081859 7.766873 5.619702 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735936 9.997394 7.251288 5.383606 42 H 11.086561 12.184458 13.837488 11.501696 9.447795 43 H 9.711803 11.111821 13.067878 11.482254 9.190500 44 H 5.969974 7.012821 8.966410 8.252759 6.073722 45 H 4.768276 5.425303 7.242670 6.626257 4.572203 46 H 5.815617 6.862954 8.427187 6.311194 3.969909 47 H 5.433512 7.012992 8.901676 7.516324 5.117772 48 H 6.732511 8.112566 9.909020 8.020439 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460309 5.950427 4.504918 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759627 4.397999 47 H 4.917463 6.927967 6.017024 4.916231 4.842945 48 H 3.562377 5.190805 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949436486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405493564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000011 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3503 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3119 1496. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000123 -0.000003178 -0.000002010 2 9 -0.000000416 -0.000001519 -0.000000943 3 9 0.000002232 0.000002956 0.000001424 4 8 0.000000700 0.000000843 0.000000326 5 7 -0.000002209 0.000000808 0.000000811 6 7 -0.000002164 0.000001388 0.000001735 7 7 -0.000003072 0.000002178 0.000002203 8 7 0.000000574 -0.000001001 -0.000000747 9 7 0.000000074 0.000001669 0.000001180 10 6 -0.000002759 0.000002396 0.000002075 11 6 -0.000002209 0.000001364 0.000001313 12 6 -0.000001505 -0.000000399 0.000000104 13 6 0.000000158 -0.000000136 -0.000000059 14 6 0.000000824 -0.000001299 -0.000000993 15 6 0.000002369 -0.000001099 -0.000001282 16 6 0.000000121 -0.000001589 -0.000001302 17 6 -0.000000364 -0.000002736 -0.000001775 18 6 -0.000000146 -0.000001580 -0.000000738 19 6 -0.000000220 0.000001302 0.000000558 20 6 -0.000000060 -0.000000799 -0.000000637 21 6 -0.000000747 -0.000001360 -0.000000597 22 6 -0.000000673 -0.000000720 -0.000000297 23 6 0.000000033 0.000000456 0.000000367 24 6 0.000000760 0.000000952 0.000000612 25 6 0.000000813 0.000000273 0.000000059 26 6 0.000000609 0.000000305 0.000000040 27 6 0.000001305 0.000001430 0.000000646 28 6 0.000001611 0.000001838 0.000000812 29 6 0.000001237 0.000001129 0.000000454 30 6 0.000000547 -0.000000013 -0.000000134 31 6 0.000000053 -0.000000318 -0.000000280 32 1 -0.000003113 0.000003082 0.000002769 33 1 -0.000002297 0.000000800 0.000001123 34 1 0.000000527 0.000000489 0.000000191 35 1 0.000000411 -0.000001969 -0.000001383 36 1 -0.000000770 -0.000003388 -0.000002062 37 1 -0.000001447 -0.000002188 -0.000001098 38 1 -0.000001401 -0.000001023 -0.000000390 39 1 0.000001327 0.000001872 0.000000881 40 1 0.000001341 0.000000667 0.000000076 41 1 0.000001539 0.000002031 0.000000986 42 1 0.000001503 0.000001468 0.000000612 43 1 0.000000243 -0.000000605 -0.000000450 44 1 -0.000001863 -0.000001017 -0.000000220 45 1 -0.000001751 -0.000000696 0.000000011 46 1 0.000002832 -0.000000354 -0.000000883 47 1 0.000002843 -0.000001879 -0.000001900 48 1 0.000002721 -0.000000830 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000048 Search for a local minimum. Step number 232 out of a maximum of 270 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 232 DE= 2.32D-11 DEPred=-2.37D-12 R=-9.78D+00 Trust test=-9.78D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.07665376D-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= 2.67625263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001852 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.737172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980908 6.702274 2 9 0 -2.021069 10.794857 2.824872 3 9 0 2.455993 9.486234 0.047728 4 8 0 1.048790 8.394541 4.499218 5 7 0 1.085116 11.153082 5.099836 6 7 0 2.101570 10.866827 5.939409 7 7 0 2.715614 12.471320 4.466368 8 7 0 -0.528667 7.361643 6.475030 9 7 0 3.815385 4.272239 11.916711 10 6 0 3.051870 11.684261 5.520912 11 6 0 1.469580 12.101878 4.227237 12 6 0 -0.145200 10.402457 5.142133 13 6 0 -0.085431 9.167048 4.200852 14 6 0 -1.387756 8.319441 4.369450 15 6 0 -1.374619 7.097059 3.444437 16 6 0 -1.518756 7.871982 5.797062 17 6 0 -2.201516 7.295687 8.059298 18 6 0 -0.887686 7.036534 7.763091 19 6 0 3.017358 4.743803 11.213990 20 6 0 0.112753 6.453840 8.663791 21 6 0 -0.089412 6.421183 10.051807 22 6 0 0.857881 5.858307 10.892274 23 6 0 2.035992 5.322357 10.351028 24 6 0 2.253859 5.357355 8.966508 25 6 0 1.297106 5.919491 8.134991 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199047 9.328119 2.028190 28 6 0 1.343967 9.807263 0.734072 29 6 0 0.385397 10.606015 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900401 10.449183 2.143916 32 1 0 4.021031 11.717452 5.999907 33 1 0 0.817819 12.487727 3.456400 34 1 0 0.858016 7.949091 5.349004 35 1 0 -2.243730 8.952920 4.122447 36 1 0 -2.739552 7.102788 8.976853 37 1 0 -0.985828 6.855560 10.483150 38 1 0 0.698088 5.838272 11.965385 39 1 0 3.166930 4.942211 8.552166 40 1 0 1.457213 5.942134 7.062414 41 1 0 1.969909 8.712414 2.474863 42 1 0 0.533510 10.963850 -0.886773 43 1 0 -1.539961 11.550722 0.427231 44 1 0 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6.298886 9.522401 4.944304 5.868549 18 C 2.542001 6.308371 8.758313 4.030756 5.284964 19 C 8.184974 11.505577 12.144595 7.892485 9.066162 20 C 3.980358 7.582255 9.429884 4.688939 5.977469 21 C 4.701046 8.665386 10.768250 6.001741 6.949273 22 C 6.075625 9.886397 11.546427 6.880414 7.851026 23 C 6.760274 10.151405 11.120803 6.682557 7.904210 24 C 6.290456 9.249925 9.830215 5.534742 7.064529 25 C 4.973136 7.935794 8.914509 4.405267 6.053724 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591257 1.356130 4.072672 3.683523 3.629768 32 H 7.980758 6.887598 6.546458 4.704043 3.122217 33 H 6.737331 3.365104 4.828210 4.230247 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221680 35 H 2.857637 2.264069 6.243008 3.360719 4.108189 36 H 2.451636 7.210717 10.602064 6.005778 6.787063 37 H 4.427397 8.674041 11.298876 6.505042 7.192883 38 H 6.777671 10.747582 12.586834 7.899440 8.690958 39 H 7.115922 9.693848 9.668455 5.729877 7.404556 40 H 4.910864 7.321484 7.922374 3.570866 5.580694 41 H 6.562426 4.515194 2.593464 2.246668 3.691911 42 H 8.885289 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374234 44 H 4.113812 2.312376 6.121516 3.364315 2.072954 45 H 3.469335 3.842018 6.736501 2.721300 2.045092 46 H 4.222533 4.647730 5.539680 2.600252 5.139530 47 H 3.519090 4.381250 6.627516 3.931325 5.937969 48 H 4.645652 3.477944 4.927404 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414901 6.377216 0.000000 9 N 9.063878 11.132925 7.617552 0.000000 10 C 1.321517 1.358158 5.693471 9.819739 0.000000 11 C 2.203700 1.321466 5.613857 11.222034 2.086058 12 C 2.428840 3.594595 3.342186 9.957947 3.465220 13 C 3.270291 4.339881 2.937317 9.935290 4.233388 14 C 4.596666 5.838248 2.467565 10.020662 5.688423 15 C 5.702624 6.830595 3.157552 10.329336 6.704325 16 C 4.700651 6.391756 1.303979 8.880389 5.958217 17 C 5.980261 7.992152 2.304925 7.760410 7.300757 18 C 5.189664 7.306781 1.376115 6.856586 6.492213 19 C 8.133345 10.263332 6.471872 1.163200 8.976764 20 C 5.554467 7.784813 2.454832 5.389838 6.772990 21 C 6.440184 8.698819 3.724345 4.831487 7.622116 22 C 7.152825 9.406135 4.867708 3.508833 8.222339 23 C 7.085749 9.284330 5.075384 2.592364 8.052071 24 C 6.288148 8.430479 4.238760 3.509920 7.248358 25 C 5.472099 7.641820 2.858097 4.832864 6.568499 26 C 3.967344 4.235139 4.396092 11.257938 4.550650 27 C 4.298814 4.257276 5.160078 11.410082 4.602550 28 C 5.365833 4.786298 6.515091 12.719898 5.417923 29 C 6.066673 5.267326 7.187959 13.816415 6.113396 30 C 5.836935 5.245074 6.664133 13.699685 6.073657 31 C 4.857162 4.749567 5.331944 12.486024 5.343217 32 H 2.100370 2.150389 6.316531 9.512206 1.081578 33 H 3.231202 2.149867 6.099335 12.167847 3.146228 34 H 3.226173 4.967925 1.880404 8.087029 4.335210 35 H 5.083898 6.090362 3.317868 10.925759 6.120401 36 H 6.843282 8.883943 3.348751 7.721527 8.153158 37 H 6.802049 9.024361 4.065728 5.637401 8.015183 38 H 7.972987 10.212884 5.828344 3.488892 9.013718 39 H 6.562208 8.578165 4.881146 3.491349 7.393036 40 H 5.092047 7.138158 2.510726 5.649223 6.155582 41 H 4.081900 4.318743 4.905996 10.595727 4.391005 42 H 7.004640 5.974124 8.264397 14.814775 6.922395 43 H 6.641729 5.939028 7.426100 14.617257 6.859179 44 H 3.260948 3.970294 4.054736 10.892422 4.124869 45 H 2.521960 4.199697 2.742489 9.135010 3.758380 46 H 5.586615 6.843779 2.960712 9.583036 6.568125 47 H 6.614495 7.835273 3.473844 10.542456 7.681383 48 H 6.030956 6.810600 4.158689 11.273443 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742512 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159686 4.731840 4.781988 3.914749 4.692564 18 C 6.611858 4.330143 4.227558 3.662338 4.346440 19 C 10.264093 8.881981 8.853051 8.890329 9.230019 20 C 7.309194 5.297187 5.226719 4.916641 5.465132 21 C 8.284103 6.321278 6.463239 6.130112 6.765051 22 C 9.153091 7.397269 7.524143 7.324432 7.873300 23 C 9.153335 7.595894 7.556901 7.515573 7.904609 24 C 8.280361 6.770109 6.534333 6.570255 6.832693 25 C 7.315886 5.579823 5.285403 5.210330 5.525041 26 C 3.187440 2.502643 1.520225 2.534737 3.002054 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181296 4.690722 3.804158 4.784547 4.699148 29 C 4.497783 5.047841 4.346676 5.135766 5.140029 30 C 4.211038 4.366358 3.844356 4.425840 4.668438 31 C 3.562084 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549272 33 H 1.080676 2.849115 3.520934 4.803419 5.819470 34 H 4.344884 2.658617 1.921397 2.477938 3.055813 35 H 4.869865 2.746769 2.170311 1.093160 2.158535 36 H 8.078771 5.685380 5.840865 4.953358 5.698307 37 H 8.525803 6.466343 6.754329 6.299351 7.053578 38 H 9.985334 8.252254 8.484257 8.258643 8.859302 39 H 8.535036 7.239670 6.881935 7.045989 7.166445 40 H 6.780916 5.113676 4.579122 4.582302 4.737392 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322070 6.092907 5.430977 6.189672 6.111661 43 H 4.878643 5.049175 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814727 4.228687 45 H 3.310802 1.091173 2.181881 2.751039 4.186153 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773334 4.712570 3.507752 2.172817 1.093009 48 H 5.769069 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717065 3.032464 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451318 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717761 1.402801 26 C 3.850558 6.217606 5.716914 10.206271 6.707144 27 C 4.869413 7.215876 6.518812 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697228 29 C 6.577029 8.976720 8.525328 12.815137 9.497483 30 C 5.864281 8.200383 7.933937 12.645336 9.045848 31 C 4.513291 6.828556 6.574303 11.409051 7.713495 32 H 6.746705 7.906529 7.008232 8.765033 7.076477 33 H 5.678326 7.567056 7.153450 11.179738 8.001364 34 H 2.419864 4.139247 3.115775 7.023866 3.712008 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941902 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672353 3.409116 39 H 6.174934 5.882345 4.631279 2.673396 3.409616 40 H 3.765875 4.026435 2.680898 4.594087 2.152632 41 H 4.890206 7.112933 6.240175 9.655018 6.844926 42 H 7.644939 10.048282 9.605402 13.830653 10.570264 43 H 6.509121 8.763072 8.638182 13.544648 9.826016 44 H 3.363225 5.083685 4.955439 9.800545 6.064517 45 H 2.555792 3.869169 3.483061 8.044732 4.413094 46 H 2.756332 4.799406 4.170783 8.520716 5.052546 47 H 2.703540 4.533557 4.422007 9.434061 5.597922 48 H 3.435153 5.727327 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401994 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969655 9.001910 8.952581 7.852898 6.652472 27 C 8.630691 9.525123 9.274494 8.063488 6.994381 28 C 10.017001 10.909611 10.633867 9.402265 8.360057 29 C 10.782035 11.775752 11.626901 10.449275 9.323759 30 C 10.267623 11.364514 11.379549 10.294627 9.076251 31 C 8.911634 10.035012 10.112538 9.078757 7.825606 32 H 7.833524 8.262588 7.985604 7.237020 6.752385 33 H 9.006965 9.962080 10.018102 9.125004 8.078406 34 H 5.034727 5.924459 5.771274 4.663883 3.474737 35 H 6.797654 8.063944 8.384046 7.524714 6.151400 36 H 2.939959 4.261350 5.278647 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150663 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179280 8.957418 8.575012 7.312900 6.347451 42 H 11.860708 12.842030 12.663809 11.466452 10.364403 43 H 11.002215 12.151970 12.249968 11.210268 9.958377 44 H 7.010203 8.165114 8.485538 7.726561 6.498068 45 H 5.332117 6.430313 6.739190 6.041055 4.859676 46 H 6.416945 7.395891 7.258203 6.091589 4.864244 47 H 6.812161 7.961305 8.093339 7.110860 5.799156 48 H 7.819358 8.911867 8.890887 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382827 2.727070 2.397563 1.386443 32 H 5.518656 5.426513 6.208423 6.996527 7.068751 33 H 3.021508 3.488301 3.856525 3.849263 3.420092 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047147 5.008249 5.060982 4.100760 36 H 7.271936 8.291475 9.588156 10.018417 9.197712 37 H 8.273044 9.075989 10.449163 11.099944 10.460607 38 H 9.977503 10.544090 11.929478 12.766796 12.311246 39 H 8.079403 8.103765 9.386933 10.526604 10.514686 40 H 5.843022 6.072475 7.416196 8.426688 8.268089 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735656 3.972488 4.902085 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107765 5.412156 46 H 3.330316 3.686160 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680967 6.004332 5.435865 48 H 2.665376 3.207375 3.967856 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971626 4.162129 0.000000 34 H 4.428891 4.962750 4.917600 0.000000 35 H 2.820978 7.100333 4.723512 3.483237 0.000000 36 H 7.827506 8.709926 8.492812 5.178803 5.218628 37 H 9.080982 8.294944 9.184207 5.563724 6.814674 38 H 10.967083 9.010751 10.799649 6.946771 8.936834 39 H 9.377398 7.290227 9.403189 4.963130 8.061231 40 H 7.075553 6.407526 7.500463 2.706046 5.604036 41 H 3.371138 5.065895 4.067396 3.174848 4.530688 42 H 3.392059 7.756099 4.611527 6.933902 6.070353 43 H 2.137623 7.874462 3.951326 6.553311 4.571486 44 H 2.793327 5.162500 2.691729 3.639877 2.570027 45 H 4.094748 4.608419 3.796235 2.550675 3.053244 46 H 4.261331 7.302313 6.149640 2.621643 3.063677 47 H 4.435081 8.525006 6.747794 3.870362 2.518517 48 H 3.081858 7.766875 5.619695 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306759 0.000000 40 H 4.756578 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735957 9.997411 7.251269 5.383580 42 H 11.086561 12.184481 13.837507 11.501678 9.447774 43 H 9.711805 11.111845 13.067898 11.482239 9.190482 44 H 5.969978 7.012857 8.966438 8.252734 6.073691 45 H 4.768285 5.425345 7.242700 6.626230 4.572166 46 H 5.815614 6.862949 8.427182 6.311202 3.969922 47 H 5.433504 7.012975 8.901661 7.516335 5.117789 48 H 6.732507 8.112564 9.909018 8.020444 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950433 4.504922 0.000000 45 H 4.540651 7.163326 6.065255 1.773537 0.000000 46 H 3.524338 6.457590 6.095051 4.759626 4.397999 47 H 4.917459 6.927964 6.017024 4.916231 4.842946 48 H 3.562374 5.190801 4.589623 4.422170 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737925 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946141740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402198943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000024 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2500 511. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000361 -0.000003141 -0.000002033 2 9 -0.000000526 -0.000001514 -0.000000828 3 9 0.000002256 0.000002962 0.000001396 4 8 0.000000579 0.000000809 0.000000405 5 7 -0.000001941 0.000000538 0.000001138 6 7 -0.000002516 0.000001538 0.000001118 7 7 -0.000002554 0.000002394 0.000002094 8 7 0.000000309 -0.000000915 -0.000000726 9 7 -0.000000090 0.000001785 0.000001027 10 6 -0.000002857 0.000002301 0.000002394 11 6 -0.000002646 0.000001118 0.000001567 12 6 -0.000001400 -0.000000339 0.000000144 13 6 0.000000258 -0.000000014 -0.000000172 14 6 0.000000744 -0.000001310 -0.000001037 15 6 0.000002454 -0.000001048 -0.000001244 16 6 0.000000665 -0.000001788 -0.000000987 17 6 -0.000000569 -0.000002733 -0.000001601 18 6 0.000000141 -0.000001441 -0.000001453 19 6 0.000000271 0.000000984 0.000000999 20 6 0.000000036 -0.000000927 -0.000000393 21 6 -0.000000882 -0.000001233 -0.000000744 22 6 -0.000000856 -0.000000608 -0.000000202 23 6 -0.000000059 0.000000518 0.000000291 24 6 0.000000741 0.000000966 0.000000273 25 6 0.000000696 0.000000287 -0.000000062 26 6 0.000000492 0.000000342 0.000000110 27 6 0.000001186 0.000001501 0.000000675 28 6 0.000001601 0.000001826 0.000000874 29 6 0.000001194 0.000001156 0.000000468 30 6 0.000000560 -0.000000018 -0.000000159 31 6 0.000000432 -0.000000504 -0.000000293 32 1 -0.000003054 0.000003129 0.000002742 33 1 -0.000002357 0.000000863 0.000000998 34 1 0.000000595 0.000000466 0.000000209 35 1 0.000000355 -0.000001978 -0.000001390 36 1 -0.000000767 -0.000003414 -0.000002007 37 1 -0.000001394 -0.000002154 -0.000001106 38 1 -0.000001369 -0.000001001 -0.000000275 39 1 0.000001378 0.000001799 0.000000889 40 1 0.000001306 0.000000643 0.000000171 41 1 0.000001540 0.000002039 0.000000959 42 1 0.000001502 0.000001472 0.000000609 43 1 0.000000239 -0.000000601 -0.000000465 44 1 -0.000001864 -0.000001011 -0.000000263 45 1 -0.000001766 -0.000000644 -0.000000106 46 1 0.000002767 -0.000000342 -0.000000906 47 1 0.000002814 -0.000001910 -0.000001915 48 1 0.000002717 -0.000000849 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000061 Search for a local minimum. Step number 233 out of a maximum of 270 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 233 DE= -7.73D-12 DEPred=-8.74D-12 R= 8.85D-01 Trust test= 8.85D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.17610939D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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-1.06305 D48 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 -0.00000 0.00000 -0.00000 -0.00000 2.33853 D64 -0.80428 -0.00000 0.00000 0.00000 0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00000 -0.00000 -1.81029 D66 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.113688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980901 6.702270 2 9 0 -2.021073 10.794849 2.824871 3 9 0 2.456001 9.486251 0.047734 4 8 0 1.048788 8.394538 4.499216 5 7 0 1.085111 11.153076 5.099842 6 7 0 2.101563 10.866817 5.939415 7 7 0 2.715609 12.471320 4.466387 8 7 0 -0.528668 7.361637 6.475024 9 7 0 3.815390 4.272251 11.916710 10 6 0 3.051863 11.684255 5.520927 11 6 0 1.469576 12.101878 4.227251 12 6 0 -0.145205 10.402451 5.142132 13 6 0 -0.085433 9.167044 4.200851 14 6 0 -1.387757 8.319434 4.369445 15 6 0 -1.374618 7.097054 3.444430 16 6 0 -1.518757 7.871974 5.797056 17 6 0 -2.201516 7.295683 8.059294 18 6 0 -0.887686 7.036532 7.763086 19 6 0 3.017362 4.743811 11.213989 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089393 6.421221 10.051807 22 6 0 0.857901 5.858347 10.892275 23 6 0 2.035994 5.322363 10.351026 24 6 0 2.253844 5.357323 8.966501 25 6 0 1.297091 5.919458 8.134983 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199051 9.328125 2.028192 28 6 0 1.343972 9.807274 0.734076 29 6 0 0.385401 10.606025 0.126389 30 6 0 -0.757883 10.929728 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021023 11.717444 5.999924 33 1 0 0.817817 12.487731 3.456414 34 1 0 0.858015 7.949086 5.349002 35 1 0 -2.243732 8.952913 4.122442 36 1 0 -2.739549 7.102784 8.976850 37 1 0 -0.985796 6.855627 10.483150 38 1 0 0.698122 5.838342 11.965388 39 1 0 3.166902 4.942153 8.552157 40 1 0 1.457184 5.942074 7.062404 41 1 0 1.969913 8.712422 2.474865 42 1 0 0.533516 10.963864 -0.886767 43 1 0 -1.539961 11.550724 0.427233 44 1 0 -0.972772 11.058203 4.869078 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494572 6.482808 3.647957 47 1 0 -2.270155 6.489644 3.598488 48 1 0 -1.344988 7.410123 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733398 5.428545 0.000000 4 O 4.624296 4.241341 4.794557 0.000000 5 N 5.411579 3.866807 5.493764 2.823403 0.000000 6 N 5.907171 5.167368 6.061640 3.048716 1.349074 7 N 7.601610 5.285952 5.338775 4.404489 2.190333 8 N 2.553900 5.228560 7.398127 2.731129 4.344009 9 N 9.345494 12.620227 13.034812 8.925612 10.063293 10 C 7.189294 5.813298 5.928078 3.984776 2.080283 11 C 6.561153 3.982414 5.028210 3.741043 1.345160 12 C 4.052708 3.007084 5.792977 2.422948 1.441841 13 C 4.016827 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900264 2.441155 3.831199 15 C 3.744768 3.804661 5.649729 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944301 5.868539 18 C 2.542001 6.308367 8.758311 4.030752 5.284954 19 C 8.184973 11.505572 12.144591 7.892481 9.066149 20 C 3.980358 7.582250 9.429882 4.688935 5.977457 21 C 4.701046 8.665369 10.768236 6.001724 6.949235 22 C 6.075625 9.886382 11.546413 6.880399 7.850990 23 C 6.760273 10.151399 11.120800 6.682552 7.904197 24 C 6.290454 9.249931 9.830224 5.534751 7.064541 25 C 4.973134 7.935802 8.914521 4.405278 6.053740 26 C 5.253766 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574697 28 C 7.601943 4.082922 1.345633 4.032274 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980750 6.887602 6.546455 4.704042 3.122217 33 H 6.737329 3.365114 4.828212 4.230250 2.133918 34 H 4.084736 4.770613 5.746292 0.978242 3.221677 35 H 2.857637 2.264067 6.243011 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787053 37 H 4.427398 8.674013 11.298851 6.505016 7.192825 38 H 6.777672 10.747560 12.586813 7.899420 8.690908 39 H 7.115920 9.693862 9.668476 5.729895 7.404587 40 H 4.910860 7.321502 7.922400 3.570896 5.580738 41 H 6.562428 4.515194 2.593464 2.246668 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374235 44 H 4.113813 2.312374 6.121509 3.364315 2.072953 45 H 3.469328 3.842014 6.736500 2.721303 2.045092 46 H 4.222534 4.647728 5.539689 2.600253 5.139531 47 H 3.519095 4.381247 6.627523 3.931326 5.937969 48 H 4.645655 3.477942 4.927409 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377211 0.000000 9 N 9.063860 11.132905 7.617551 0.000000 10 C 1.321517 1.358158 5.693464 9.819716 0.000000 11 C 2.203699 1.321466 5.613853 11.222018 2.086058 12 C 2.428840 3.594595 3.342184 9.957940 3.465220 13 C 3.270288 4.339883 2.937314 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020661 5.688423 15 C 5.702621 6.830599 3.157552 10.329338 6.704325 16 C 4.700645 6.391755 1.303979 8.880388 5.958213 17 C 5.980248 7.992141 2.304926 7.760409 7.300744 18 C 5.189650 7.306770 1.376115 6.856585 6.492200 19 C 8.133327 10.263312 6.471872 1.163200 8.976742 20 C 5.554451 7.784799 2.454832 5.389838 6.772973 21 C 6.440138 8.698773 3.724341 4.831487 7.622066 22 C 7.152781 9.406090 4.867705 3.508833 8.222290 23 C 7.085731 9.284312 5.075383 2.592364 8.052051 24 C 6.288160 8.430493 4.238762 3.509920 7.248371 25 C 5.472116 7.641838 2.858101 4.832864 6.568516 26 C 3.967342 4.235143 4.396090 11.257933 4.550651 27 C 4.298809 4.257278 5.160077 11.410078 4.602549 28 C 5.365829 4.786300 6.515090 12.719893 5.417923 29 C 6.066671 5.267331 7.187958 13.816410 6.113398 30 C 5.836935 5.245080 6.664131 13.699680 6.073661 31 C 4.857162 4.749574 5.331942 12.486018 5.343220 32 H 2.100370 2.150389 6.316523 9.512179 1.081578 33 H 3.231201 2.149868 6.099333 12.167833 3.146228 34 H 3.226166 4.967924 1.880401 8.087025 4.335206 35 H 5.083897 6.090366 3.317868 10.925757 6.120402 36 H 6.843268 8.883930 3.348751 7.721523 8.153143 37 H 6.801982 9.024292 4.065721 5.637403 8.015111 38 H 7.972927 10.212820 5.828340 3.488893 9.013650 39 H 6.562242 8.578202 4.881150 3.491349 7.393074 40 H 5.092094 7.138207 2.510733 5.649224 6.155632 41 H 4.081893 4.318742 4.905996 10.595723 4.391002 42 H 7.004638 5.974129 8.264396 14.814770 6.922397 43 H 6.641730 5.939035 7.426098 14.617251 6.859183 44 H 3.260948 3.970292 4.054736 10.892417 4.124868 45 H 2.521962 4.199696 2.742487 9.135006 3.758381 46 H 5.586612 6.843784 2.960711 9.583038 6.568126 47 H 6.614492 7.835276 3.473847 10.542462 7.681383 48 H 6.030953 6.810604 4.158688 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731834 4.781985 3.914749 4.692567 18 C 6.611849 4.330137 4.227554 3.662337 4.346442 19 C 10.264078 8.881975 8.853046 8.890328 9.230021 20 C 7.309183 5.297180 5.226715 4.916640 5.465134 21 C 8.284063 6.321250 6.463223 6.130106 6.765056 22 C 9.153052 7.397245 7.524128 7.324428 7.873305 23 C 9.153321 7.595887 7.556896 7.515572 7.904610 24 C 8.280374 6.770121 6.534341 6.570258 6.832691 25 C 7.315904 5.579839 5.285413 5.210334 5.525039 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784550 4.699153 29 C 4.497786 5.047838 4.346676 5.135768 5.140033 30 C 4.211044 4.366356 3.844355 4.425841 4.668440 31 C 3.562090 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592407 7.549271 33 H 1.080677 2.849114 3.520939 4.803424 5.819477 34 H 4.344884 2.658617 1.921397 2.477939 3.055814 35 H 4.869869 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685374 5.840862 4.953359 5.698310 37 H 8.525742 6.466299 6.754301 6.299341 7.053584 38 H 9.985279 8.252219 8.484236 8.258636 8.859308 39 H 8.535069 7.239695 6.881952 7.045995 7.166442 40 H 6.780962 5.113713 4.579147 4.582310 4.737385 41 H 3.848325 3.800558 2.722160 3.875283 3.838666 42 H 5.322073 6.092904 5.430977 6.189674 6.111665 43 H 4.878650 5.049173 4.694440 5.099552 5.382006 44 H 2.732447 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980586 4.209302 2.770959 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716910 10.206267 6.707141 27 C 4.869414 7.215876 6.518809 10.425979 7.312501 28 C 6.129794 8.516889 7.878089 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497480 30 C 5.864281 8.200382 7.933934 12.645331 9.045845 31 C 4.513291 6.828553 6.574299 11.409046 7.713491 32 H 6.746700 7.906514 7.008217 8.765008 7.076458 33 H 5.678327 7.567050 7.153443 11.179725 8.001355 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081018 2.215177 6.611472 2.941899 37 H 4.824571 2.747126 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240173 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509121 8.763069 8.638179 13.544643 9.826012 44 H 3.363227 5.083684 4.955437 9.800540 6.064514 45 H 2.555789 3.869161 3.483055 8.044728 4.413088 46 H 2.756332 4.799408 4.170784 8.520717 5.052547 47 H 2.703542 4.533564 4.422012 9.434067 5.597928 48 H 3.435154 5.727330 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969639 9.001895 8.952576 7.852905 6.652482 27 C 8.630676 9.525109 9.274490 8.063497 6.994392 28 C 10.016985 10.909596 10.633863 9.402274 8.360068 29 C 10.782019 11.775737 11.626897 10.449284 9.323769 30 C 10.267607 11.364499 11.379544 10.294634 9.076260 31 C 8.911618 10.034997 10.112533 9.078764 7.825615 32 H 7.833470 8.262533 7.985580 7.237032 6.752401 33 H 9.006930 9.962046 10.018090 9.125018 8.078424 34 H 5.034712 5.924446 5.771269 4.663890 3.474747 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939964 4.261352 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179266 8.957405 8.575009 7.312909 6.347462 42 H 11.860692 12.842015 12.663805 11.466461 10.364413 43 H 11.002198 12.151954 12.249963 11.210275 9.958385 44 H 7.010180 8.165094 8.485533 7.726574 6.498085 45 H 5.332089 6.430289 6.739185 6.041071 4.859695 46 H 6.416951 7.395896 7.258204 6.091586 4.864240 47 H 6.812175 7.961319 8.093345 7.110857 5.799151 48 H 7.819360 8.911869 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426511 6.208422 6.996529 7.068754 33 H 3.021514 3.488304 3.856528 3.849268 3.420100 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273017 9.075963 10.449137 11.099917 10.460580 38 H 9.977482 10.544069 11.929456 12.766773 12.311224 39 H 8.079420 8.103784 9.386952 10.526622 10.514703 40 H 5.843046 6.072501 7.416220 8.426711 8.268110 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686167 4.787800 5.493334 5.259848 47 H 4.009940 4.749547 5.680972 6.004335 5.435865 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962745 4.917601 0.000000 35 H 2.820978 7.100333 4.723517 3.483239 0.000000 36 H 7.827504 8.709909 8.492804 5.178800 5.218629 37 H 9.080955 8.294867 9.184151 5.563700 6.814662 38 H 10.967061 9.010676 10.799600 6.946753 8.936826 39 H 9.377413 7.290267 9.403221 4.963146 8.061237 40 H 7.075574 6.407577 7.500506 2.706076 5.604044 41 H 3.371138 5.065891 4.067398 3.174849 4.530690 42 H 3.392059 7.756101 4.611531 6.933902 6.070355 43 H 2.137623 7.874467 3.951334 6.553312 4.571486 44 H 2.793322 5.162500 2.691724 3.639878 2.570029 45 H 4.094745 4.608420 3.796232 2.550678 3.053242 46 H 4.261333 7.302312 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747800 3.870365 2.518516 48 H 3.081859 7.766874 5.619703 3.722216 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325011 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756566 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735933 9.997391 7.251289 5.383608 42 H 11.086561 12.184454 13.837484 11.501697 9.447796 43 H 9.711804 11.111818 13.067875 11.482255 9.190502 44 H 5.969977 7.012818 8.966407 8.252760 6.073725 45 H 4.768276 5.425297 7.242665 6.626259 4.572206 46 H 5.815616 6.862955 8.427189 6.311196 3.969911 47 H 5.433512 7.012995 8.901679 7.516327 5.117773 48 H 6.732511 8.112566 9.909022 8.020441 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540651 7.163323 6.065251 1.773537 0.000000 46 H 3.524346 6.457596 6.095053 4.759627 4.398000 47 H 4.917464 6.927967 6.017023 4.916232 4.842945 48 H 3.562378 5.190805 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950632328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406689412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000031 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 455. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3088 1615. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000167 -0.000003176 -0.000001976 2 9 -0.000000510 -0.000001477 -0.000000889 3 9 0.000002258 0.000002946 0.000001420 4 8 0.000000694 0.000000819 0.000000359 5 7 -0.000002132 0.000000785 0.000000936 6 7 -0.000002238 0.000001414 0.000001712 7 7 -0.000003010 0.000002219 0.000002292 8 7 0.000000460 -0.000000979 -0.000000738 9 7 0.000000000 0.000001706 0.000001113 10 6 -0.000002736 0.000002384 0.000002006 11 6 -0.000002314 0.000001305 0.000001220 12 6 -0.000001470 -0.000000324 0.000000104 13 6 0.000000074 -0.000000193 -0.000000071 14 6 0.000000858 -0.000001239 -0.000001053 15 6 0.000002355 -0.000001075 -0.000001281 16 6 0.000000271 -0.000001633 -0.000001316 17 6 -0.000000348 -0.000002738 -0.000001724 18 6 -0.000000108 -0.000001587 -0.000000751 19 6 0.000000139 0.000001101 0.000000880 20 6 -0.000000054 -0.000000822 -0.000000598 21 6 -0.000000771 -0.000001327 -0.000000698 22 6 -0.000000940 -0.000000599 -0.000000220 23 6 -0.000000031 0.000000488 0.000000264 24 6 0.000000782 0.000000970 0.000000373 25 6 0.000000684 0.000000343 0.000000039 26 6 0.000000612 0.000000276 0.000000071 27 6 0.000001308 0.000001425 0.000000635 28 6 0.000001540 0.000001871 0.000000805 29 6 0.000001270 0.000001114 0.000000464 30 6 0.000000522 0.000000002 -0.000000117 31 6 0.000000178 -0.000000365 -0.000000415 32 1 -0.000003128 0.000003079 0.000002768 33 1 -0.000002283 0.000000818 0.000001121 34 1 0.000000543 0.000000489 0.000000153 35 1 0.000000418 -0.000001973 -0.000001382 36 1 -0.000000770 -0.000003384 -0.000002089 37 1 -0.000001413 -0.000002218 -0.000001085 38 1 -0.000001373 -0.000001046 -0.000000336 39 1 0.000001384 0.000001845 0.000000896 40 1 0.000001365 0.000000659 0.000000093 41 1 0.000001548 0.000002028 0.000000984 42 1 0.000001502 0.000001465 0.000000621 43 1 0.000000241 -0.000000607 -0.000000441 44 1 -0.000001868 -0.000001027 -0.000000195 45 1 -0.000001762 -0.000000695 0.000000011 46 1 0.000002850 -0.000000361 -0.000000879 47 1 0.000002849 -0.000001874 -0.000001896 48 1 0.000002723 -0.000000831 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000047 Search for a local minimum. Step number 234 out of a maximum of 270 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 234 DE= 5.05D-11 DEPred=-1.11D-11 R=-4.53D+00 Trust test=-4.53D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.88309443D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66867 -0.00000 0.00000 -0.00001 -0.00001 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01485 D29 -3.13823 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-0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.228447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702274 2 9 0 -2.021070 10.794858 2.824872 3 9 0 2.455991 9.486232 0.047728 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085117 11.153081 5.099837 6 7 0 2.101569 10.866825 5.939410 7 7 0 2.715617 12.471318 4.466370 8 7 0 -0.528667 7.361644 6.475030 9 7 0 3.815387 4.272242 11.916712 10 6 0 3.051871 11.684258 5.520915 11 6 0 1.469583 12.101877 4.227238 12 6 0 -0.145200 10.402457 5.142132 13 6 0 -0.085432 9.167049 4.200852 14 6 0 -1.387756 8.319441 4.369450 15 6 0 -1.374621 7.097060 3.444436 16 6 0 -1.518756 7.871982 5.797062 17 6 0 -2.201517 7.295685 8.059298 18 6 0 -0.887687 7.036534 7.763091 19 6 0 3.017360 4.743805 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089413 6.421181 10.051807 22 6 0 0.857880 5.858305 10.892274 23 6 0 2.035992 5.322359 10.351028 24 6 0 2.253861 5.357359 8.966508 25 6 0 1.297108 5.919495 8.134991 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199046 9.328118 2.028190 28 6 0 1.343966 9.807262 0.734071 29 6 0 0.385396 10.606015 0.126384 30 6 0 -0.757884 10.929725 0.851247 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021031 11.717448 5.999910 33 1 0 0.817823 12.487726 3.456400 34 1 0 0.858015 7.949091 5.349004 35 1 0 -2.243731 8.952921 4.122448 36 1 0 -2.739552 7.102786 8.976852 37 1 0 -0.985831 6.855555 10.483149 38 1 0 0.698086 5.838268 11.965385 39 1 0 3.166934 4.942218 8.552166 40 1 0 1.457216 5.942140 7.062414 41 1 0 1.969908 8.712414 2.474862 42 1 0 0.533510 10.963849 -0.886774 43 1 0 -1.539961 11.550722 0.427230 44 1 0 -0.972768 11.058209 4.869082 45 1 0 -0.281763 10.076407 6.174460 46 1 0 -0.494575 6.482814 3.647961 47 1 0 -2.270158 6.489650 3.598498 48 1 0 -1.344995 7.410128 2.397536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411585 3.866805 5.493769 2.823403 0.000000 6 N 5.907179 5.167367 6.061648 3.048719 1.349074 7 N 7.601616 5.285947 5.338777 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731132 4.344013 9 N 9.345496 12.620233 13.034816 8.925617 10.063305 10 C 7.189301 5.813295 5.928083 3.984776 2.080283 11 C 6.561158 3.982409 5.028211 3.741039 1.345160 12 C 4.052713 3.007085 5.792981 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744765 3.804663 5.649722 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298887 9.522401 4.944304 5.868549 18 C 2.542001 6.308372 8.758312 4.030756 5.284963 19 C 8.184975 11.505578 12.144595 7.892486 9.066161 20 C 3.980358 7.582256 9.429883 4.688939 5.977468 21 C 4.701045 8.665387 10.768251 6.001742 6.949274 22 C 6.075625 9.886399 11.546428 6.880415 7.851027 23 C 6.760274 10.151405 11.120802 6.682557 7.904208 24 C 6.290456 9.249925 9.830213 5.534741 7.064524 25 C 4.973136 7.935794 8.914508 4.405265 6.053720 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591258 1.356130 4.072672 3.683523 3.629769 32 H 7.980758 6.887599 6.546461 4.704042 3.122217 33 H 6.737334 3.365107 4.828210 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221679 35 H 2.857637 2.264069 6.243008 3.360719 4.108189 36 H 2.451636 7.210719 10.602064 6.005778 6.787063 37 H 4.427397 8.674044 11.298877 6.505044 7.192886 38 H 6.777671 10.747584 12.586836 7.899442 8.690960 39 H 7.115922 9.693847 9.668453 5.729875 7.404550 40 H 4.910864 7.321482 7.922371 3.570863 5.580688 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374235 44 H 4.113815 2.312376 6.121516 3.364315 2.072954 45 H 3.469336 3.842017 6.736501 2.721300 2.045092 46 H 4.222532 4.647729 5.539679 2.600252 5.139530 47 H 3.519089 4.381250 6.627516 3.931325 5.937969 48 H 4.645651 3.477943 4.927403 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414899 6.377214 0.000000 9 N 9.063875 11.132921 7.617553 0.000000 10 C 1.321517 1.358158 5.693469 9.819733 0.000000 11 C 2.203700 1.321466 5.613856 11.222031 2.086058 12 C 2.428840 3.594595 3.342186 9.957947 3.465220 13 C 3.270290 4.339881 2.937316 9.935291 4.233388 14 C 4.596666 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830595 3.157552 10.329338 6.704325 16 C 4.700649 6.391756 1.303979 8.880390 5.958216 17 C 5.980260 7.992152 2.304925 7.760411 7.300756 18 C 5.189662 7.306780 1.376115 6.856586 6.492211 19 C 8.133342 10.263327 6.471873 1.163200 8.976759 20 C 5.554464 7.784810 2.454832 5.389839 6.772987 21 C 6.440184 8.698819 3.724346 4.831487 7.622115 22 C 7.152824 9.406134 4.867709 3.508834 8.222337 23 C 7.085745 9.284326 5.075385 2.592364 8.052067 24 C 6.288142 8.430472 4.238760 3.509921 7.248351 25 C 5.472093 7.641814 2.858097 4.832865 6.568492 26 C 3.967345 4.235140 4.396092 11.257938 4.550651 27 C 4.298815 4.257278 5.160078 11.410083 4.602551 28 C 5.365835 4.786300 6.515091 12.719898 5.417926 29 C 6.066675 5.267330 7.187959 13.816415 6.113399 30 C 5.836937 5.245077 6.664133 13.699686 6.073660 31 C 4.857163 4.749570 5.331945 12.486024 5.343219 32 H 2.100370 2.150389 6.316528 9.512199 1.081578 33 H 3.231202 2.149867 6.099335 12.167845 3.146228 34 H 3.226171 4.967923 1.880403 8.087030 4.335208 35 H 5.083897 6.090363 3.317868 10.925759 6.120401 36 H 6.843282 8.883943 3.348751 7.721527 8.153157 37 H 6.802051 9.024363 4.065729 5.637402 8.015185 38 H 7.972987 10.212884 5.828344 3.488893 9.013718 39 H 6.562200 8.578156 4.881146 3.491350 7.393026 40 H 5.092038 7.138150 2.510726 5.649224 6.155572 41 H 4.081901 4.318743 4.905996 10.595727 4.391007 42 H 7.004642 5.974128 8.264397 14.814775 6.922398 43 H 6.641731 5.939031 7.426100 14.617257 6.859182 44 H 3.260948 3.970294 4.054736 10.892422 4.124868 45 H 2.521960 4.199696 2.742489 9.135011 3.758380 46 H 5.586614 6.843778 2.960713 9.583039 6.568124 47 H 6.614494 7.835273 3.473845 10.542459 7.681382 48 H 6.030956 6.810601 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731841 4.781989 3.914749 4.692564 18 C 6.611858 4.330144 4.227558 3.662338 4.346441 19 C 10.264090 8.881982 8.853051 8.890330 9.230021 20 C 7.309193 5.297187 5.226719 4.916641 5.465132 21 C 8.284103 6.321280 6.463241 6.130112 6.765051 22 C 9.153091 7.397271 7.524144 7.324433 7.873301 23 C 9.153332 7.595894 7.556901 7.515574 7.904610 24 C 8.280355 6.770107 6.534332 6.570255 6.832695 25 C 7.315881 5.579821 5.285401 5.210330 5.525043 26 C 3.187441 2.502643 1.520225 2.534737 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688785 28 C 4.181298 4.690722 3.804158 4.784547 4.699147 29 C 4.497785 5.047841 4.346676 5.135766 5.140028 30 C 4.211041 4.366359 3.844356 4.425841 4.668437 31 C 3.562085 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819470 34 H 4.344882 2.658617 1.921397 2.477938 3.055814 35 H 4.869866 2.746769 2.170311 1.093160 2.158535 36 H 8.078772 5.685382 5.840866 4.953358 5.698306 37 H 8.525806 6.466346 6.754330 6.299352 7.053578 38 H 9.985335 8.252256 8.484259 8.258643 8.859302 39 H 8.535029 7.239667 6.881934 7.045989 7.166447 40 H 6.780909 5.113673 4.579120 4.582302 4.737394 41 H 3.848325 3.800560 2.722160 3.875280 3.838660 42 H 5.322073 6.092907 5.430977 6.189672 6.111661 43 H 4.878646 5.049175 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769069 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726899 6.610662 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032463 2.500824 3.717029 1.403042 22 C 5.971975 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716914 10.206272 6.707144 27 C 4.869412 7.215876 6.518811 10.425984 7.312503 28 C 6.129793 8.516889 7.878091 11.758723 8.697227 29 C 6.577029 8.976721 8.525328 12.815138 9.497483 30 C 5.864281 8.200384 7.933937 12.645336 9.045849 31 C 4.513292 6.828557 6.574303 11.409052 7.713495 32 H 6.746703 7.906527 7.008229 8.765027 7.076473 33 H 5.678327 7.567058 7.153450 11.179736 8.001364 34 H 2.419864 4.139247 3.115774 7.023867 3.712008 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824578 2.747119 2.727839 4.584665 2.162944 38 H 6.862841 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765875 4.026436 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240175 9.655018 6.844926 42 H 7.644939 10.048283 9.605403 13.830653 10.570264 43 H 6.509122 8.763073 8.638183 13.544648 9.826016 44 H 3.363226 5.083688 4.955441 9.800545 6.064518 45 H 2.555792 3.869171 3.483062 8.044733 4.413094 46 H 2.756332 4.799406 4.170783 8.520718 5.052547 47 H 2.703540 4.533557 4.422007 9.434064 5.597922 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969656 9.001911 8.952581 7.852896 6.652471 27 C 8.630692 9.525124 9.274494 8.063487 6.994380 28 C 10.017001 10.909611 10.633867 9.402263 8.360056 29 C 10.782036 11.775753 11.626901 10.449274 9.323758 30 C 10.267625 11.364515 11.379549 10.294626 9.076250 31 C 8.911635 10.035013 10.112539 9.078756 7.825606 32 H 7.833522 8.262585 7.985598 7.237011 6.752376 33 H 9.006966 9.962081 10.018100 9.125000 8.078402 34 H 5.034728 5.924460 5.771274 4.663882 3.474735 35 H 6.797654 8.063944 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278647 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179281 8.957419 8.575012 7.312898 6.347449 42 H 11.860709 12.842031 12.663809 11.466451 10.364402 43 H 11.002216 12.151971 12.249968 11.210267 9.958376 44 H 7.010206 8.165116 8.485538 7.726560 6.498067 45 H 5.332119 6.430314 6.739191 6.041054 4.859674 46 H 6.416946 7.395891 7.258205 6.091591 4.864246 47 H 6.812161 7.961306 8.093341 7.110862 5.799158 48 H 7.819358 8.911868 8.890888 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426515 6.208426 6.996530 7.068753 33 H 3.021508 3.488301 3.856526 3.849265 3.420094 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047147 5.008249 5.060983 4.100761 36 H 7.271936 8.291476 9.588156 10.018418 9.197713 37 H 8.273046 9.075990 10.449165 11.099946 10.460610 38 H 9.977505 10.544091 11.929479 12.766798 12.311248 39 H 8.079401 8.103763 9.386931 10.526602 10.514684 40 H 5.843020 6.072472 7.416193 8.426686 8.268087 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735656 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107766 5.412156 46 H 3.330315 3.686159 4.787791 5.493327 5.259844 47 H 4.009938 4.749542 5.680967 6.004332 5.435864 48 H 2.665376 3.207374 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962748 4.917599 0.000000 35 H 2.820979 7.100332 4.723513 3.483237 0.000000 36 H 7.827507 8.709924 8.492814 5.178804 5.218628 37 H 9.080984 8.294945 9.184211 5.563725 6.814674 38 H 10.967085 9.010750 10.799651 6.946773 8.936835 39 H 9.377396 7.290215 9.403183 4.963128 8.061231 40 H 7.075551 6.407515 7.500458 2.706043 5.604036 41 H 3.371138 5.065896 4.067395 3.174847 4.530688 42 H 3.392059 7.756103 4.611529 6.933902 6.070354 43 H 2.137623 7.874465 3.951328 6.553311 4.571486 44 H 2.793327 5.162500 2.691729 3.639877 2.570028 45 H 4.094748 4.608419 3.796235 2.550675 3.053243 46 H 4.261330 7.302312 6.149639 2.621643 3.063677 47 H 4.435081 8.525006 6.747795 3.870362 2.518517 48 H 3.081857 7.766875 5.619696 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324993 0.000000 38 H 4.727334 2.463224 0.000000 39 H 6.303570 4.963367 4.306760 0.000000 40 H 4.756578 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735959 9.997413 7.251267 5.383577 42 H 11.086562 12.184483 13.837509 11.501676 9.447771 43 H 9.711806 11.111848 13.067899 11.482237 9.190480 44 H 5.969981 7.012861 8.966440 8.252732 6.073688 45 H 4.768286 5.425348 7.242703 6.626228 4.572163 46 H 5.815614 6.862949 8.427183 6.311205 3.969925 47 H 5.433503 7.012974 8.901661 7.516338 5.117793 48 H 6.732507 8.112564 9.909019 8.020446 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950432 4.504922 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524337 6.457589 6.095050 4.759626 4.397999 47 H 4.917458 6.927963 6.017024 4.916231 4.842945 48 H 3.562374 5.190800 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945532409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401589663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000031 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2252 851. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2252 851. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000333 -0.000003131 -0.000002078 2 9 -0.000000431 -0.000001551 -0.000000868 3 9 0.000002248 0.000002962 0.000001399 4 8 0.000000621 0.000000819 0.000000386 5 7 -0.000001931 0.000000635 0.000001004 6 7 -0.000002451 0.000001476 0.000001221 7 7 -0.000002712 0.000002331 0.000002033 8 7 0.000000365 -0.000000961 -0.000000621 9 7 0.000000002 0.000001733 0.000001108 10 6 -0.000002834 0.000002319 0.000002418 11 6 -0.000002592 0.000001191 0.000001552 12 6 -0.000001434 -0.000000363 0.000000122 13 6 0.000000291 -0.000000023 -0.000000143 14 6 0.000000720 -0.000001336 -0.000001006 15 6 0.000002444 -0.000001074 -0.000001248 16 6 0.000000506 -0.000001721 -0.000001078 17 6 -0.000000441 -0.000002750 -0.000001669 18 6 0.000000108 -0.000001477 -0.000001312 19 6 -0.000000028 0.000001156 0.000000734 20 6 -0.000000012 -0.000000880 -0.000000487 21 6 -0.000000792 -0.000001285 -0.000000705 22 6 -0.000000666 -0.000000698 -0.000000250 23 6 -0.000000081 0.000000534 0.000000295 24 6 0.000000728 0.000000950 0.000000463 25 6 0.000000752 0.000000246 0.000000041 26 6 0.000000498 0.000000367 0.000000086 27 6 0.000001225 0.000001485 0.000000675 28 6 0.000001654 0.000001795 0.000000886 29 6 0.000001197 0.000001167 0.000000430 30 6 0.000000536 -0.000000011 -0.000000150 31 6 0.000000264 -0.000000441 -0.000000195 32 1 -0.000003046 0.000003125 0.000002750 33 1 -0.000002320 0.000000831 0.000001052 34 1 0.000000580 0.000000469 0.000000226 35 1 0.000000355 -0.000001965 -0.000001391 36 1 -0.000000773 -0.000003415 -0.000002001 37 1 -0.000001432 -0.000002137 -0.000001094 38 1 -0.000001373 -0.000000995 -0.000000343 39 1 0.000001332 0.000001824 0.000000898 40 1 0.000001312 0.000000646 0.000000130 41 1 0.000001535 0.000002042 0.000000956 42 1 0.000001506 0.000001476 0.000000598 43 1 0.000000240 -0.000000601 -0.000000465 44 1 -0.000001873 -0.000001014 -0.000000283 45 1 -0.000001771 -0.000000667 -0.000000072 46 1 0.000002773 -0.000000342 -0.000000903 47 1 0.000002818 -0.000001903 -0.000001913 48 1 0.000002717 -0.000000839 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000046 Search for a local minimum. Step number 235 out of a maximum of 270 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 235 DE= -5.46D-12 DEPred=-1.23D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.23432766D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001963 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 -0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.954463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980900 6.702269 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455999 9.486249 0.047733 4 8 0 1.048789 8.394538 4.499216 5 7 0 1.085112 11.153076 5.099842 6 7 0 2.101564 10.866816 5.939414 7 7 0 2.715611 12.471319 4.466385 8 7 0 -0.528668 7.361638 6.475025 9 7 0 3.815390 4.272252 11.916711 10 6 0 3.051865 11.684254 5.520925 11 6 0 1.469577 12.101878 4.227250 12 6 0 -0.145204 10.402451 5.142132 13 6 0 -0.085433 9.167044 4.200851 14 6 0 -1.387757 8.319435 4.369445 15 6 0 -1.374618 7.097055 3.444430 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201516 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763086 19 6 0 3.017362 4.743812 11.213990 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089396 6.421217 10.051807 22 6 0 0.857898 5.858343 10.892275 23 6 0 2.035994 5.322363 10.351026 24 6 0 2.253846 5.357328 8.966502 25 6 0 1.297093 5.919463 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807273 0.734075 29 6 0 0.385400 10.606024 0.126389 30 6 0 -0.757884 10.929728 0.851250 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021025 11.717443 5.999922 33 1 0 0.817818 12.487731 3.456413 34 1 0 0.858015 7.949087 5.349002 35 1 0 -2.243732 8.952914 4.122443 36 1 0 -2.739550 7.102781 8.976849 37 1 0 -0.985800 6.855619 10.483149 38 1 0 0.698117 5.838334 11.965388 39 1 0 3.166906 4.942161 8.552159 40 1 0 1.457188 5.942082 7.062405 41 1 0 1.969912 8.712421 2.474864 42 1 0 0.533514 10.963863 -0.886768 43 1 0 -1.539962 11.550724 0.427234 44 1 0 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6.298882 9.522402 4.944302 5.868541 18 C 2.542001 6.308367 8.758312 4.030752 5.284955 19 C 8.184973 11.505572 12.144593 7.892481 9.066149 20 C 3.980358 7.582250 9.429883 4.688936 5.977458 21 C 4.701046 8.665370 10.768238 6.001727 6.949239 22 C 6.075625 9.886383 11.546416 6.880401 7.850994 23 C 6.760273 10.151399 11.120801 6.682553 7.904197 24 C 6.290454 9.249930 9.830224 5.534749 7.064538 25 C 4.973134 7.935800 8.914520 4.405277 6.053737 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980752 6.887602 6.546456 4.704042 3.122217 33 H 6.737330 3.365113 4.828212 4.230250 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221677 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787055 37 H 4.427397 8.674016 11.298855 6.505020 7.192831 38 H 6.777672 10.747562 12.586816 7.899422 8.690913 39 H 7.115920 9.693860 9.668474 5.729893 7.404581 40 H 4.910860 7.321499 7.922397 3.570892 5.580731 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374235 44 H 4.113815 2.312373 6.121509 3.364315 2.072953 45 H 3.469330 3.842014 6.736500 2.721303 2.045092 46 H 4.222533 4.647728 5.539688 2.600253 5.139531 47 H 3.519093 4.381247 6.627522 3.931326 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377211 0.000000 9 N 9.063860 11.132905 7.617552 0.000000 10 C 1.321517 1.358158 5.693464 9.819716 0.000000 11 C 2.203699 1.321466 5.613853 11.222018 2.086058 12 C 2.428840 3.594595 3.342183 9.957940 3.465220 13 C 3.270288 4.339883 2.937314 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329339 6.704325 16 C 4.700646 6.391755 1.303979 8.880388 5.958213 17 C 5.980251 7.992143 2.304925 7.760409 7.300746 18 C 5.189651 7.306771 1.376115 6.856585 6.492201 19 C 8.133327 10.263313 6.471872 1.163200 8.976743 20 C 5.554452 7.784799 2.454832 5.389838 6.772974 21 C 6.440143 8.698778 3.724342 4.831487 7.622071 22 C 7.152785 9.406094 4.867706 3.508833 8.222294 23 C 7.085731 9.284312 5.075383 2.592364 8.052051 24 C 6.288156 8.430489 4.238762 3.509920 7.248367 25 C 5.472112 7.641835 2.858100 4.832864 6.568512 26 C 3.967342 4.235143 4.396090 11.257934 4.550651 27 C 4.298810 4.257278 5.160077 11.410079 4.602549 28 C 5.365830 4.786301 6.515091 12.719894 5.417923 29 C 6.066671 5.267331 7.187958 13.816411 6.113399 30 C 5.836935 5.245080 6.664131 13.699680 6.073661 31 C 4.857162 4.749573 5.331942 12.486019 5.343220 32 H 2.100370 2.150389 6.316523 9.512179 1.081578 33 H 3.231201 2.149868 6.099333 12.167833 3.146228 34 H 3.226166 4.967923 1.880402 8.087025 4.335206 35 H 5.083897 6.090366 3.317868 10.925757 6.120402 36 H 6.843271 8.883933 3.348751 7.721523 8.153146 37 H 6.801989 9.024300 4.065721 5.637403 8.015119 38 H 7.972933 10.212826 5.828340 3.488893 9.013657 39 H 6.562235 8.578195 4.881150 3.491349 7.393066 40 H 5.092086 7.138200 2.510733 5.649224 6.155624 41 H 4.081894 4.318743 4.905996 10.595724 4.391003 42 H 7.004638 5.974129 8.264396 14.814771 6.922397 43 H 6.641730 5.939035 7.426098 14.617252 6.859183 44 H 3.260948 3.970292 4.054736 10.892417 4.124868 45 H 2.521962 4.199696 2.742487 9.135005 3.758381 46 H 5.586612 6.843783 2.960712 9.583039 6.568125 47 H 6.614492 7.835276 3.473847 10.542463 7.681383 48 H 6.030953 6.810604 4.158689 11.273445 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611850 4.330138 4.227555 3.662337 4.346442 19 C 10.264078 8.881974 8.853047 8.890329 9.230022 20 C 7.309183 5.297181 5.226716 4.916640 5.465134 21 C 8.284067 6.321253 6.463224 6.130107 6.765055 22 C 9.153056 7.397247 7.524130 7.324428 7.873304 23 C 9.153321 7.595887 7.556896 7.515572 7.904611 24 C 8.280371 6.770119 6.534340 6.570258 6.832692 25 C 7.315900 5.579836 5.285411 5.210333 5.525040 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497786 5.047838 4.346676 5.135767 5.140032 30 C 4.211044 4.366356 3.844355 4.425841 4.668439 31 C 3.562089 3.092216 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592407 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819476 34 H 4.344883 2.658617 1.921397 2.477939 3.055815 35 H 4.869869 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685376 5.840863 4.953359 5.698309 37 H 8.525749 6.466304 6.754304 6.299342 7.053583 38 H 9.985285 8.252222 8.484239 8.258637 8.859308 39 H 8.535063 7.239691 6.881950 7.045994 7.166443 40 H 6.780955 5.113708 4.579144 4.582309 4.737387 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322074 6.092904 5.430977 6.189673 6.111665 43 H 4.878649 5.049173 4.694440 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770959 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645331 9.045845 31 C 4.513290 6.828554 6.574299 11.409046 7.713491 32 H 6.746700 7.906517 7.008218 8.765008 7.076459 33 H 5.678327 7.567051 7.153443 11.179725 8.001356 34 H 2.419865 4.139245 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081018 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862837 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830649 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363227 5.083685 4.955438 9.800540 6.064514 45 H 2.555790 3.869163 3.483055 8.044728 4.413088 46 H 2.756332 4.799407 4.170784 8.520719 5.052548 47 H 2.703542 4.533563 4.422011 9.434068 5.597928 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969640 9.001897 8.952577 7.852904 6.652481 27 C 8.630678 9.525111 9.274490 8.063496 6.994391 28 C 10.016987 10.909598 10.633864 9.402273 8.360067 29 C 10.782021 11.775739 11.626898 10.449283 9.323768 30 C 10.267609 11.364500 11.379545 10.294633 9.076259 31 C 8.911619 10.034998 10.112533 9.078762 7.825614 32 H 7.833476 8.262538 7.985581 7.237028 6.752397 33 H 9.006933 9.962049 10.018090 9.125015 8.078421 34 H 5.034714 5.924447 5.771270 4.663889 3.474746 35 H 6.797648 8.063938 8.384045 7.524717 6.151403 36 H 2.939963 4.261351 5.278643 5.289681 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575010 7.312909 6.347461 42 H 11.860694 12.842017 12.663806 11.466460 10.364412 43 H 11.002200 12.151955 12.249963 11.210274 9.958384 44 H 7.010183 8.165095 8.485533 7.726572 6.498083 45 H 5.332092 6.430291 6.739185 6.041068 4.859692 46 H 6.416950 7.395896 7.258205 6.091587 4.864241 47 H 6.812174 7.961318 8.093345 7.110859 5.799153 48 H 7.819360 8.911869 8.890888 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426512 6.208423 6.996529 7.068754 33 H 3.021514 3.488304 3.856529 3.849268 3.420099 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273020 9.075966 10.449141 11.099920 10.460583 38 H 9.977484 10.544072 11.929459 12.766776 12.311226 39 H 8.079418 8.103782 9.386951 10.526620 10.514701 40 H 5.843043 6.072498 7.416218 8.426709 8.268108 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207378 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428891 4.962745 4.917601 0.000000 35 H 2.820978 7.100333 4.723517 3.483239 0.000000 36 H 7.827504 8.709912 8.492806 5.178801 5.218629 37 H 9.080957 8.294876 9.184157 5.563703 6.814663 38 H 10.967063 9.010684 10.799605 6.946755 8.936827 39 H 9.377411 7.290259 9.403216 4.963144 8.061237 40 H 7.075572 6.407568 7.500500 2.706072 5.604043 41 H 3.371138 5.065891 4.067398 3.174849 4.530690 42 H 3.392059 7.756102 4.611532 6.933903 6.070354 43 H 2.137623 7.874467 3.951333 6.553312 4.571486 44 H 2.793322 5.162500 2.691725 3.639878 2.570029 45 H 4.094745 4.608420 3.796232 2.550677 3.053241 46 H 4.261333 7.302312 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747800 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188149 8.735936 9.997394 7.251288 5.383605 42 H 11.086561 12.184457 13.837487 11.501695 9.447794 43 H 9.711804 11.111820 13.067877 11.482253 9.190500 44 H 5.969979 7.012822 8.966410 8.252756 6.073721 45 H 4.768279 5.425302 7.242669 6.626254 4.572201 46 H 5.815615 6.862955 8.427189 6.311198 3.969914 47 H 5.433510 7.012992 8.901678 7.516330 5.117777 48 H 6.732510 8.112566 9.909022 8.020443 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916232 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950206914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406264012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000029 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3085 753. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000141 -0.000003186 -0.000001962 2 9 -0.000000518 -0.000001475 -0.000000896 3 9 0.000002253 0.000002950 0.000001421 4 8 0.000000682 0.000000818 0.000000356 5 7 -0.000002177 0.000000755 0.000000952 6 7 -0.000002230 0.000001424 0.000001696 7 7 -0.000002988 0.000002232 0.000002288 8 7 0.000000472 -0.000000953 -0.000000839 9 7 0.000000045 0.000001679 0.000001153 10 6 -0.000002755 0.000002387 0.000002004 11 6 -0.000002266 0.000001304 0.000001249 12 6 -0.000001475 -0.000000340 0.000000116 13 6 0.000000071 -0.000000179 -0.000000079 14 6 0.000000862 -0.000001246 -0.000001036 15 6 0.000002361 -0.000001076 -0.000001285 16 6 0.000000289 -0.000001641 -0.000001294 17 6 -0.000000431 -0.000002729 -0.000001698 18 6 -0.000000139 -0.000001565 -0.000000780 19 6 -0.000000161 0.000001278 0.000000615 20 6 -0.000000038 -0.000000832 -0.000000584 21 6 -0.000000775 -0.000001341 -0.000000587 22 6 -0.000000756 -0.000000683 -0.000000288 23 6 0.000000102 0.000000411 0.000000383 24 6 0.000000772 0.000000951 0.000000586 25 6 0.000000778 0.000000303 0.000000007 26 6 0.000000615 0.000000271 0.000000067 27 6 0.000001289 0.000001432 0.000000643 28 6 0.000001534 0.000001880 0.000000796 29 6 0.000001260 0.000001111 0.000000480 30 6 0.000000542 -0.000000008 -0.000000122 31 6 0.000000199 -0.000000367 -0.000000420 32 1 -0.000003132 0.000003080 0.000002764 33 1 -0.000002300 0.000000824 0.000001105 34 1 0.000000546 0.000000489 0.000000156 35 1 0.000000422 -0.000001979 -0.000001380 36 1 -0.000000772 -0.000003384 -0.000002084 37 1 -0.000001423 -0.000002206 -0.000001101 38 1 -0.000001398 -0.000001025 -0.000000370 39 1 0.000001342 0.000001863 0.000000875 40 1 0.000001346 0.000000664 0.000000083 41 1 0.000001549 0.000002027 0.000000988 42 1 0.000001501 0.000001464 0.000000625 43 1 0.000000244 -0.000000608 -0.000000444 44 1 -0.000001861 -0.000001019 -0.000000191 45 1 -0.000001755 -0.000000688 0.000000001 46 1 0.000002843 -0.000000357 -0.000000881 47 1 0.000002848 -0.000001876 -0.000001898 48 1 0.000002723 -0.000000835 -0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001418 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 0.000000045 Search for a local minimum. Step number 236 out of a maximum of 270 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 236 DE= -4.64D-11 DEPred=-9.95D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.21638866D-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= 2.67625261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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-1.06305 D48 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00000 0.00000 2.03923 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00000 0.00000 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33853 0.00000 0.00000 0.00000 0.00000 2.33854 D64 -0.80428 0.00000 0.00000 0.00000 0.00000 -0.80428 D65 -1.81029 0.00000 0.00000 0.00000 0.00000 -1.81028 D66 1.33009 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D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.828453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980906 6.702274 2 9 0 -2.021070 10.794858 2.824872 3 9 0 2.455991 9.486232 0.047728 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085117 11.153081 5.099837 6 7 0 2.101570 10.866824 5.939410 7 7 0 2.715618 12.471317 4.466371 8 7 0 -0.528667 7.361644 6.475029 9 7 0 3.815387 4.272244 11.916712 10 6 0 3.051871 11.684257 5.520915 11 6 0 1.469583 12.101876 4.227239 12 6 0 -0.145200 10.402457 5.142132 13 6 0 -0.085432 9.167049 4.200852 14 6 0 -1.387757 8.319442 4.369450 15 6 0 -1.374622 7.097061 3.444436 16 6 0 -1.518756 7.871982 5.797062 17 6 0 -2.201517 7.295684 8.059297 18 6 0 -0.887687 7.036534 7.763091 19 6 0 3.017360 4.743806 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089413 6.421181 10.051807 22 6 0 0.857880 5.858305 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253861 5.357360 8.966508 25 6 0 1.297108 5.919496 8.134991 26 6 0 0.058480 9.646032 2.765252 27 6 0 1.199046 9.328118 2.028190 28 6 0 1.343966 9.807262 0.734071 29 6 0 0.385396 10.606015 0.126384 30 6 0 -0.757884 10.929725 0.851247 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021032 11.717447 5.999911 33 1 0 0.817824 12.487726 3.456401 34 1 0 0.858015 7.949091 5.349004 35 1 0 -2.243731 8.952922 4.122448 36 1 0 -2.739553 7.102784 8.976851 37 1 0 -0.985831 6.855555 10.483149 38 1 0 0.698086 5.838268 11.965385 39 1 0 3.166934 4.942219 8.552166 40 1 0 1.457216 5.942140 7.062414 41 1 0 1.969908 8.712413 2.474862 42 1 0 0.533510 10.963849 -0.886774 43 1 0 -1.539961 11.550722 0.427230 44 1 0 -0.972767 11.058209 4.869081 45 1 0 -0.281763 10.076407 6.174460 46 1 0 -0.494576 6.482814 3.647961 47 1 0 -2.270159 6.489651 3.598498 48 1 0 -1.344996 7.410128 2.397536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889057 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411586 3.866806 5.493769 2.823403 0.000000 6 N 5.907179 5.167367 6.061648 3.048719 1.349074 7 N 7.601617 5.285947 5.338778 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620232 13.034815 8.925616 10.063303 10 C 7.189302 5.813296 5.928083 3.984776 2.080283 11 C 6.561159 3.982410 5.028211 3.741039 1.345160 12 C 4.052714 3.007085 5.792981 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744764 3.804663 5.649722 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298888 9.522402 4.944304 5.868550 18 C 2.542001 6.308372 8.758312 4.030756 5.284963 19 C 8.184974 11.505577 12.144594 7.892485 9.066159 20 C 3.980358 7.582256 9.429883 4.688939 5.977467 21 C 4.701045 8.665387 10.768251 6.001742 6.949273 22 C 6.075625 9.886398 11.546428 6.880415 7.851026 23 C 6.760274 10.151405 11.120802 6.682557 7.904207 24 C 6.290456 9.249925 9.830213 5.534741 7.064523 25 C 4.973136 7.935794 8.914508 4.405265 6.053719 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980758 6.887600 6.546461 4.704042 3.122217 33 H 6.737335 3.365108 4.828211 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243008 3.360719 4.108189 36 H 2.451636 7.210720 10.602064 6.005779 6.787064 37 H 4.427397 8.674044 11.298877 6.505044 7.192886 38 H 6.777671 10.747584 12.586835 7.899442 8.690959 39 H 7.115922 9.693847 9.668452 5.729875 7.404549 40 H 4.910864 7.321482 7.922371 3.570863 5.580687 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885291 4.508963 2.598573 5.989637 6.014947 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113817 2.312376 6.121515 3.364315 2.072954 45 H 3.469337 3.842017 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539679 2.600252 5.139530 47 H 3.519088 4.381250 6.627516 3.931325 5.937969 48 H 4.645651 3.477943 4.927404 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377213 0.000000 9 N 9.063873 11.132918 7.617553 0.000000 10 C 1.321517 1.358158 5.693468 9.819731 0.000000 11 C 2.203700 1.321466 5.613855 11.222029 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596666 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700649 6.391756 1.303979 8.880389 5.958216 17 C 5.980261 7.992153 2.304925 7.760411 7.300756 18 C 5.189661 7.306779 1.376115 6.856586 6.492211 19 C 8.133340 10.263325 6.471873 1.163200 8.976756 20 C 5.554463 7.784809 2.454832 5.389839 6.772986 21 C 6.440183 8.698818 3.724346 4.831487 7.622114 22 C 7.152823 9.406133 4.867709 3.508833 8.222336 23 C 7.085743 9.284324 5.075385 2.592364 8.052065 24 C 6.288140 8.430470 4.238760 3.509920 7.248348 25 C 5.472092 7.641813 2.858097 4.832864 6.568490 26 C 3.967345 4.235140 4.396091 11.257938 4.550651 27 C 4.298815 4.257278 5.160077 11.410082 4.602552 28 C 5.365835 4.786301 6.515090 12.719897 5.417926 29 C 6.066675 5.267330 7.187959 13.816415 6.113400 30 C 5.836937 5.245078 6.664133 13.699685 6.073661 31 C 4.857163 4.749570 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512195 1.081578 33 H 3.231202 2.149867 6.099334 12.167843 3.146228 34 H 3.226171 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090363 3.317868 10.925759 6.120401 36 H 6.843282 8.883944 3.348751 7.721527 8.153158 37 H 6.802050 9.024363 4.065728 5.637401 8.015184 38 H 7.972986 10.212883 5.828344 3.488892 9.013716 39 H 6.562198 8.578154 4.881146 3.491350 7.393024 40 H 5.092037 7.138148 2.510726 5.649224 6.155570 41 H 4.081901 4.318743 4.905996 10.595726 4.391006 42 H 7.004642 5.974129 8.264396 14.814774 6.922399 43 H 6.641731 5.939032 7.426100 14.617256 6.859182 44 H 3.260948 3.970294 4.054736 10.892421 4.124868 45 H 2.521960 4.199697 2.742488 9.135010 3.758380 46 H 5.586614 6.843779 2.960713 9.583039 6.568124 47 H 6.614494 7.835273 3.473845 10.542459 7.681382 48 H 6.030956 6.810601 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159688 4.731842 4.781989 3.914749 4.692563 18 C 6.611858 4.330144 4.227558 3.662338 4.346441 19 C 10.264088 8.881980 8.853051 8.890330 9.230021 20 C 7.309192 5.297187 5.226719 4.916641 5.465133 21 C 8.284103 6.321279 6.463240 6.130112 6.765052 22 C 9.153089 7.397270 7.524144 7.324433 7.873301 23 C 9.153331 7.595893 7.556901 7.515574 7.904611 24 C 8.280354 6.770107 6.534332 6.570255 6.832695 25 C 7.315880 5.579820 5.285401 5.210330 5.525043 26 C 3.187442 2.502643 1.520225 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688785 28 C 4.181298 4.690722 3.804158 4.784547 4.699147 29 C 4.497785 5.047841 4.346676 5.135766 5.140028 30 C 4.211041 4.366359 3.844356 4.425841 4.668437 31 C 3.562086 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803420 5.819471 34 H 4.344882 2.658616 1.921397 2.477938 3.055814 35 H 4.869866 2.746769 2.170311 1.093160 2.158535 36 H 8.078773 5.685383 5.840866 4.953358 5.698306 37 H 8.525806 6.466346 6.754330 6.299352 7.053578 38 H 9.985334 8.252255 8.484259 8.258643 8.859303 39 H 8.535027 7.239666 6.881933 7.045989 7.166448 40 H 6.780908 5.113672 4.579120 4.582302 4.737395 41 H 3.848325 3.800560 2.722160 3.875281 3.838660 42 H 5.322073 6.092907 5.430977 6.189672 6.111661 43 H 4.878647 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716914 10.206271 6.707144 27 C 4.869413 7.215877 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864281 8.200385 7.933937 12.645335 9.045849 31 C 4.513292 6.828557 6.574303 11.409051 7.713495 32 H 6.746703 7.906527 7.008228 8.765024 7.076472 33 H 5.678327 7.567059 7.153450 11.179734 8.001363 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941902 37 H 4.824578 2.747119 2.727839 4.584665 2.162944 38 H 6.862841 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765875 4.026436 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655018 6.844926 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763073 8.638183 13.544648 9.826016 44 H 3.363227 5.083689 4.955441 9.800544 6.064518 45 H 2.555792 3.869171 3.483062 8.044732 4.413094 46 H 2.756332 4.799406 4.170784 8.520719 5.052547 47 H 2.703540 4.533556 4.422007 9.434064 5.597923 48 H 3.435153 5.727326 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969656 9.001911 8.952581 7.852896 6.652471 27 C 8.630692 9.525124 9.274493 8.063486 6.994379 28 C 10.017001 10.909611 10.633866 9.402263 8.360056 29 C 10.782036 11.775753 11.626901 10.449274 9.323758 30 C 10.267625 11.364515 11.379549 10.294626 9.076250 31 C 8.911635 10.035013 10.112538 9.078756 7.825605 32 H 7.833521 8.262583 7.985596 7.237008 6.752374 33 H 9.006966 9.962080 10.018099 9.124999 8.078402 34 H 5.034728 5.924460 5.771274 4.663882 3.474735 35 H 6.797654 8.063944 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278647 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179281 8.957419 8.575012 7.312898 6.347449 42 H 11.860709 12.842031 12.663809 11.466451 10.364402 43 H 11.002216 12.151970 12.249968 11.210267 9.958376 44 H 7.010206 8.165116 8.485538 7.726559 6.498067 45 H 5.332119 6.430314 6.739190 6.041054 4.859674 46 H 6.416946 7.395892 7.258205 6.091592 4.864247 47 H 6.812161 7.961306 8.093342 7.110863 5.799159 48 H 7.819359 8.911868 8.890889 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426515 6.208426 6.996531 7.068754 33 H 3.021508 3.488301 3.856526 3.849265 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273046 9.075990 10.449165 11.099946 10.460610 38 H 9.977505 10.544091 11.929479 12.766797 12.311248 39 H 8.079401 8.103762 9.386931 10.526601 10.514684 40 H 5.843020 6.072472 7.416193 8.426686 8.268087 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107766 5.412156 46 H 3.330315 3.686159 4.787791 5.493327 5.259844 47 H 4.009938 4.749542 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888864 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962748 4.917598 0.000000 35 H 2.820979 7.100332 4.723514 3.483237 0.000000 36 H 7.827507 8.709925 8.492815 5.178804 5.218628 37 H 9.080984 8.294944 9.184210 5.563725 6.814674 38 H 10.967085 9.010748 10.799650 6.946772 8.936835 39 H 9.377396 7.290212 9.403182 4.963128 8.061231 40 H 7.075551 6.407513 7.500457 2.706043 5.604036 41 H 3.371138 5.065896 4.067395 3.174847 4.530688 42 H 3.392059 7.756104 4.611529 6.933902 6.070354 43 H 2.137623 7.874466 3.951329 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639877 2.570028 45 H 4.094748 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081857 7.766875 5.619696 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324993 0.000000 38 H 4.727334 2.463224 0.000000 39 H 6.303570 4.963367 4.306759 0.000000 40 H 4.756578 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735959 9.997413 7.251266 5.383577 42 H 11.086562 12.184483 13.837508 11.501676 9.447771 43 H 9.711807 11.111848 13.067899 11.482237 9.190480 44 H 5.969982 7.012862 8.966440 8.252731 6.073688 45 H 4.768287 5.425348 7.242702 6.626227 4.572163 46 H 5.815614 6.862949 8.427184 6.311206 3.969926 47 H 5.433503 7.012974 8.901661 7.516340 5.117794 48 H 6.732507 8.112564 9.909019 8.020447 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504922 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524337 6.457589 6.095050 4.759627 4.397999 47 H 4.917459 6.927963 6.017023 4.916232 4.842945 48 H 3.562374 5.190800 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945798611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401855879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000028 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2029 88. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000326 -0.000003130 -0.000002077 2 9 -0.000000422 -0.000001552 -0.000000868 3 9 0.000002250 0.000002961 0.000001400 4 8 0.000000632 0.000000815 0.000000393 5 7 -0.000001944 0.000000676 0.000000981 6 7 -0.000002424 0.000001465 0.000001260 7 7 -0.000002754 0.000002326 0.000002048 8 7 0.000000397 -0.000000971 -0.000000605 9 7 -0.000000005 0.000001736 0.000001102 10 6 -0.000002814 0.000002312 0.000002406 11 6 -0.000002582 0.000001186 0.000001521 12 6 -0.000001442 -0.000000358 0.000000113 13 6 0.000000275 -0.000000041 -0.000000137 14 6 0.000000733 -0.000001322 -0.000001014 15 6 0.000002436 -0.000001071 -0.000001247 16 6 0.000000453 -0.000001710 -0.000001097 17 6 -0.000000414 -0.000002746 -0.000001696 18 6 0.000000104 -0.000001505 -0.000001238 19 6 0.000000090 0.000001088 0.000000840 20 6 -0.000000021 -0.000000869 -0.000000507 21 6 -0.000000822 -0.000001269 -0.000000739 22 6 -0.000000772 -0.000000647 -0.000000222 23 6 -0.000000070 0.000000526 0.000000294 24 6 0.000000732 0.000000959 0.000000356 25 6 0.000000717 0.000000269 0.000000021 26 6 0.000000504 0.000000359 0.000000081 27 6 0.000001237 0.000001479 0.000000670 28 6 0.000001651 0.000001797 0.000000887 29 6 0.000001207 0.000001165 0.000000425 30 6 0.000000534 -0.000000009 -0.000000147 31 6 0.000000234 -0.000000433 -0.000000194 32 1 -0.000003048 0.000003122 0.000002753 33 1 -0.000002313 0.000000829 0.000001063 34 1 0.000000581 0.000000471 0.000000217 35 1 0.000000357 -0.000001962 -0.000001392 36 1 -0.000000769 -0.000003411 -0.000002011 37 1 -0.000001420 -0.000002145 -0.000001096 38 1 -0.000001373 -0.000000997 -0.000000319 39 1 0.000001351 0.000001814 0.000000891 40 1 0.000001315 0.000000643 0.000000138 41 1 0.000001533 0.000002043 0.000000956 42 1 0.000001505 0.000001476 0.000000598 43 1 0.000000237 -0.000000600 -0.000000463 44 1 -0.000001879 -0.000001015 -0.000000278 45 1 -0.000001770 -0.000000671 -0.000000068 46 1 0.000002781 -0.000000345 -0.000000901 47 1 0.000002820 -0.000001901 -0.000001912 48 1 0.000002718 -0.000000839 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000043 Search for a local minimum. Step number 237 out of a maximum of 270 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 237 DE= 1.68D-11 DEPred=-9.83D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.90762795D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27211 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.018489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980899 6.702269 2 9 0 -2.021072 10.794851 2.824872 3 9 0 2.455998 9.486249 0.047732 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085113 11.153076 5.099841 6 7 0 2.101565 10.866816 5.939413 7 7 0 2.715612 12.471319 4.466385 8 7 0 -0.528668 7.361638 6.475025 9 7 0 3.815390 4.272253 11.916711 10 6 0 3.051865 11.684254 5.520925 11 6 0 1.469578 12.101878 4.227250 12 6 0 -0.145204 10.402451 5.142132 13 6 0 -0.085433 9.167044 4.200851 14 6 0 -1.387757 8.319435 4.369445 15 6 0 -1.374619 7.097056 3.444430 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201516 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763086 19 6 0 3.017362 4.743813 11.213990 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089397 6.421215 10.051807 22 6 0 0.857897 5.858342 10.892275 23 6 0 2.035994 5.322364 10.351027 24 6 0 2.253847 5.357330 8.966503 25 6 0 1.297094 5.919465 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343970 9.807273 0.734075 29 6 0 0.385399 10.606024 0.126389 30 6 0 -0.757884 10.929728 0.851251 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717442 5.999921 33 1 0 0.817818 12.487731 3.456413 34 1 0 0.858015 7.949087 5.349002 35 1 0 -2.243732 8.952915 4.122443 36 1 0 -2.739551 7.102780 8.976849 37 1 0 -0.985802 6.855615 10.483149 38 1 0 0.698115 5.838331 11.965388 39 1 0 3.166908 4.942165 8.552160 40 1 0 1.457189 5.942085 7.062406 41 1 0 1.969912 8.712420 2.474864 42 1 0 0.533514 10.963863 -0.886768 43 1 0 -1.539962 11.550725 0.427234 44 1 0 -0.972770 11.058203 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494573 6.482808 3.647957 47 1 0 -2.270157 6.489645 3.598489 48 1 0 -1.344990 7.410125 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411582 3.866807 5.493764 2.823403 0.000000 6 N 5.907174 5.167367 6.061641 3.048716 1.349074 7 N 7.601613 5.285951 5.338776 4.404489 2.190333 8 N 2.553900 5.228559 7.398127 2.731130 4.344009 9 N 9.345494 12.620226 13.034814 8.925612 10.063292 10 C 7.189297 5.813298 5.928079 3.984776 2.080283 11 C 6.561155 3.982413 5.028211 3.741043 1.345160 12 C 4.052711 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900264 2.441155 3.831199 15 C 3.744767 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308367 8.758312 4.030753 5.284955 19 C 8.184973 11.505572 12.144593 7.892481 9.066149 20 C 3.980358 7.582250 9.429883 4.688936 5.977458 21 C 4.701046 8.665370 10.768239 6.001727 6.949240 22 C 6.075625 9.886383 11.546417 6.880402 7.850995 23 C 6.760273 10.151399 11.120801 6.682553 7.904197 24 C 6.290454 9.249929 9.830224 5.534749 7.064536 25 C 4.973134 7.935800 8.914520 4.405276 6.053736 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980754 6.887602 6.546456 4.704042 3.122217 33 H 6.737331 3.365113 4.828212 4.230250 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221677 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427397 8.674016 11.298856 6.505021 7.192834 38 H 6.777672 10.747562 12.586817 7.899423 8.690915 39 H 7.115920 9.693859 9.668473 5.729892 7.404579 40 H 4.910861 7.321498 7.922396 3.570891 5.580728 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374235 44 H 4.113816 2.312373 6.121509 3.364315 2.072953 45 H 3.469331 3.842014 6.736500 2.721303 2.045092 46 H 4.222533 4.647728 5.539688 2.600253 5.139531 47 H 3.519092 4.381247 6.627521 3.931326 5.937969 48 H 4.645653 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377211 0.000000 9 N 9.063860 11.132905 7.617551 0.000000 10 C 1.321517 1.358158 5.693464 9.819716 0.000000 11 C 2.203699 1.321466 5.613853 11.222018 2.086058 12 C 2.428840 3.594595 3.342183 9.957939 3.465220 13 C 3.270288 4.339883 2.937314 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329339 6.704325 16 C 4.700646 6.391755 1.303979 8.880388 5.958214 17 C 5.980252 7.992144 2.304925 7.760409 7.300747 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133327 10.263313 6.471872 1.163200 8.976743 20 C 5.554452 7.784800 2.454832 5.389838 6.772975 21 C 6.440144 8.698780 3.724342 4.831487 7.622073 22 C 7.152787 9.406096 4.867706 3.508833 8.222296 23 C 7.085731 9.284312 5.075383 2.592364 8.052051 24 C 6.288155 8.430488 4.238762 3.509920 7.248366 25 C 5.472111 7.641833 2.858100 4.832864 6.568510 26 C 3.967342 4.235143 4.396090 11.257933 4.550651 27 C 4.298810 4.257278 5.160077 11.410079 4.602549 28 C 5.365830 4.786301 6.515091 12.719895 5.417923 29 C 6.066671 5.267331 7.187958 13.816411 6.113398 30 C 5.836935 5.245080 6.664131 13.699680 6.073661 31 C 4.857161 4.749573 5.331942 12.486019 5.343220 32 H 2.100370 2.150389 6.316523 9.512179 1.081578 33 H 3.231201 2.149868 6.099333 12.167833 3.146228 34 H 3.226166 4.967923 1.880402 8.087025 4.335206 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843273 8.883934 3.348751 7.721523 8.153147 37 H 6.801992 9.024303 4.065721 5.637403 8.015122 38 H 7.972935 10.212829 5.828340 3.488893 9.013660 39 H 6.562232 8.578193 4.881149 3.491349 7.393063 40 H 5.092083 7.138197 2.510732 5.649224 6.155620 41 H 4.081894 4.318743 4.905997 10.595724 4.391003 42 H 7.004638 5.974129 8.264396 14.814771 6.922397 43 H 6.641730 5.939035 7.426098 14.617251 6.859183 44 H 3.260948 3.970292 4.054736 10.892416 4.124868 45 H 2.521962 4.199696 2.742486 9.135005 3.758381 46 H 5.586612 6.843783 2.960712 9.583039 6.568125 47 H 6.614492 7.835276 3.473848 10.542463 7.681383 48 H 6.030953 6.810604 4.158689 11.273445 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611851 4.330138 4.227555 3.662337 4.346442 19 C 10.264078 8.881974 8.853047 8.890329 9.230022 20 C 7.309184 5.297181 5.226716 4.916640 5.465134 21 C 8.284069 6.321254 6.463225 6.130107 6.765055 22 C 9.153057 7.397248 7.524131 7.324428 7.873305 23 C 9.153321 7.595886 7.556896 7.515572 7.904611 24 C 8.280369 6.770118 6.534339 6.570258 6.832693 25 C 7.315899 5.579835 5.285411 5.210333 5.525040 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497786 5.047838 4.346676 5.135767 5.140032 30 C 4.211044 4.366356 3.844355 4.425841 4.668439 31 C 3.562089 3.092216 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819476 34 H 4.344883 2.658616 1.921397 2.477939 3.055815 35 H 4.869869 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685377 5.840863 4.953359 5.698309 37 H 8.525751 6.466306 6.754305 6.299342 7.053583 38 H 9.985287 8.252224 8.484239 8.258637 8.859308 39 H 8.535061 7.239689 6.881949 7.045994 7.166444 40 H 6.780952 5.113706 4.579142 4.582309 4.737388 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322074 6.092904 5.430977 6.189673 6.111665 43 H 4.878649 5.049173 4.694440 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770959 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645331 9.045845 31 C 4.513290 6.828554 6.574299 11.409046 7.713491 32 H 6.746701 7.906518 7.008219 8.765008 7.076460 33 H 5.678327 7.567052 7.153444 11.179725 8.001356 34 H 2.419865 4.139245 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081018 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830649 10.570262 43 H 6.509120 8.763070 8.638179 13.544643 9.826012 44 H 3.363227 5.083686 4.955438 9.800540 6.064514 45 H 2.555790 3.869164 3.483056 8.044727 4.413088 46 H 2.756332 4.799407 4.170784 8.520719 5.052548 47 H 2.703542 4.533562 4.422011 9.434068 5.597928 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952577 7.852904 6.652480 27 C 8.630679 9.525111 9.274491 8.063496 6.994391 28 C 10.016988 10.909599 10.633864 9.402273 8.360067 29 C 10.782021 11.775740 11.626898 10.449283 9.323768 30 C 10.267609 11.364501 11.379545 10.294633 9.076258 31 C 8.911620 10.034998 10.112533 9.078762 7.825613 32 H 7.833478 8.262540 7.985581 7.237027 6.752396 33 H 9.006934 9.962050 10.018090 9.125014 8.078419 34 H 5.034714 5.924448 5.771270 4.663889 3.474745 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312908 6.347461 42 H 11.860695 12.842018 12.663806 11.466460 10.364412 43 H 11.002200 12.151956 12.249963 11.210274 9.958383 44 H 7.010184 8.165096 8.485533 7.726571 6.498081 45 H 5.332093 6.430292 6.739185 6.041067 4.859690 46 H 6.416950 7.395896 7.258205 6.091588 4.864242 47 H 6.812174 7.961318 8.093346 7.110859 5.799154 48 H 7.819360 8.911870 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426512 6.208422 6.996529 7.068754 33 H 3.021514 3.488304 3.856529 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273021 9.075967 10.449142 11.099921 10.460584 38 H 9.977485 10.544072 11.929460 12.766777 12.311227 39 H 8.079417 8.103781 9.386950 10.526620 10.514700 40 H 5.843042 6.072497 7.416217 8.426708 8.268107 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428891 4.962745 4.917601 0.000000 35 H 2.820978 7.100333 4.723517 3.483239 0.000000 36 H 7.827505 8.709914 8.492807 5.178801 5.218629 37 H 9.080958 8.294879 9.184160 5.563704 6.814663 38 H 10.967064 9.010687 10.799606 6.946756 8.936827 39 H 9.377410 7.290256 9.403214 4.963143 8.061236 40 H 7.075570 6.407565 7.500498 2.706071 5.604043 41 H 3.371138 5.065891 4.067398 3.174849 4.530690 42 H 3.392059 7.756102 4.611532 6.933903 6.070354 43 H 2.137623 7.874467 3.951333 6.553312 4.571485 44 H 2.793322 5.162500 2.691724 3.639878 2.570029 45 H 4.094745 4.608420 3.796232 2.550677 3.053242 46 H 4.261333 7.302312 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747800 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735938 9.997395 7.251287 5.383604 42 H 11.086561 12.184458 13.837488 11.501694 9.447793 43 H 9.711804 11.111821 13.067878 11.482252 9.190499 44 H 5.969980 7.012824 8.966411 8.252754 6.073719 45 H 4.768280 5.425305 7.242670 6.626252 4.572198 46 H 5.815615 6.862954 8.427189 6.311199 3.969915 47 H 5.433509 7.012992 8.901677 7.516331 5.117778 48 H 6.732510 8.112566 9.909022 8.020443 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950425 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524345 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916232 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950114123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406171227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000027 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2585 446. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000144 -0.000003187 -0.000001953 2 9 -0.000000528 -0.000001473 -0.000000895 3 9 0.000002254 0.000002950 0.000001422 4 8 0.000000685 0.000000823 0.000000356 5 7 -0.000002216 0.000000747 0.000000946 6 7 -0.000002205 0.000001415 0.000001719 7 7 -0.000002989 0.000002213 0.000002295 8 7 0.000000467 -0.000000952 -0.000000847 9 7 -0.000000019 0.000001718 0.000001097 10 6 -0.000002766 0.000002412 0.000001979 11 6 -0.000002221 0.000001332 0.000001251 12 6 -0.000001482 -0.000000360 0.000000114 13 6 0.000000061 -0.000000180 -0.000000077 14 6 0.000000866 -0.000001243 -0.000001036 15 6 0.000002361 -0.000001078 -0.000001285 16 6 0.000000307 -0.000001650 -0.000001282 17 6 -0.000000427 -0.000002735 -0.000001697 18 6 -0.000000143 -0.000001557 -0.000000789 19 6 0.000000141 0.000001098 0.000000881 20 6 -0.000000039 -0.000000832 -0.000000576 21 6 -0.000000784 -0.000001331 -0.000000640 22 6 -0.000000917 -0.000000604 -0.000000234 23 6 -0.000000017 0.000000479 0.000000287 24 6 0.000000786 0.000000961 0.000000402 25 6 0.000000727 0.000000330 -0.000000001 26 6 0.000000612 0.000000272 0.000000075 27 6 0.000001292 0.000001431 0.000000640 28 6 0.000001526 0.000001890 0.000000786 29 6 0.000001256 0.000001107 0.000000490 30 6 0.000000551 -0.000000012 -0.000000125 31 6 0.000000211 -0.000000362 -0.000000435 32 1 -0.000003136 0.000003078 0.000002765 33 1 -0.000002308 0.000000825 0.000001104 34 1 0.000000543 0.000000488 0.000000157 35 1 0.000000421 -0.000001980 -0.000001379 36 1 -0.000000772 -0.000003383 -0.000002087 37 1 -0.000001407 -0.000002212 -0.000001095 38 1 -0.000001376 -0.000001036 -0.000000333 39 1 0.000001380 0.000001840 0.000000887 40 1 0.000001353 0.000000656 0.000000097 41 1 0.000001553 0.000002024 0.000000992 42 1 0.000001501 0.000001463 0.000000628 43 1 0.000000245 -0.000000609 -0.000000443 44 1 -0.000001860 -0.000001016 -0.000000190 45 1 -0.000001754 -0.000000690 0.000000002 46 1 0.000002842 -0.000000357 -0.000000881 47 1 0.000002848 -0.000001877 -0.000001899 48 1 0.000002723 -0.000000835 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000044 Search for a local minimum. Step number 238 out of a maximum of 270 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 238 DE= 4.23D-11 DEPred=-9.02D-12 R=-4.69D+00 Trust test=-4.69D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.83117757D-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= 2.67625261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.293443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980905 6.702274 2 9 0 -2.021070 10.794858 2.824872 3 9 0 2.455992 9.486233 0.047728 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085117 11.153080 5.099837 6 7 0 2.101570 10.866823 5.939410 7 7 0 2.715617 12.471317 4.466371 8 7 0 -0.528667 7.361644 6.475029 9 7 0 3.815388 4.272245 11.916712 10 6 0 3.051871 11.684257 5.520915 11 6 0 1.469583 12.101876 4.227239 12 6 0 -0.145200 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319441 4.369450 15 6 0 -1.374622 7.097061 3.444436 16 6 0 -1.518756 7.871981 5.797061 17 6 0 -2.201517 7.295683 8.059297 18 6 0 -0.887687 7.036534 7.763090 19 6 0 3.017361 4.743807 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089413 6.421182 10.051807 22 6 0 0.857881 5.858307 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253861 5.357359 8.966508 25 6 0 1.297108 5.919494 8.134991 26 6 0 0.058480 9.646032 2.765253 27 6 0 1.199047 9.328118 2.028190 28 6 0 1.343966 9.807263 0.734072 29 6 0 0.385397 10.606015 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021032 11.717446 5.999911 33 1 0 0.817823 12.487727 3.456402 34 1 0 0.858015 7.949090 5.349004 35 1 0 -2.243731 8.952922 4.122448 36 1 0 -2.739553 7.102783 8.976851 37 1 0 -0.985830 6.855557 10.483149 38 1 0 0.698087 5.838271 11.965385 39 1 0 3.166933 4.942217 8.552166 40 1 0 1.457215 5.942138 7.062414 41 1 0 1.969908 8.712414 2.474862 42 1 0 0.533510 10.963850 -0.886773 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972767 11.058209 4.869081 45 1 0 -0.281763 10.076406 6.174460 46 1 0 -0.494576 6.482813 3.647960 47 1 0 -2.270159 6.489651 3.598497 48 1 0 -1.344996 7.410128 2.397536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866806 5.493768 2.823403 0.000000 6 N 5.907180 5.167367 6.061647 3.048719 1.349074 7 N 7.601618 5.285947 5.338777 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345496 12.620233 13.034815 8.925616 10.063303 10 C 7.189302 5.813296 5.928082 3.984776 2.080283 11 C 6.561160 3.982410 5.028211 3.741040 1.345160 12 C 4.052714 3.007085 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744764 3.804663 5.649723 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298888 9.522402 4.944304 5.868550 18 C 2.542001 6.308372 8.758312 4.030755 5.284963 19 C 8.184975 11.505578 12.144594 7.892485 9.066158 20 C 3.980358 7.582255 9.429883 4.688939 5.977467 21 C 4.701045 8.665386 10.768250 6.001741 6.949272 22 C 6.075625 9.886398 11.546427 6.880414 7.851024 23 C 6.760274 10.151405 11.120802 6.682557 7.904206 24 C 6.290456 9.249925 9.830213 5.534741 7.064523 25 C 4.973136 7.935794 8.914508 4.405266 6.053719 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052140 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591259 1.356130 4.072672 3.683523 3.629770 32 H 7.980759 6.887600 6.546460 4.704042 3.122217 33 H 6.737335 3.365108 4.828211 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108189 36 H 2.451636 7.210720 10.602064 6.005779 6.787064 37 H 4.427397 8.674043 11.298876 6.505043 7.192883 38 H 6.777671 10.747583 12.586834 7.899441 8.690957 39 H 7.115922 9.693847 9.668453 5.729875 7.404550 40 H 4.910864 7.321483 7.922372 3.570864 5.580688 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014947 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113817 2.312376 6.121515 3.364315 2.072954 45 H 3.469337 3.842017 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539680 2.600253 5.139530 47 H 3.519088 4.381250 6.627516 3.931325 5.937969 48 H 4.645651 3.477943 4.927404 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377213 0.000000 9 N 9.063872 11.132918 7.617553 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596666 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700649 6.391756 1.303979 8.880390 5.958216 17 C 5.980261 7.992153 2.304925 7.760411 7.300757 18 C 5.189661 7.306779 1.376115 6.856586 6.492211 19 C 8.133339 10.263325 6.471873 1.163200 8.976756 20 C 5.554463 7.784809 2.454832 5.389839 6.772986 21 C 6.440181 8.698817 3.724345 4.831487 7.622112 22 C 7.152822 9.406131 4.867709 3.508834 8.222334 23 C 7.085743 9.284324 5.075385 2.592364 8.052064 24 C 6.288141 8.430471 4.238760 3.509921 7.248349 25 C 5.472093 7.641814 2.858097 4.832865 6.568491 26 C 3.967344 4.235140 4.396091 11.257938 4.550651 27 C 4.298814 4.257278 5.160077 11.410082 4.602551 28 C 5.365835 4.786300 6.515090 12.719897 5.417925 29 C 6.066674 5.267330 7.187959 13.816415 6.113399 30 C 5.836937 5.245077 6.664133 13.699685 6.073660 31 C 4.857163 4.749570 5.331944 12.486024 5.343219 32 H 2.100370 2.150389 6.316527 9.512195 1.081578 33 H 3.231202 2.149868 6.099334 12.167842 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090363 3.317868 10.925759 6.120401 36 H 6.843283 8.883944 3.348751 7.721527 8.153158 37 H 6.802048 9.024361 4.065728 5.637402 8.015182 38 H 7.972984 10.212881 5.828344 3.488893 9.013714 39 H 6.562199 8.578155 4.881146 3.491350 7.393025 40 H 5.092039 7.138150 2.510726 5.649224 6.155573 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004642 5.974128 8.264396 14.814774 6.922398 43 H 6.641731 5.939032 7.426100 14.617256 6.859182 44 H 3.260948 3.970294 4.054736 10.892421 4.124868 45 H 2.521960 4.199697 2.742488 9.135010 3.758380 46 H 5.586614 6.843779 2.960713 9.583040 6.568125 47 H 6.614494 7.835273 3.473846 10.542460 7.681382 48 H 6.030956 6.810601 4.158690 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159688 4.731842 4.781989 3.914749 4.692563 18 C 6.611857 4.330144 4.227558 3.662338 4.346441 19 C 10.264088 8.881980 8.853051 8.890330 9.230022 20 C 7.309192 5.297186 5.226719 4.916641 5.465133 21 C 8.284101 6.321278 6.463240 6.130112 6.765052 22 C 9.153088 7.397269 7.524144 7.324432 7.873301 23 C 9.153330 7.595892 7.556900 7.515574 7.904611 24 C 8.280355 6.770107 6.534332 6.570255 6.832696 25 C 7.315881 5.579821 5.285402 5.210330 5.525044 26 C 3.187442 2.502643 1.520225 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047841 4.346676 5.135766 5.140028 30 C 4.211041 4.366359 3.844356 4.425841 4.668437 31 C 3.562086 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803420 5.819471 34 H 4.344882 2.658616 1.921397 2.477938 3.055814 35 H 4.869866 2.746769 2.170311 1.093160 2.158534 36 H 8.078773 5.685383 5.840866 4.953358 5.698306 37 H 8.525803 6.466345 6.754329 6.299351 7.053578 38 H 9.985332 8.252254 8.484258 8.258643 8.859303 39 H 8.535028 7.239667 6.881934 7.045989 7.166449 40 H 6.780910 5.113673 4.579120 4.582302 4.737395 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111661 43 H 4.878646 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716914 10.206271 6.707144 27 C 4.869413 7.215877 6.518811 10.425983 7.312503 28 C 6.129793 8.516890 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864282 8.200385 7.933937 12.645336 9.045849 31 C 4.513292 6.828557 6.574303 11.409051 7.713495 32 H 6.746703 7.906528 7.008229 8.765024 7.076471 33 H 5.678327 7.567059 7.153449 11.179734 8.001363 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765875 4.026436 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763073 8.638183 13.544648 9.826016 44 H 3.363227 5.083689 4.955441 9.800544 6.064518 45 H 2.555792 3.869172 3.483062 8.044732 4.413094 46 H 2.756332 4.799406 4.170784 8.520720 5.052547 47 H 2.703540 4.533556 4.422007 9.434065 5.597923 48 H 3.435153 5.727326 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969655 9.001910 8.952580 7.852896 6.652471 27 C 8.630691 9.525123 9.274493 8.063487 6.994380 28 C 10.017001 10.909611 10.633866 9.402263 8.360056 29 C 10.782035 11.775753 11.626901 10.449274 9.323758 30 C 10.267624 11.364514 11.379549 10.294626 9.076250 31 C 8.911635 10.035012 10.112538 9.078756 7.825606 32 H 7.833520 8.262582 7.985596 7.237009 6.752376 33 H 9.006964 9.962078 10.018098 9.125000 8.078402 34 H 5.034727 5.924460 5.771274 4.663882 3.474735 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179280 8.957418 8.575011 7.312898 6.347449 42 H 11.860708 12.842030 12.663809 11.466451 10.364402 43 H 11.002215 12.151970 12.249968 11.210267 9.958376 44 H 7.010205 8.165115 8.485537 7.726559 6.498067 45 H 5.332118 6.430313 6.739190 6.041054 4.859674 46 H 6.416947 7.395893 7.258206 6.091592 4.864247 47 H 6.812162 7.961307 8.093342 7.110864 5.799159 48 H 7.819359 8.911868 8.890889 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426514 6.208425 6.996530 7.068753 33 H 3.021509 3.488301 3.856526 3.849266 3.420095 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273044 9.075989 10.449164 11.099945 10.460608 38 H 9.977504 10.544090 11.929478 12.766796 12.311247 39 H 8.079401 8.103763 9.386931 10.526602 10.514685 40 H 5.843021 6.072473 7.416194 8.426687 8.268088 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107766 5.412156 46 H 3.330315 3.686160 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962748 4.917599 0.000000 35 H 2.820979 7.100332 4.723514 3.483237 0.000000 36 H 7.827508 8.709925 8.492815 5.178804 5.218628 37 H 9.080983 8.294942 9.184208 5.563724 6.814673 38 H 10.967084 9.010746 10.799648 6.946772 8.936834 39 H 9.377396 7.290214 9.403183 4.963128 8.061231 40 H 7.075552 6.407516 7.500458 2.706044 5.604036 41 H 3.371138 5.065895 4.067396 3.174847 4.530688 42 H 3.392059 7.756103 4.611529 6.933902 6.070354 43 H 2.137623 7.874465 3.951329 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639877 2.570028 45 H 4.094748 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081857 7.766875 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324994 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756578 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735958 9.997412 7.251267 5.383578 42 H 11.086562 12.184482 13.837508 11.501676 9.447772 43 H 9.711807 11.111847 13.067898 11.482237 9.190481 44 H 5.969983 7.012860 8.966439 8.252732 6.073689 45 H 4.768287 5.425346 7.242701 6.626228 4.572164 46 H 5.815613 6.862949 8.427184 6.311206 3.969926 47 H 5.433503 7.012975 8.901662 7.516340 5.117793 48 H 6.732507 8.112564 9.909019 8.020447 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504921 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457589 6.095050 4.759627 4.397999 47 H 4.917459 6.927963 6.017023 4.916232 4.842945 48 H 3.562375 5.190800 4.589622 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945658081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401715344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3124 1510. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000333 -0.000003126 -0.000002075 2 9 -0.000000417 -0.000001553 -0.000000867 3 9 0.000002253 0.000002959 0.000001400 4 8 0.000000637 0.000000809 0.000000405 5 7 -0.000001949 0.000000695 0.000000983 6 7 -0.000002426 0.000001466 0.000001263 7 7 -0.000002762 0.000002335 0.000002052 8 7 0.000000405 -0.000000975 -0.000000595 9 7 0.000000023 0.000001717 0.000001127 10 6 -0.000002805 0.000002301 0.000002408 11 6 -0.000002596 0.000001164 0.000001507 12 6 -0.000001429 -0.000000339 0.000000109 13 6 0.000000266 -0.000000045 -0.000000137 14 6 0.000000740 -0.000001311 -0.000001024 15 6 0.000002429 -0.000001075 -0.000001253 16 6 0.000000435 -0.000001709 -0.000001110 17 6 -0.000000394 -0.000002747 -0.000001704 18 6 0.000000100 -0.000001515 -0.000001212 19 6 -0.000000046 0.000001171 0.000000721 20 6 -0.000000015 -0.000000867 -0.000000516 21 6 -0.000000799 -0.000001281 -0.000000744 22 6 -0.000000700 -0.000000683 -0.000000240 23 6 -0.000000046 0.000000513 0.000000303 24 6 0.000000728 0.000000953 0.000000445 25 6 0.000000718 0.000000267 0.000000051 26 6 0.000000511 0.000000354 0.000000068 27 6 0.000001233 0.000001478 0.000000675 28 6 0.000001650 0.000001796 0.000000889 29 6 0.000001213 0.000001163 0.000000421 30 6 0.000000527 -0.000000006 -0.000000143 31 6 0.000000226 -0.000000436 -0.000000190 32 1 -0.000003046 0.000003121 0.000002757 33 1 -0.000002309 0.000000832 0.000001067 34 1 0.000000584 0.000000471 0.000000209 35 1 0.000000359 -0.000001962 -0.000001393 36 1 -0.000000773 -0.000003409 -0.000002013 37 1 -0.000001424 -0.000002145 -0.000001091 38 1 -0.000001373 -0.000000996 -0.000000336 39 1 0.000001336 0.000001822 0.000000896 40 1 0.000001318 0.000000642 0.000000135 41 1 0.000001531 0.000002045 0.000000955 42 1 0.000001505 0.000001477 0.000000596 43 1 0.000000236 -0.000000599 -0.000000463 44 1 -0.000001879 -0.000001019 -0.000000272 45 1 -0.000001770 -0.000000674 -0.000000070 46 1 0.000002786 -0.000000346 -0.000000900 47 1 0.000002823 -0.000001899 -0.000001910 48 1 0.000002718 -0.000000837 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000042 Search for a local minimum. Step number 239 out of a maximum of 270 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 239 DE= -4.55D-12 DEPred=-8.29D-12 R= 5.48D-01 Trust test= 5.48D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.73637782D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001786 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 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-1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 -0.00000 0.00000 -0.00000 -0.00000 2.33854 D64 -0.80428 -0.00000 0.00000 0.00000 0.00000 -0.80428 D65 -1.81028 -0.00000 0.00000 -0.00000 -0.00000 -1.81029 D66 1.33009 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0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.226302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980899 6.702269 2 9 0 -2.021072 10.794851 2.824873 3 9 0 2.455998 9.486249 0.047732 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085113 11.153076 5.099841 6 7 0 2.101566 10.866816 5.939413 7 7 0 2.715611 12.471319 4.466384 8 7 0 -0.528667 7.361638 6.475025 9 7 0 3.815390 4.272252 11.916712 10 6 0 3.051866 11.684254 5.520924 11 6 0 1.469578 12.101878 4.227249 12 6 0 -0.145204 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319435 4.369445 15 6 0 -1.374619 7.097056 3.444430 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201517 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017362 4.743813 11.213990 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089397 6.421215 10.051807 22 6 0 0.857897 5.858341 10.892275 23 6 0 2.035993 5.322364 10.351027 24 6 0 2.253847 5.357330 8.966503 25 6 0 1.297094 5.919465 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028191 28 6 0 1.343970 9.807273 0.734075 29 6 0 0.385399 10.606024 0.126389 30 6 0 -0.757884 10.929729 0.851251 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717442 5.999921 33 1 0 0.817818 12.487731 3.456413 34 1 0 0.858015 7.949086 5.349002 35 1 0 -2.243732 8.952915 4.122443 36 1 0 -2.739551 7.102780 8.976849 37 1 0 -0.985802 6.855615 10.483149 38 1 0 0.698115 5.838331 11.965388 39 1 0 3.166908 4.942165 8.552160 40 1 0 1.457189 5.942085 7.062406 41 1 0 1.969912 8.712420 2.474863 42 1 0 0.533514 10.963863 -0.886768 43 1 0 -1.539962 11.550725 0.427234 44 1 0 -0.972770 11.058203 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494573 6.482808 3.647957 47 1 0 -2.270157 6.489645 3.598489 48 1 0 -1.344990 7.410125 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411582 3.866807 5.493764 2.823403 0.000000 6 N 5.907175 5.167367 6.061641 3.048716 1.349074 7 N 7.601613 5.285951 5.338776 4.404489 2.190333 8 N 2.553900 5.228559 7.398127 2.731130 4.344009 9 N 9.345494 12.620226 13.034814 8.925612 10.063293 10 C 7.189297 5.813298 5.928079 3.984776 2.080283 11 C 6.561155 3.982413 5.028211 3.741043 1.345160 12 C 4.052711 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744766 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308366 8.758312 4.030753 5.284955 19 C 8.184973 11.505572 12.144593 7.892482 9.066149 20 C 3.980358 7.582250 9.429883 4.688936 5.977458 21 C 4.701046 8.665370 10.768239 6.001727 6.949240 22 C 6.075625 9.886383 11.546417 6.880402 7.850995 23 C 6.760273 10.151399 11.120801 6.682553 7.904197 24 C 6.290454 9.249929 9.830224 5.534749 7.064536 25 C 4.973134 7.935799 8.914520 4.405276 6.053736 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980754 6.887602 6.546456 4.704042 3.122217 33 H 6.737331 3.365112 4.828213 4.230250 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221677 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787056 37 H 4.427397 8.674016 11.298856 6.505021 7.192834 38 H 6.777672 10.747562 12.586818 7.899423 8.690915 39 H 7.115920 9.693859 9.668474 5.729892 7.404579 40 H 4.910861 7.321498 7.922396 3.570890 5.580728 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374235 44 H 4.113816 2.312373 6.121509 3.364315 2.072953 45 H 3.469332 3.842014 6.736500 2.721303 2.045092 46 H 4.222533 4.647728 5.539688 2.600253 5.139531 47 H 3.519092 4.381247 6.627521 3.931326 5.937969 48 H 4.645653 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377211 0.000000 9 N 9.063860 11.132905 7.617552 0.000000 10 C 1.321517 1.358158 5.693464 9.819716 0.000000 11 C 2.203699 1.321466 5.613853 11.222018 2.086058 12 C 2.428840 3.594595 3.342183 9.957939 3.465220 13 C 3.270288 4.339883 2.937314 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329339 6.704325 16 C 4.700646 6.391755 1.303979 8.880388 5.958214 17 C 5.980252 7.992145 2.304925 7.760409 7.300748 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133327 10.263313 6.471872 1.163200 8.976743 20 C 5.554452 7.784800 2.454832 5.389838 6.772975 21 C 6.440145 8.698780 3.724342 4.831487 7.622074 22 C 7.152787 9.406096 4.867706 3.508833 8.222297 23 C 7.085731 9.284313 5.075383 2.592364 8.052052 24 C 6.288155 8.430488 4.238762 3.509920 7.248366 25 C 5.472111 7.641833 2.858100 4.832864 6.568511 26 C 3.967342 4.235143 4.396090 11.257934 4.550651 27 C 4.298809 4.257278 5.160078 11.410079 4.602549 28 C 5.365829 4.786301 6.515091 12.719895 5.417923 29 C 6.066671 5.267331 7.187958 13.816411 6.113398 30 C 5.836935 5.245080 6.664131 13.699681 6.073660 31 C 4.857161 4.749573 5.331942 12.486019 5.343220 32 H 2.100370 2.150389 6.316523 9.512179 1.081578 33 H 3.231201 2.149868 6.099333 12.167834 3.146228 34 H 3.226166 4.967924 1.880402 8.087025 4.335206 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843273 8.883934 3.348751 7.721523 8.153148 37 H 6.801993 9.024303 4.065721 5.637403 8.015123 38 H 7.972936 10.212829 5.828340 3.488893 9.013660 39 H 6.562232 8.578193 4.881150 3.491349 7.393064 40 H 5.092083 7.138197 2.510732 5.649224 6.155621 41 H 4.081894 4.318743 4.905997 10.595724 4.391003 42 H 7.004638 5.974129 8.264396 14.814771 6.922397 43 H 6.641730 5.939035 7.426098 14.617252 6.859183 44 H 3.260949 3.970292 4.054736 10.892416 4.124868 45 H 2.521962 4.199696 2.742486 9.135005 3.758381 46 H 5.586612 6.843783 2.960713 9.583039 6.568125 47 H 6.614492 7.835276 3.473848 10.542464 7.681383 48 H 6.030953 6.810604 4.158689 11.273445 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611851 4.330138 4.227555 3.662337 4.346442 19 C 10.264078 8.881974 8.853047 8.890329 9.230022 20 C 7.309184 5.297181 5.226716 4.916640 5.465134 21 C 8.284069 6.321254 6.463225 6.130107 6.765055 22 C 9.153057 7.397248 7.524131 7.324428 7.873305 23 C 9.153321 7.595886 7.556896 7.515572 7.904611 24 C 8.280370 6.770118 6.534339 6.570258 6.832693 25 C 7.315899 5.579835 5.285411 5.210333 5.525040 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497786 5.047838 4.346676 5.135767 5.140032 30 C 4.211043 4.366356 3.844355 4.425841 4.668439 31 C 3.562089 3.092216 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344884 2.658616 1.921397 2.477939 3.055815 35 H 4.869869 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685377 5.840864 4.953359 5.698309 37 H 8.525752 6.466306 6.754306 6.299342 7.053583 38 H 9.985287 8.252224 8.484240 8.258637 8.859308 39 H 8.535061 7.239689 6.881949 7.045994 7.166444 40 H 6.780952 5.113705 4.579142 4.582309 4.737388 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322074 6.092904 5.430977 6.189673 6.111665 43 H 4.878649 5.049173 4.694440 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425981 7.312501 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645331 9.045845 31 C 4.513290 6.828554 6.574299 11.409046 7.713491 32 H 6.746701 7.906518 7.008219 8.765009 7.076460 33 H 5.678327 7.567052 7.153444 11.179726 8.001356 34 H 2.419865 4.139245 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363227 5.083686 4.955438 9.800540 6.064514 45 H 2.555790 3.869164 3.483056 8.044727 4.413088 46 H 2.756332 4.799407 4.170784 8.520719 5.052548 47 H 2.703542 4.533562 4.422011 9.434068 5.597928 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952577 7.852904 6.652480 27 C 8.630679 9.525112 9.274491 8.063496 6.994391 28 C 10.016988 10.909599 10.633864 9.402273 8.360067 29 C 10.782021 11.775740 11.626898 10.449283 9.323768 30 C 10.267609 11.364501 11.379545 10.294633 9.076258 31 C 8.911620 10.034998 10.112533 9.078762 7.825613 32 H 7.833478 8.262541 7.985582 7.237027 6.752396 33 H 9.006934 9.962050 10.018090 9.125014 8.078419 34 H 5.034714 5.924448 5.771270 4.663889 3.474745 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312908 6.347461 42 H 11.860695 12.842018 12.663806 11.466460 10.364412 43 H 11.002200 12.151956 12.249963 11.210273 9.958383 44 H 7.010184 8.165096 8.485533 7.726571 6.498081 45 H 5.332093 6.430292 6.739185 6.041067 4.859690 46 H 6.416950 7.395896 7.258206 6.091588 4.864242 47 H 6.812174 7.961318 8.093346 7.110860 5.799154 48 H 7.819360 8.911870 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208422 6.996529 7.068754 33 H 3.021514 3.488305 3.856529 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100760 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273021 9.075968 10.449142 11.099921 10.460584 38 H 9.977485 10.544073 11.929460 12.766777 12.311227 39 H 8.079417 8.103781 9.386950 10.526620 10.514700 40 H 5.843042 6.072497 7.416217 8.426708 8.268107 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428891 4.962745 4.917601 0.000000 35 H 2.820978 7.100333 4.723517 3.483239 0.000000 36 H 7.827504 8.709914 8.492807 5.178801 5.218629 37 H 9.080958 8.294880 9.184160 5.563704 6.814663 38 H 10.967064 9.010688 10.799607 6.946756 8.936827 39 H 9.377410 7.290256 9.403214 4.963143 8.061236 40 H 7.075570 6.407565 7.500498 2.706071 5.604043 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756101 4.611532 6.933903 6.070354 43 H 2.137623 7.874466 3.951333 6.553312 4.571485 44 H 2.793322 5.162500 2.691724 3.639878 2.570029 45 H 4.094745 4.608420 3.796232 2.550677 3.053242 46 H 4.261332 7.302312 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747800 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188150 8.735938 9.997396 7.251287 5.383604 42 H 11.086561 12.184459 13.837488 11.501694 9.447793 43 H 9.711804 11.111821 13.067878 11.482252 9.190499 44 H 5.969980 7.012824 8.966411 8.252754 6.073718 45 H 4.768280 5.425305 7.242670 6.626252 4.572198 46 H 5.815615 6.862954 8.427189 6.311199 3.969915 47 H 5.433509 7.012992 8.901677 7.516331 5.117778 48 H 6.732510 8.112566 9.909022 8.020443 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950425 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916232 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949988291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406045395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000025 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2989 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2436 578. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000153 -0.000003178 -0.000001967 2 9 -0.000000519 -0.000001475 -0.000000904 3 9 0.000002258 0.000002949 0.000001417 4 8 0.000000679 0.000000829 0.000000359 5 7 -0.000002183 0.000000744 0.000000964 6 7 -0.000002242 0.000001434 0.000001675 7 7 -0.000002953 0.000002245 0.000002266 8 7 0.000000438 -0.000000939 -0.000000861 9 7 0.000000038 0.000001685 0.000001148 10 6 -0.000002769 0.000002383 0.000002020 11 6 -0.000002275 0.000001291 0.000001273 12 6 -0.000001464 -0.000000348 0.000000117 13 6 0.000000057 -0.000000168 -0.000000084 14 6 0.000000857 -0.000001246 -0.000001026 15 6 0.000002362 -0.000001083 -0.000001286 16 6 0.000000337 -0.000001665 -0.000001265 17 6 -0.000000440 -0.000002735 -0.000001688 18 6 -0.000000122 -0.000001549 -0.000000828 19 6 -0.000000157 0.000001273 0.000000619 20 6 -0.000000039 -0.000000830 -0.000000593 21 6 -0.000000769 -0.000001348 -0.000000564 22 6 -0.000000740 -0.000000686 -0.000000287 23 6 0.000000090 0.000000418 0.000000378 24 6 0.000000766 0.000000949 0.000000595 25 6 0.000000795 0.000000295 0.000000004 26 6 0.000000620 0.000000269 0.000000068 27 6 0.000001278 0.000001433 0.000000653 28 6 0.000001530 0.000001885 0.000000794 29 6 0.000001256 0.000001110 0.000000482 30 6 0.000000542 -0.000000011 -0.000000118 31 6 0.000000210 -0.000000365 -0.000000418 32 1 -0.000003127 0.000003084 0.000002763 33 1 -0.000002302 0.000000830 0.000001102 34 1 0.000000546 0.000000489 0.000000154 35 1 0.000000423 -0.000001984 -0.000001378 36 1 -0.000000782 -0.000003386 -0.000002071 37 1 -0.000001427 -0.000002201 -0.000001099 38 1 -0.000001397 -0.000001022 -0.000000375 39 1 0.000001338 0.000001863 0.000000876 40 1 0.000001343 0.000000662 0.000000087 41 1 0.000001552 0.000002025 0.000000989 42 1 0.000001501 0.000001464 0.000000625 43 1 0.000000246 -0.000000609 -0.000000445 44 1 -0.000001856 -0.000001021 -0.000000188 45 1 -0.000001754 -0.000000690 -0.000000008 46 1 0.000002838 -0.000000356 -0.000000883 47 1 0.000002848 -0.000001878 -0.000001900 48 1 0.000002722 -0.000000837 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000042 Search for a local minimum. Step number 240 out of a maximum of 270 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 240 DE= -5.87D-11 DEPred=-8.23D-12 R= 7.13D+00 Trust test= 7.13D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.73465792D-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= 2.67625261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00000 -0.00000 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66867 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.176191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980904 6.702273 2 9 0 -2.021070 10.794858 2.824872 3 9 0 2.455992 9.486233 0.047728 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085117 11.153080 5.099838 6 7 0 2.101570 10.866823 5.939410 7 7 0 2.715618 12.471316 4.466372 8 7 0 -0.528667 7.361644 6.475029 9 7 0 3.815388 4.272246 11.916712 10 6 0 3.051871 11.684256 5.520916 11 6 0 1.469583 12.101876 4.227240 12 6 0 -0.145200 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319441 4.369449 15 6 0 -1.374622 7.097061 3.444436 16 6 0 -1.518756 7.871981 5.797061 17 6 0 -2.201517 7.295683 8.059297 18 6 0 -0.887687 7.036534 7.763090 19 6 0 3.017361 4.743808 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089412 6.421183 10.051807 22 6 0 0.857881 5.858307 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253861 5.357359 8.966508 25 6 0 1.297108 5.919495 8.134991 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328118 2.028190 28 6 0 1.343966 9.807263 0.734072 29 6 0 0.385397 10.606015 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021032 11.717445 5.999911 33 1 0 0.817824 12.487727 3.456402 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952922 4.122448 36 1 0 -2.739553 7.102783 8.976851 37 1 0 -0.985830 6.855557 10.483149 38 1 0 0.698087 5.838272 11.965385 39 1 0 3.166934 4.942218 8.552166 40 1 0 1.457215 5.942138 7.062414 41 1 0 1.969908 8.712414 2.474862 42 1 0 0.533510 10.963850 -0.886773 43 1 0 -1.539961 11.550723 0.427231 44 1 0 -0.972767 11.058209 4.869081 45 1 0 -0.281763 10.076406 6.174460 46 1 0 -0.494576 6.482813 3.647960 47 1 0 -2.270160 6.489651 3.598497 48 1 0 -1.344996 7.410129 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866806 5.493768 2.823403 0.000000 6 N 5.907180 5.167367 6.061647 3.048719 1.349074 7 N 7.601618 5.285948 5.338778 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344012 9 N 9.345495 12.620232 13.034815 8.925616 10.063301 10 C 7.189302 5.813296 5.928083 3.984776 2.080283 11 C 6.561160 3.982410 5.028212 3.741040 1.345160 12 C 4.052715 3.007085 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744764 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298888 9.522402 4.944304 5.868550 18 C 2.542001 6.308372 8.758312 4.030755 5.284962 19 C 8.184974 11.505577 12.144594 7.892485 9.066157 20 C 3.980358 7.582255 9.429883 4.688939 5.977466 21 C 4.701045 8.665386 10.768250 6.001741 6.949271 22 C 6.075625 9.886398 11.546427 6.880414 7.851024 23 C 6.760274 10.151405 11.120802 6.682556 7.904205 24 C 6.290456 9.249925 9.830213 5.534741 7.064523 25 C 4.973136 7.935794 8.914508 4.405266 6.053719 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591259 1.356130 4.072672 3.683523 3.629770 32 H 7.980759 6.887600 6.546461 4.704042 3.122217 33 H 6.737335 3.365108 4.828211 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108189 36 H 2.451636 7.210720 10.602064 6.005779 6.787064 37 H 4.427397 8.674043 11.298876 6.505043 7.192883 38 H 6.777671 10.747583 12.586834 7.899441 8.690956 39 H 7.115922 9.693847 9.668453 5.729875 7.404549 40 H 4.910864 7.321483 7.922372 3.570864 5.580688 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014947 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113818 2.312376 6.121515 3.364315 2.072954 45 H 3.469337 3.842017 6.736501 2.721301 2.045092 46 H 4.222531 4.647729 5.539680 2.600253 5.139530 47 H 3.519087 4.381250 6.627516 3.931325 5.937969 48 H 4.645650 3.477942 4.927404 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132916 7.617553 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203700 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957945 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700649 6.391756 1.303979 8.880389 5.958216 17 C 5.980261 7.992153 2.304925 7.760411 7.300757 18 C 5.189661 7.306779 1.376115 6.856586 6.492210 19 C 8.133338 10.263323 6.471873 1.163200 8.976755 20 C 5.554462 7.784808 2.454832 5.389839 6.772985 21 C 6.440180 8.698816 3.724345 4.831487 7.622111 22 C 7.152821 9.406130 4.867709 3.508833 8.222333 23 C 7.085742 9.284322 5.075385 2.592364 8.052063 24 C 6.288140 8.430470 4.238760 3.509920 7.248348 25 C 5.472092 7.641813 2.858098 4.832864 6.568490 26 C 3.967345 4.235141 4.396091 11.257937 4.550651 27 C 4.298814 4.257278 5.160077 11.410082 4.602551 28 C 5.365835 4.786301 6.515090 12.719897 5.417926 29 C 6.066675 5.267330 7.187959 13.816414 6.113400 30 C 5.836937 5.245078 6.664133 13.699684 6.073661 31 C 4.857163 4.749570 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149868 6.099334 12.167841 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843282 8.883944 3.348751 7.721527 8.153158 37 H 6.802047 9.024360 4.065728 5.637402 8.015181 38 H 7.972983 10.212880 5.828344 3.488892 9.013713 39 H 6.562198 8.578154 4.881146 3.491350 7.393024 40 H 5.092038 7.138150 2.510726 5.649224 6.155572 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004642 5.974129 8.264396 14.814774 6.922399 43 H 6.641731 5.939033 7.426100 14.617256 6.859182 44 H 3.260948 3.970294 4.054736 10.892420 4.124868 45 H 2.521960 4.199697 2.742488 9.135009 3.758380 46 H 5.586614 6.843779 2.960714 9.583040 6.568124 47 H 6.614494 7.835273 3.473846 10.542460 7.681382 48 H 6.030956 6.810602 4.158690 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159688 4.731842 4.781989 3.914749 4.692563 18 C 6.611857 4.330144 4.227558 3.662338 4.346441 19 C 10.264087 8.881979 8.853050 8.890330 9.230022 20 C 7.309191 5.297186 5.226719 4.916641 5.465133 21 C 8.284101 6.321278 6.463240 6.130112 6.765052 22 C 9.153087 7.397269 7.524143 7.324432 7.873302 23 C 9.153329 7.595892 7.556900 7.515574 7.904611 24 C 8.280354 6.770107 6.534332 6.570256 6.832696 25 C 7.315880 5.579821 5.285402 5.210331 5.525044 26 C 3.187442 2.502643 1.520225 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047841 4.346676 5.135766 5.140028 30 C 4.211042 4.366359 3.844356 4.425841 4.668437 31 C 3.562086 3.092218 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803420 5.819471 34 H 4.344882 2.658616 1.921397 2.477938 3.055814 35 H 4.869866 2.746769 2.170311 1.093160 2.158534 36 H 8.078773 5.685383 5.840866 4.953358 5.698306 37 H 8.525803 6.466344 6.754329 6.299351 7.053579 38 H 9.985331 8.252254 8.484258 8.258643 8.859303 39 H 8.535028 7.239666 6.881934 7.045989 7.166449 40 H 6.780910 5.113673 4.579120 4.582303 4.737396 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111661 43 H 4.878647 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716914 10.206271 6.707144 27 C 4.869413 7.215877 6.518811 10.425983 7.312503 28 C 6.129793 8.516890 7.878091 11.758722 8.697227 29 C 6.577029 8.976721 8.525328 12.815137 9.497483 30 C 5.864282 8.200385 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574303 11.409051 7.713495 32 H 6.746703 7.906527 7.008228 8.765022 7.076470 33 H 5.678327 7.567059 7.153449 11.179733 8.001362 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026436 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763073 8.638183 13.544647 9.826016 44 H 3.363227 5.083690 4.955441 9.800544 6.064518 45 H 2.555792 3.869172 3.483061 8.044731 4.413093 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533556 4.422007 9.434065 5.597923 48 H 3.435153 5.727326 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969655 9.001910 8.952580 7.852896 6.652471 27 C 8.630691 9.525123 9.274493 8.063487 6.994380 28 C 10.017001 10.909610 10.633866 9.402263 8.360056 29 C 10.782035 11.775753 11.626901 10.449274 9.323758 30 C 10.267624 11.364514 11.379549 10.294626 9.076250 31 C 8.911635 10.035012 10.112538 9.078756 7.825606 32 H 7.833518 8.262580 7.985594 7.237008 6.752374 33 H 9.006964 9.962078 10.018098 9.124999 8.078402 34 H 5.034727 5.924460 5.771273 4.663882 3.474735 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179280 8.957418 8.575011 7.312898 6.347449 42 H 11.860708 12.842030 12.663809 11.466451 10.364402 43 H 11.002215 12.151970 12.249968 11.210267 9.958376 44 H 7.010205 8.165114 8.485537 7.726559 6.498067 45 H 5.332118 6.430313 6.739189 6.041054 4.859674 46 H 6.416947 7.395893 7.258206 6.091593 4.864247 47 H 6.812162 7.961307 8.093343 7.110864 5.799159 48 H 7.819359 8.911869 8.890889 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426514 6.208425 6.996530 7.068754 33 H 3.021509 3.488301 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273044 9.075989 10.449164 11.099945 10.460608 38 H 9.977504 10.544090 11.929478 12.766796 12.311247 39 H 8.079402 8.103763 9.386931 10.526602 10.514685 40 H 5.843021 6.072473 7.416194 8.426687 8.268088 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107766 5.412156 46 H 3.330315 3.686160 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100332 4.723514 3.483238 0.000000 36 H 7.827508 8.709925 8.492815 5.178804 5.218628 37 H 9.080983 8.294941 9.184208 5.563724 6.814673 38 H 10.967084 9.010745 10.799647 6.946772 8.936834 39 H 9.377396 7.290213 9.403182 4.963128 8.061231 40 H 7.075552 6.407514 7.500458 2.706044 5.604036 41 H 3.371138 5.065895 4.067396 3.174847 4.530688 42 H 3.392059 7.756103 4.611530 6.933902 6.070354 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639877 2.570028 45 H 4.094748 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302312 6.149640 2.621644 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081857 7.766875 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324994 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306759 0.000000 40 H 4.756578 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735958 9.997412 7.251267 5.383578 42 H 11.086562 12.184482 13.837507 11.501676 9.447772 43 H 9.711807 11.111846 13.067898 11.482237 9.190481 44 H 5.969983 7.012860 8.966439 8.252732 6.073689 45 H 4.768288 5.425346 7.242700 6.626228 4.572164 46 H 5.815613 6.862949 8.427184 6.311207 3.969926 47 H 5.433502 7.012975 8.901662 7.516340 5.117794 48 H 6.732506 8.112564 9.909020 8.020447 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504921 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457589 6.095050 4.759627 4.397999 47 H 4.917459 6.927963 6.017023 4.916232 4.842945 48 H 3.562375 5.190800 4.589622 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945963520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402020791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3503 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3085 753. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000312 -0.000003136 -0.000002061 2 9 -0.000000424 -0.000001551 -0.000000861 3 9 0.000002252 0.000002959 0.000001402 4 8 0.000000643 0.000000805 0.000000400 5 7 -0.000001970 0.000000708 0.000000972 6 7 -0.000002395 0.000001449 0.000001296 7 7 -0.000002787 0.000002315 0.000002068 8 7 0.000000429 -0.000000977 -0.000000608 9 7 0.000000004 0.000001729 0.000001110 10 6 -0.000002806 0.000002321 0.000002384 11 6 -0.000002557 0.000001187 0.000001489 12 6 -0.000001448 -0.000000354 0.000000105 13 6 0.000000265 -0.000000050 -0.000000135 14 6 0.000000746 -0.000001311 -0.000001025 15 6 0.000002430 -0.000001068 -0.000001250 16 6 0.000000410 -0.000001696 -0.000001125 17 6 -0.000000402 -0.000002743 -0.000001707 18 6 0.000000070 -0.000001521 -0.000001174 19 6 0.000000087 0.000001093 0.000000836 20 6 -0.000000021 -0.000000866 -0.000000507 21 6 -0.000000823 -0.000001267 -0.000000753 22 6 -0.000000797 -0.000000637 -0.000000221 23 6 -0.000000056 0.000000517 0.000000302 24 6 0.000000738 0.000000959 0.000000345 25 6 0.000000703 0.000000279 0.000000021 26 6 0.000000506 0.000000352 0.000000077 27 6 0.000001244 0.000001476 0.000000663 28 6 0.000001638 0.000001804 0.000000886 29 6 0.000001215 0.000001159 0.000000427 30 6 0.000000537 -0.000000008 -0.000000148 31 6 0.000000226 -0.000000430 -0.000000206 32 1 -0.000003054 0.000003118 0.000002755 33 1 -0.000002310 0.000000829 0.000001070 34 1 0.000000582 0.000000469 0.000000212 35 1 0.000000358 -0.000001960 -0.000001394 36 1 -0.000000761 -0.000003406 -0.000002028 37 1 -0.000001412 -0.000002152 -0.000001097 38 1 -0.000001373 -0.000000999 -0.000000316 39 1 0.000001357 0.000001813 0.000000890 40 1 0.000001319 0.000000642 0.000000136 41 1 0.000001532 0.000002044 0.000000957 42 1 0.000001504 0.000001476 0.000000601 43 1 0.000000236 -0.000000600 -0.000000461 44 1 -0.000001883 -0.000001013 -0.000000273 45 1 -0.000001769 -0.000000675 -0.000000060 46 1 0.000002789 -0.000000348 -0.000000899 47 1 0.000002822 -0.000001899 -0.000001910 48 1 0.000002719 -0.000000837 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000039 Search for a local minimum. Step number 241 out of a maximum of 270 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 241 DE= 1.46D-11 DEPred=-8.18D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.49127961D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.632109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980899 6.702269 2 9 0 -2.021072 10.794851 2.824873 3 9 0 2.455998 9.486248 0.047732 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085113 11.153076 5.099841 6 7 0 2.101566 10.866816 5.939413 7 7 0 2.715612 12.471319 4.466384 8 7 0 -0.528667 7.361639 6.475025 9 7 0 3.815390 4.272252 11.916712 10 6 0 3.051866 11.684254 5.520924 11 6 0 1.469578 12.101878 4.227249 12 6 0 -0.145203 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319436 4.369445 15 6 0 -1.374619 7.097056 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201517 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017362 4.743813 11.213990 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089398 6.421214 10.051807 22 6 0 0.857896 5.858340 10.892275 23 6 0 2.035993 5.322364 10.351027 24 6 0 2.253847 5.357331 8.966503 25 6 0 1.297094 5.919466 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328124 2.028191 28 6 0 1.343970 9.807273 0.734075 29 6 0 0.385399 10.606024 0.126388 30 6 0 -0.757884 10.929728 0.851251 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021027 11.717442 5.999920 33 1 0 0.817818 12.487731 3.456413 34 1 0 0.858015 7.949087 5.349002 35 1 0 -2.243732 8.952915 4.122443 36 1 0 -2.739551 7.102780 8.976849 37 1 0 -0.985803 6.855613 10.483149 38 1 0 0.698114 5.838329 11.965388 39 1 0 3.166909 4.942167 8.552160 40 1 0 1.457190 5.942087 7.062406 41 1 0 1.969912 8.712420 2.474863 42 1 0 0.533513 10.963862 -0.886768 43 1 0 -1.539962 11.550725 0.427234 44 1 0 -0.972770 11.058203 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494574 6.482808 3.647957 47 1 0 -2.270157 6.489645 3.598489 48 1 0 -1.344990 7.410125 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411583 3.866807 5.493764 2.823403 0.000000 6 N 5.907175 5.167367 6.061641 3.048716 1.349074 7 N 7.601613 5.285951 5.338776 4.404489 2.190333 8 N 2.553900 5.228559 7.398127 2.731130 4.344009 9 N 9.345494 12.620226 13.034814 8.925612 10.063293 10 C 7.189298 5.813297 5.928079 3.984776 2.080283 11 C 6.561156 3.982413 5.028211 3.741043 1.345160 12 C 4.052711 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744766 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944302 5.868543 18 C 2.542001 6.308367 8.758312 4.030753 5.284955 19 C 8.184973 11.505572 12.144593 7.892482 9.066149 20 C 3.980358 7.582250 9.429883 4.688936 5.977459 21 C 4.701046 8.665370 10.768239 6.001728 6.949241 22 C 6.075625 9.886383 11.546417 6.880402 7.850996 23 C 6.760273 10.151399 11.120801 6.682553 7.904197 24 C 6.290454 9.249929 9.830223 5.534749 7.064536 25 C 4.973134 7.935799 8.914519 4.405276 6.053735 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980754 6.887601 6.546456 4.704042 3.122217 33 H 6.737331 3.365112 4.828213 4.230250 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221677 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787057 37 H 4.427397 8.674017 11.298857 6.505022 7.192836 38 H 6.777672 10.747563 12.586818 7.899424 8.690917 39 H 7.115920 9.693858 9.668473 5.729891 7.404578 40 H 4.910861 7.321497 7.922396 3.570889 5.580727 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374235 44 H 4.113816 2.312373 6.121509 3.364315 2.072953 45 H 3.469332 3.842014 6.736500 2.721303 2.045092 46 H 4.222532 4.647728 5.539688 2.600253 5.139531 47 H 3.519092 4.381247 6.627521 3.931326 5.937969 48 H 4.645653 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414892 6.377211 0.000000 9 N 9.063860 11.132906 7.617551 0.000000 10 C 1.321517 1.358158 5.693464 9.819717 0.000000 11 C 2.203699 1.321466 5.613853 11.222018 2.086058 12 C 2.428840 3.594595 3.342183 9.957939 3.465220 13 C 3.270288 4.339883 2.937314 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329339 6.704325 16 C 4.700646 6.391755 1.303979 8.880388 5.958214 17 C 5.980253 7.992145 2.304925 7.760409 7.300748 18 C 5.189653 7.306772 1.376115 6.856585 6.492202 19 C 8.133328 10.263313 6.471872 1.163200 8.976743 20 C 5.554453 7.784800 2.454832 5.389838 6.772976 21 C 6.440146 8.698781 3.724342 4.831487 7.622075 22 C 7.152788 9.406097 4.867706 3.508833 8.222298 23 C 7.085731 9.284313 5.075383 2.592364 8.052052 24 C 6.288154 8.430487 4.238762 3.509920 7.248365 25 C 5.472110 7.641833 2.858100 4.832864 6.568510 26 C 3.967342 4.235143 4.396090 11.257934 4.550651 27 C 4.298809 4.257278 5.160078 11.410079 4.602549 28 C 5.365829 4.786301 6.515091 12.719895 5.417923 29 C 6.066671 5.267331 7.187958 13.816411 6.113398 30 C 5.836935 5.245080 6.664131 13.699680 6.073660 31 C 4.857161 4.749573 5.331942 12.486019 5.343220 32 H 2.100370 2.150389 6.316523 9.512180 1.081578 33 H 3.231201 2.149868 6.099333 12.167834 3.146228 34 H 3.226166 4.967924 1.880402 8.087025 4.335206 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843274 8.883935 3.348751 7.721523 8.153148 37 H 6.801995 9.024305 4.065722 5.637403 8.015125 38 H 7.972938 10.212831 5.828340 3.488893 9.013662 39 H 6.562231 8.578192 4.881149 3.491349 7.393062 40 H 5.092081 7.138195 2.510732 5.649224 6.155619 41 H 4.081894 4.318743 4.905997 10.595724 4.391003 42 H 7.004638 5.974129 8.264396 14.814771 6.922397 43 H 6.641729 5.939035 7.426098 14.617252 6.859183 44 H 3.260948 3.970292 4.054736 10.892416 4.124868 45 H 2.521962 4.199696 2.742486 9.135005 3.758381 46 H 5.586612 6.843783 2.960713 9.583039 6.568126 47 H 6.614492 7.835276 3.473848 10.542464 7.681383 48 H 6.030953 6.810604 4.158689 11.273445 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692566 18 C 6.611851 4.330138 4.227555 3.662337 4.346442 19 C 10.264078 8.881974 8.853047 8.890329 9.230022 20 C 7.309184 5.297181 5.226716 4.916640 5.465134 21 C 8.284070 6.321255 6.463226 6.130107 6.765055 22 C 9.153058 7.397249 7.524131 7.324428 7.873305 23 C 9.153321 7.595886 7.556896 7.515572 7.904611 24 C 8.280369 6.770117 6.534339 6.570257 6.832693 25 C 7.315898 5.579834 5.285410 5.210333 5.525041 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497786 5.047838 4.346676 5.135767 5.140032 30 C 4.211043 4.366356 3.844355 4.425841 4.668439 31 C 3.562089 3.092216 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344884 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685378 5.840864 4.953359 5.698309 37 H 8.525753 6.466307 6.754306 6.299342 7.053583 38 H 9.985289 8.252225 8.484240 8.258637 8.859308 39 H 8.535060 7.239688 6.881948 7.045994 7.166444 40 H 6.780951 5.113704 4.579142 4.582308 4.737388 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322074 6.092904 5.430977 6.189673 6.111664 43 H 4.878649 5.049173 4.694440 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814729 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032465 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645331 9.045845 31 C 4.513290 6.828554 6.574299 11.409046 7.713491 32 H 6.746701 7.906519 7.008220 8.765009 7.076460 33 H 5.678327 7.567052 7.153444 11.179726 8.001356 34 H 2.419865 4.139246 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763070 8.638179 13.544643 9.826012 44 H 3.363227 5.083686 4.955438 9.800540 6.064514 45 H 2.555790 3.869165 3.483056 8.044727 4.413088 46 H 2.756332 4.799407 4.170784 8.520719 5.052548 47 H 2.703542 4.533562 4.422011 9.434068 5.597928 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952577 7.852903 6.652480 27 C 8.630679 9.525112 9.274491 8.063496 6.994390 28 C 10.016989 10.909599 10.633864 9.402272 8.360067 29 C 10.782022 11.775740 11.626898 10.449282 9.323768 30 C 10.267610 11.364501 11.379545 10.294632 9.076258 31 C 8.911620 10.034999 10.112534 9.078762 7.825613 32 H 7.833480 8.262542 7.985582 7.237026 6.752395 33 H 9.006935 9.962051 10.018091 9.125013 8.078419 34 H 5.034715 5.924448 5.771270 4.663888 3.474745 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939962 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957408 8.575010 7.312908 6.347461 42 H 11.860695 12.842018 12.663806 11.466459 10.364411 43 H 11.002200 12.151956 12.249963 11.210273 9.958383 44 H 7.010184 8.165097 8.485533 7.726570 6.498081 45 H 5.332094 6.430292 6.739185 6.041066 4.859690 46 H 6.416950 7.395896 7.258206 6.091588 4.864242 47 H 6.812173 7.961318 8.093346 7.110860 5.799154 48 H 7.819360 8.911870 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208422 6.996528 7.068753 33 H 3.021514 3.488305 3.856529 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100760 36 H 7.271935 8.291476 9.588156 10.018417 9.197711 37 H 8.273022 9.075968 10.449143 11.099922 10.460585 38 H 9.977486 10.544073 11.929461 12.766778 12.311228 39 H 8.079417 8.103781 9.386949 10.526619 10.514699 40 H 5.843041 6.072496 7.416216 8.426707 8.268106 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330318 3.686166 4.787798 5.493333 5.259848 47 H 4.009939 4.749546 5.680971 6.004334 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962745 4.917601 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827505 8.709915 8.492808 5.178802 5.218629 37 H 9.080959 8.294882 9.184161 5.563705 6.814663 38 H 10.967065 9.010690 10.799608 6.946756 8.936827 39 H 9.377410 7.290254 9.403213 4.963142 8.061236 40 H 7.075570 6.407563 7.500496 2.706070 5.604043 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756101 4.611532 6.933903 6.070354 43 H 2.137623 7.874466 3.951333 6.553312 4.571485 44 H 2.793322 5.162500 2.691724 3.639877 2.570029 45 H 4.094745 4.608420 3.796232 2.550677 3.053242 46 H 4.261332 7.302313 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747800 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188150 8.735939 9.997396 7.251286 5.383603 42 H 11.086561 12.184459 13.837489 11.501694 9.447792 43 H 9.711804 11.111822 13.067878 11.482251 9.190498 44 H 5.969980 7.012825 8.966412 8.252753 6.073717 45 H 4.768280 5.425306 7.242671 6.626251 4.572197 46 H 5.815615 6.862954 8.427189 6.311200 3.969915 47 H 5.433509 7.012991 8.901677 7.516331 5.117779 48 H 6.732510 8.112566 9.909022 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950425 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524345 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916232 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949910862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405967972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000024 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3335 926. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000003180 -0.000001964 2 9 -0.000000533 -0.000001472 -0.000000896 3 9 0.000002256 0.000002949 0.000001421 4 8 0.000000682 0.000000832 0.000000360 5 7 -0.000002226 0.000000739 0.000000947 6 7 -0.000002200 0.000001419 0.000001717 7 7 -0.000002975 0.000002207 0.000002287 8 7 0.000000437 -0.000000933 -0.000000882 9 7 -0.000000027 0.000001723 0.000001091 10 6 -0.000002774 0.000002417 0.000001982 11 6 -0.000002214 0.000001342 0.000001261 12 6 -0.000001482 -0.000000378 0.000000114 13 6 0.000000052 -0.000000176 -0.000000079 14 6 0.000000856 -0.000001246 -0.000001018 15 6 0.000002363 -0.000001080 -0.000001281 16 6 0.000000345 -0.000001669 -0.000001257 17 6 -0.000000452 -0.000002732 -0.000001692 18 6 -0.000000122 -0.000001548 -0.000000827 19 6 0.000000119 0.000001110 0.000000861 20 6 -0.000000034 -0.000000834 -0.000000578 21 6 -0.000000783 -0.000001337 -0.000000607 22 6 -0.000000874 -0.000000622 -0.000000242 23 6 -0.000000020 0.000000482 0.000000289 24 6 0.000000779 0.000000958 0.000000441 25 6 0.000000755 0.000000316 -0.000000009 26 6 0.000000609 0.000000274 0.000000084 27 6 0.000001290 0.000001432 0.000000643 28 6 0.000001524 0.000001894 0.000000782 29 6 0.000001252 0.000001108 0.000000493 30 6 0.000000552 -0.000000014 -0.000000124 31 6 0.000000225 -0.000000362 -0.000000440 32 1 -0.000003135 0.000003078 0.000002765 33 1 -0.000002312 0.000000826 0.000001102 34 1 0.000000546 0.000000489 0.000000156 35 1 0.000000423 -0.000001985 -0.000001378 36 1 -0.000000780 -0.000003386 -0.000002070 37 1 -0.000001416 -0.000002204 -0.000001095 38 1 -0.000001378 -0.000001032 -0.000000341 39 1 0.000001371 0.000001842 0.000000885 40 1 0.000001347 0.000000656 0.000000097 41 1 0.000001555 0.000002022 0.000000993 42 1 0.000001501 0.000001463 0.000000629 43 1 0.000000246 -0.000000610 -0.000000443 44 1 -0.000001857 -0.000001015 -0.000000190 45 1 -0.000001751 -0.000000688 -0.000000005 46 1 0.000002836 -0.000000356 -0.000000884 47 1 0.000002849 -0.000001879 -0.000001901 48 1 0.000002722 -0.000000837 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 Search for a local minimum. Step number 242 out of a maximum of 270 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 242 DE= 2.46D-11 DEPred=-7.63D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.36284148D-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= 2.67625261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001603 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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-1.06305 D48 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00000 0.00000 2.03923 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00000 0.00000 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 -0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33854 0.00000 0.00000 0.00000 0.00000 2.33854 D64 -0.80428 0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 0.00000 0.00000 0.00000 0.00000 -1.81028 D66 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-0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.722983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980904 6.702273 2 9 0 -2.021070 10.794857 2.824872 3 9 0 2.455993 9.486234 0.047729 4 8 0 1.048788 8.394540 4.499217 5 7 0 1.085117 11.153080 5.099838 6 7 0 2.101570 10.866823 5.939410 7 7 0 2.715617 12.471317 4.466372 8 7 0 -0.528668 7.361643 6.475029 9 7 0 3.815388 4.272245 11.916712 10 6 0 3.051871 11.684257 5.520915 11 6 0 1.469582 12.101876 4.227240 12 6 0 -0.145200 10.402456 5.142133 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319441 4.369449 15 6 0 -1.374622 7.097060 3.444435 16 6 0 -1.518756 7.871981 5.797061 17 6 0 -2.201517 7.295683 8.059297 18 6 0 -0.887687 7.036533 7.763090 19 6 0 3.017361 4.743807 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089411 6.421185 10.051807 22 6 0 0.857882 5.858309 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253860 5.357357 8.966507 25 6 0 1.297107 5.919492 8.134990 26 6 0 0.058480 9.646032 2.765253 27 6 0 1.199047 9.328119 2.028190 28 6 0 1.343967 9.807263 0.734072 29 6 0 0.385397 10.606016 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900401 10.449183 2.143916 32 1 0 4.021032 11.717446 5.999911 33 1 0 0.817823 12.487727 3.456403 34 1 0 0.858015 7.949090 5.349004 35 1 0 -2.243731 8.952921 4.122448 36 1 0 -2.739553 7.102783 8.976851 37 1 0 -0.985828 6.855561 10.483149 38 1 0 0.698089 5.838275 11.965385 39 1 0 3.166932 4.942214 8.552166 40 1 0 1.457213 5.942134 7.062413 41 1 0 1.969908 8.712414 2.474863 42 1 0 0.533511 10.963851 -0.886773 43 1 0 -1.539961 11.550723 0.427231 44 1 0 -0.972768 11.058208 4.869081 45 1 0 -0.281763 10.076406 6.174460 46 1 0 -0.494576 6.482813 3.647960 47 1 0 -2.270160 6.489650 3.598497 48 1 0 -1.344996 7.410128 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866806 5.493768 2.823403 0.000000 6 N 5.907180 5.167367 6.061646 3.048719 1.349074 7 N 7.601618 5.285948 5.338777 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344012 9 N 9.345496 12.620232 13.034815 8.925616 10.063302 10 C 7.189302 5.813296 5.928081 3.984776 2.080283 11 C 6.561160 3.982410 5.028211 3.741040 1.345160 12 C 4.052714 3.007085 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744764 3.804662 5.649723 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298888 9.522402 4.944304 5.868550 18 C 2.542001 6.308372 8.758312 4.030755 5.284962 19 C 8.184974 11.505577 12.144594 7.892485 9.066158 20 C 3.980358 7.582255 9.429883 4.688939 5.977466 21 C 4.701045 8.665386 10.768249 6.001740 6.949270 22 C 6.075625 9.886397 11.546426 6.880413 7.851022 23 C 6.760274 10.151405 11.120802 6.682556 7.904205 24 C 6.290456 9.249925 9.830213 5.534741 7.064524 25 C 4.973136 7.935795 8.914508 4.405266 6.053720 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052140 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591259 1.356130 4.072672 3.683523 3.629769 32 H 7.980759 6.887600 6.546459 4.704042 3.122217 33 H 6.737335 3.365108 4.828211 4.230247 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108189 36 H 2.451636 7.210720 10.602064 6.005778 6.787064 37 H 4.427397 8.674041 11.298875 6.505042 7.192880 38 H 6.777671 10.747582 12.586833 7.899440 8.690954 39 H 7.115922 9.693848 9.668454 5.729876 7.404552 40 H 4.910864 7.321484 7.922374 3.570866 5.580691 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014946 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113817 2.312376 6.121515 3.364315 2.072954 45 H 3.469337 3.842017 6.736501 2.721301 2.045092 46 H 4.222531 4.647729 5.539680 2.600253 5.139530 47 H 3.519088 4.381249 6.627517 3.931325 5.937969 48 H 4.645651 3.477942 4.927405 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063871 11.132917 7.617553 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957945 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700649 6.391756 1.303979 8.880390 5.958216 17 C 5.980261 7.992153 2.304925 7.760411 7.300757 18 C 5.189661 7.306779 1.376115 6.856586 6.492210 19 C 8.133338 10.263324 6.471873 1.163200 8.976755 20 C 5.554462 7.784809 2.454832 5.389839 6.772985 21 C 6.440179 8.698814 3.724345 4.831487 7.622110 22 C 7.152819 9.406129 4.867708 3.508834 8.222332 23 C 7.085742 9.284323 5.075385 2.592364 8.052063 24 C 6.288142 8.430472 4.238760 3.509921 7.248350 25 C 5.472094 7.641815 2.858098 4.832865 6.568492 26 C 3.967344 4.235140 4.396091 11.257937 4.550651 27 C 4.298814 4.257277 5.160077 11.410081 4.602550 28 C 5.365834 4.786300 6.515090 12.719897 5.417925 29 C 6.066674 5.267329 7.187959 13.816414 6.113399 30 C 5.836936 5.245077 6.664133 13.699684 6.073660 31 C 4.857163 4.749570 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099334 12.167842 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090363 3.317868 10.925759 6.120401 36 H 6.843282 8.883944 3.348751 7.721527 8.153158 37 H 6.802045 9.024357 4.065728 5.637402 8.015178 38 H 7.972981 10.212877 5.828344 3.488893 9.013711 39 H 6.562201 8.578158 4.881146 3.491350 7.393028 40 H 5.092042 7.138154 2.510727 5.649224 6.155576 41 H 4.081899 4.318743 4.905996 10.595726 4.391005 42 H 7.004641 5.974127 8.264396 14.814774 6.922397 43 H 6.641731 5.939032 7.426100 14.617256 6.859182 44 H 3.260948 3.970294 4.054736 10.892420 4.124868 45 H 2.521960 4.199697 2.742488 9.135009 3.758380 46 H 5.586614 6.843780 2.960713 9.583040 6.568125 47 H 6.614494 7.835274 3.473846 10.542461 7.681382 48 H 6.030956 6.810602 4.158690 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411703 2.952777 2.505893 1.501818 2.481154 17 C 7.159688 4.731842 4.781989 3.914749 4.692563 18 C 6.611857 4.330143 4.227558 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890330 9.230022 20 C 7.309191 5.297186 5.226719 4.916641 5.465133 21 C 8.284099 6.321276 6.463239 6.130111 6.765052 22 C 9.153086 7.397268 7.524143 7.324432 7.873302 23 C 9.153330 7.595892 7.556900 7.515573 7.904611 24 C 8.280356 6.770108 6.534333 6.570256 6.832696 25 C 7.315882 5.579822 5.285402 5.210331 5.525044 26 C 3.187442 2.502643 1.520225 2.534738 3.002054 27 C 3.550034 3.557785 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047841 4.346676 5.135766 5.140029 30 C 4.211041 4.366358 3.844356 4.425841 4.668438 31 C 3.562086 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803420 5.819471 34 H 4.344882 2.658616 1.921397 2.477938 3.055814 35 H 4.869866 2.746769 2.170311 1.093160 2.158534 36 H 8.078772 5.685383 5.840866 4.953358 5.698306 37 H 8.525800 6.466342 6.754328 6.299351 7.053579 38 H 9.985329 8.252252 8.484257 8.258643 8.859303 39 H 8.535031 7.239668 6.881935 7.045990 7.166448 40 H 6.780913 5.113675 4.579122 4.582303 4.737395 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111661 43 H 4.878646 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206271 6.707144 27 C 4.869413 7.215877 6.518811 10.425983 7.312503 28 C 6.129793 8.516890 7.878091 11.758722 8.697227 29 C 6.577030 8.976721 8.525328 12.815137 9.497483 30 C 5.864282 8.200385 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574303 11.409051 7.713495 32 H 6.746703 7.906528 7.008228 8.765023 7.076471 33 H 5.678327 7.567058 7.153449 11.179733 8.001362 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763073 8.638183 13.544647 9.826016 44 H 3.363227 5.083689 4.955441 9.800544 6.064518 45 H 2.555792 3.869171 3.483061 8.044731 4.413093 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533557 4.422008 9.434066 5.597924 48 H 3.435153 5.727327 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001909 8.952580 7.852897 6.652472 27 C 8.630690 9.525122 9.274493 8.063487 6.994380 28 C 10.017000 10.909610 10.633866 9.402264 8.360057 29 C 10.782034 11.775752 11.626901 10.449274 9.323759 30 C 10.267623 11.364514 11.379548 10.294626 9.076251 31 C 8.911634 10.035011 10.112538 9.078756 7.825606 32 H 7.833517 8.262579 7.985595 7.237011 6.752377 33 H 9.006962 9.962076 10.018098 9.125001 8.078404 34 H 5.034726 5.924459 5.771273 4.663882 3.474736 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939959 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179279 8.957417 8.575011 7.312899 6.347450 42 H 11.860707 12.842029 12.663808 11.466451 10.364402 43 H 11.002214 12.151969 12.249967 11.210268 9.958377 44 H 7.010203 8.165113 8.485537 7.726560 6.498068 45 H 5.332116 6.430311 6.739189 6.041055 4.859675 46 H 6.416947 7.395893 7.258206 6.091592 4.864247 47 H 6.812163 7.961308 8.093343 7.110864 5.799159 48 H 7.819359 8.911869 8.890889 7.766404 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426513 6.208424 6.996529 7.068753 33 H 3.021509 3.488302 3.856527 3.849266 3.420095 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273043 9.075988 10.449162 11.099943 10.460607 38 H 9.977502 10.544089 11.929477 12.766795 12.311246 39 H 8.079402 8.103764 9.386932 10.526603 10.514686 40 H 5.843022 6.072474 7.416195 8.426688 8.268089 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902083 4.954014 4.025627 45 H 3.453068 4.465902 5.684475 6.107765 5.412156 46 H 3.330316 3.686160 4.787792 5.493328 5.259844 47 H 4.009939 4.749543 5.680968 6.004332 5.435864 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917599 0.000000 35 H 2.820979 7.100332 4.723514 3.483238 0.000000 36 H 7.827508 8.709925 8.492815 5.178804 5.218629 37 H 9.080982 8.294938 9.184205 5.563723 6.814673 38 H 10.967083 9.010743 10.799645 6.946771 8.936834 39 H 9.377397 7.290217 9.403185 4.963129 8.061231 40 H 7.075553 6.407519 7.500461 2.706046 5.604037 41 H 3.371138 5.065894 4.067396 3.174847 4.530688 42 H 3.392059 7.756102 4.611530 6.933902 6.070354 43 H 2.137623 7.874465 3.951329 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639877 2.570028 45 H 4.094748 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302313 6.149641 2.621644 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081857 7.766875 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735956 9.997410 7.251268 5.383579 42 H 11.086563 12.184480 13.837506 11.501677 9.447773 43 H 9.711807 11.111845 13.067897 11.482238 9.190482 44 H 5.969983 7.012857 8.966437 8.252733 6.073691 45 H 4.768287 5.425344 7.242698 6.626229 4.572166 46 H 5.815613 6.862950 8.427185 6.311206 3.969925 47 H 5.433503 7.012976 8.901664 7.516339 5.117793 48 H 6.732507 8.112564 9.909020 8.020447 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540651 7.163326 6.065254 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759627 4.397999 47 H 4.917459 6.927964 6.017023 4.916231 4.842945 48 H 3.562375 5.190801 4.589622 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945890106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401947362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3057 1692. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000327 -0.000003129 -0.000002061 2 9 -0.000000413 -0.000001554 -0.000000866 3 9 0.000002254 0.000002958 0.000001400 4 8 0.000000647 0.000000802 0.000000406 5 7 -0.000001966 0.000000718 0.000000978 6 7 -0.000002413 0.000001455 0.000001285 7 7 -0.000002783 0.000002334 0.000002066 8 7 0.000000442 -0.000000994 -0.000000568 9 7 0.000000037 0.000001708 0.000001139 10 6 -0.000002798 0.000002305 0.000002391 11 6 -0.000002580 0.000001154 0.000001486 12 6 -0.000001430 -0.000000327 0.000000105 13 6 0.000000262 -0.000000048 -0.000000134 14 6 0.000000755 -0.000001301 -0.000001041 15 6 0.000002423 -0.000001075 -0.000001258 16 6 0.000000388 -0.000001694 -0.000001134 17 6 -0.000000363 -0.000002749 -0.000001719 18 6 0.000000072 -0.000001528 -0.000001153 19 6 -0.000000036 0.000001167 0.000000730 20 6 -0.000000022 -0.000000861 -0.000000524 21 6 -0.000000801 -0.000001277 -0.000000770 22 6 -0.000000741 -0.000000665 -0.000000232 23 6 -0.000000038 0.000000507 0.000000306 24 6 0.000000733 0.000000954 0.000000413 25 6 0.000000696 0.000000281 0.000000056 26 6 0.000000517 0.000000347 0.000000057 27 6 0.000001236 0.000001475 0.000000673 28 6 0.000001644 0.000001797 0.000000893 29 6 0.000001220 0.000001159 0.000000418 30 6 0.000000524 -0.000000004 -0.000000141 31 6 0.000000211 -0.000000433 -0.000000191 32 1 -0.000003048 0.000003119 0.000002759 33 1 -0.000002305 0.000000832 0.000001073 34 1 0.000000580 0.000000469 0.000000205 35 1 0.000000359 -0.000001957 -0.000001395 36 1 -0.000000765 -0.000003403 -0.000002031 37 1 -0.000001416 -0.000002152 -0.000001093 38 1 -0.000001372 -0.000000999 -0.000000330 39 1 0.000001343 0.000001820 0.000000896 40 1 0.000001323 0.000000641 0.000000136 41 1 0.000001529 0.000002047 0.000000955 42 1 0.000001505 0.000001478 0.000000595 43 1 0.000000234 -0.000000598 -0.000000462 44 1 -0.000001883 -0.000001019 -0.000000268 45 1 -0.000001770 -0.000000679 -0.000000063 46 1 0.000002794 -0.000000348 -0.000000896 47 1 0.000002823 -0.000001896 -0.000001907 48 1 0.000002719 -0.000000835 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000040 Search for a local minimum. Step number 243 out of a maximum of 270 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 243 DE= 7.73D-12 DEPred=-6.72D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.35560290D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001631 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27211 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00000 0.00000 2.58211 D16 0.53274 0.00000 0.00000 0.00000 0.00000 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 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0.00775 D84 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.893606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980899 6.702269 2 9 0 -2.021072 10.794851 2.824873 3 9 0 2.455998 9.486248 0.047732 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085113 11.153076 5.099841 6 7 0 2.101566 10.866816 5.939413 7 7 0 2.715611 12.471320 4.466384 8 7 0 -0.528667 7.361638 6.475025 9 7 0 3.815389 4.272252 11.916712 10 6 0 3.051866 11.684254 5.520924 11 6 0 1.469577 12.101878 4.227249 12 6 0 -0.145203 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319435 4.369445 15 6 0 -1.374619 7.097056 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201517 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017362 4.743812 11.213990 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089397 6.421214 10.051807 22 6 0 0.857896 5.858341 10.892275 23 6 0 2.035993 5.322363 10.351027 24 6 0 2.253847 5.357331 8.966503 25 6 0 1.297094 5.919465 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028191 28 6 0 1.343970 9.807273 0.734075 29 6 0 0.385399 10.606024 0.126389 30 6 0 -0.757884 10.929728 0.851251 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717443 5.999920 33 1 0 0.817817 12.487731 3.456413 34 1 0 0.858015 7.949086 5.349002 35 1 0 -2.243732 8.952915 4.122443 36 1 0 -2.739551 7.102780 8.976849 37 1 0 -0.985803 6.855614 10.483149 38 1 0 0.698114 5.838330 11.965388 39 1 0 3.166908 4.942166 8.552160 40 1 0 1.457190 5.942086 7.062406 41 1 0 1.969912 8.712420 2.474863 42 1 0 0.533514 10.963863 -0.886768 43 1 0 -1.539962 11.550725 0.427234 44 1 0 -0.972770 11.058203 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494573 6.482808 3.647957 47 1 0 -2.270157 6.489645 3.598489 48 1 0 -1.344990 7.410125 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411582 3.866807 5.493764 2.823403 0.000000 6 N 5.907175 5.167367 6.061641 3.048716 1.349074 7 N 7.601613 5.285950 5.338776 4.404490 2.190333 8 N 2.553900 5.228559 7.398127 2.731130 4.344009 9 N 9.345494 12.620227 13.034814 8.925613 10.063293 10 C 7.189297 5.813297 5.928078 3.984776 2.080283 11 C 6.561155 3.982413 5.028211 3.741043 1.345160 12 C 4.052711 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744766 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198738 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944302 5.868543 18 C 2.542001 6.308367 8.758312 4.030753 5.284955 19 C 8.184973 11.505572 12.144593 7.892482 9.066149 20 C 3.980358 7.582250 9.429883 4.688936 5.977459 21 C 4.701046 8.665370 10.768239 6.001728 6.949241 22 C 6.075625 9.886383 11.546417 6.880402 7.850996 23 C 6.760273 10.151399 11.120801 6.682553 7.904197 24 C 6.290454 9.249929 9.830224 5.534749 7.064537 25 C 4.973134 7.935799 8.914520 4.405276 6.053736 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980754 6.887601 6.546455 4.704042 3.122217 33 H 6.737331 3.365112 4.828213 4.230251 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221677 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787057 37 H 4.427397 8.674017 11.298856 6.505022 7.192835 38 H 6.777672 10.747563 12.586818 7.899424 8.690917 39 H 7.115920 9.693858 9.668473 5.729892 7.404579 40 H 4.910861 7.321498 7.922396 3.570890 5.580728 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374235 44 H 4.113815 2.312373 6.121509 3.364315 2.072953 45 H 3.469332 3.842014 6.736500 2.721303 2.045092 46 H 4.222533 4.647728 5.539688 2.600253 5.139531 47 H 3.519092 4.381247 6.627521 3.931326 5.937969 48 H 4.645653 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377211 0.000000 9 N 9.063861 11.132906 7.617552 0.000000 10 C 1.321517 1.358158 5.693464 9.819718 0.000000 11 C 2.203699 1.321466 5.613853 11.222019 2.086058 12 C 2.428840 3.594595 3.342183 9.957940 3.465220 13 C 3.270288 4.339883 2.937315 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329339 6.704325 16 C 4.700646 6.391755 1.303979 8.880388 5.958214 17 C 5.980253 7.992145 2.304925 7.760409 7.300748 18 C 5.189653 7.306773 1.376115 6.856585 6.492203 19 C 8.133328 10.263314 6.471872 1.163200 8.976744 20 C 5.554453 7.784801 2.454832 5.389838 6.772976 21 C 6.440146 8.698781 3.724342 4.831487 7.622075 22 C 7.152789 9.406097 4.867706 3.508834 8.222298 23 C 7.085732 9.284314 5.075383 2.592364 8.052053 24 C 6.288155 8.430488 4.238761 3.509920 7.248366 25 C 5.472111 7.641834 2.858100 4.832864 6.568511 26 C 3.967342 4.235143 4.396090 11.257934 4.550651 27 C 4.298809 4.257278 5.160078 11.410079 4.602549 28 C 5.365829 4.786301 6.515091 12.719895 5.417923 29 C 6.066670 5.267331 7.187958 13.816411 6.113398 30 C 5.836934 5.245080 6.664131 13.699681 6.073660 31 C 4.857161 4.749573 5.331942 12.486019 5.343219 32 H 2.100370 2.150389 6.316524 9.512181 1.081578 33 H 3.231201 2.149868 6.099333 12.167834 3.146228 34 H 3.226166 4.967924 1.880402 8.087025 4.335206 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843274 8.883935 3.348751 7.721523 8.153148 37 H 6.801994 9.024305 4.065722 5.637403 8.015124 38 H 7.972937 10.212831 5.828340 3.488893 9.013662 39 H 6.562232 8.578193 4.881149 3.491349 7.393064 40 H 5.092083 7.138197 2.510732 5.649224 6.155620 41 H 4.081894 4.318743 4.905997 10.595725 4.391003 42 H 7.004638 5.974128 8.264396 14.814771 6.922396 43 H 6.641729 5.939034 7.426098 14.617252 6.859182 44 H 3.260949 3.970292 4.054736 10.892416 4.124868 45 H 2.521962 4.199696 2.742486 9.135005 3.758381 46 H 5.586612 6.843784 2.960713 9.583039 6.568126 47 H 6.614492 7.835276 3.473848 10.542463 7.681383 48 H 6.030953 6.810604 4.158689 11.273445 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611851 4.330138 4.227555 3.662337 4.346442 19 C 10.264079 8.881974 8.853047 8.890329 9.230022 20 C 7.309184 5.297181 5.226716 4.916640 5.465134 21 C 8.284070 6.321255 6.463225 6.130107 6.765055 22 C 9.153058 7.397249 7.524131 7.324428 7.873304 23 C 9.153322 7.595887 7.556896 7.515572 7.904611 24 C 8.280370 6.770118 6.534339 6.570257 6.832693 25 C 7.315899 5.579835 5.285410 5.210333 5.525040 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631872 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497786 5.047838 4.346676 5.135767 5.140032 30 C 4.211043 4.366356 3.844355 4.425841 4.668439 31 C 3.562089 3.092216 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344884 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685377 5.840864 4.953359 5.698309 37 H 8.525753 6.466307 6.754306 6.299342 7.053583 38 H 9.985288 8.252224 8.484240 8.258637 8.859308 39 H 8.535061 7.239689 6.881948 7.045994 7.166444 40 H 6.780952 5.113705 4.579142 4.582309 4.737388 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322073 6.092904 5.430977 6.189673 6.111665 43 H 4.878649 5.049173 4.694440 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032465 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707141 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645332 9.045845 31 C 4.513290 6.828554 6.574299 11.409046 7.713491 32 H 6.746701 7.906519 7.008220 8.765010 7.076461 33 H 5.678327 7.567052 7.153444 11.179726 8.001356 34 H 2.419865 4.139245 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363227 5.083686 4.955438 9.800540 6.064514 45 H 2.555790 3.869164 3.483056 8.044728 4.413088 46 H 2.756332 4.799407 4.170784 8.520719 5.052548 47 H 2.703542 4.533562 4.422011 9.434068 5.597928 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001898 8.952577 7.852904 6.652480 27 C 8.630679 9.525112 9.274491 8.063496 6.994391 28 C 10.016988 10.909599 10.633864 9.402273 8.360067 29 C 10.782022 11.775740 11.626898 10.449283 9.323768 30 C 10.267610 11.364501 11.379545 10.294633 9.076258 31 C 8.911620 10.034999 10.112534 9.078762 7.825613 32 H 7.833480 8.262542 7.985583 7.237027 6.752396 33 H 9.006935 9.962051 10.018091 9.125014 8.078419 34 H 5.034715 5.924448 5.771270 4.663889 3.474745 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939962 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312908 6.347461 42 H 11.860695 12.842018 12.663806 11.466460 10.364412 43 H 11.002200 12.151956 12.249963 11.210273 9.958383 44 H 7.010184 8.165096 8.485533 7.726570 6.498081 45 H 5.332093 6.430292 6.739185 6.041066 4.859690 46 H 6.416950 7.395896 7.258205 6.091588 4.864242 47 H 6.812173 7.961318 8.093346 7.110860 5.799154 48 H 7.819360 8.911870 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208422 6.996528 7.068753 33 H 3.021514 3.488305 3.856529 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100760 36 H 7.271935 8.291476 9.588156 10.018417 9.197711 37 H 8.273022 9.075968 10.449142 11.099922 10.460584 38 H 9.977486 10.544073 11.929461 12.766778 12.311228 39 H 8.079417 8.103781 9.386950 10.526619 10.514700 40 H 5.843041 6.072496 7.416216 8.426708 8.268107 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787798 5.493333 5.259848 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962746 4.917602 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709915 8.492807 5.178802 5.218629 37 H 9.080959 8.294882 9.184161 5.563705 6.814663 38 H 10.967064 9.010690 10.799608 6.946756 8.936827 39 H 9.377410 7.290256 9.403214 4.963142 8.061236 40 H 7.075570 6.407565 7.500497 2.706070 5.604043 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756101 4.611532 6.933903 6.070354 43 H 2.137623 7.874466 3.951333 6.553312 4.571485 44 H 2.793322 5.162500 2.691724 3.639878 2.570029 45 H 4.094745 4.608420 3.796232 2.550677 3.053242 46 H 4.261332 7.302313 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747800 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188150 8.735938 9.997396 7.251287 5.383604 42 H 11.086561 12.184459 13.837489 11.501694 9.447793 43 H 9.711804 11.111822 13.067878 11.482252 9.190498 44 H 5.969980 7.012825 8.966412 8.252754 6.073718 45 H 4.768280 5.425305 7.242671 6.626252 4.572197 46 H 5.815615 6.862954 8.427189 6.311199 3.969915 47 H 5.433509 7.012991 8.901677 7.516331 5.117778 48 H 6.732510 8.112566 9.909022 8.020443 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950425 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916232 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949843871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405900976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1102 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1102 583. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000174 -0.000003167 -0.000001982 2 9 -0.000000512 -0.000001478 -0.000000910 3 9 0.000002261 0.000002949 0.000001414 4 8 0.000000672 0.000000836 0.000000365 5 7 -0.000002153 0.000000738 0.000000972 6 7 -0.000002273 0.000001453 0.000001636 7 7 -0.000002922 0.000002267 0.000002236 8 7 0.000000402 -0.000000931 -0.000000858 9 7 0.000000035 0.000001687 0.000001145 10 6 -0.000002770 0.000002358 0.000002061 11 6 -0.000002326 0.000001265 0.000001299 12 6 -0.000001448 -0.000000343 0.000000119 13 6 0.000000058 -0.000000157 -0.000000090 14 6 0.000000845 -0.000001250 -0.000001019 15 6 0.000002364 -0.000001087 -0.000001285 16 6 0.000000377 -0.000001682 -0.000001242 17 6 -0.000000441 -0.000002739 -0.000001681 18 6 -0.000000083 -0.000001542 -0.000000879 19 6 -0.000000160 0.000001274 0.000000617 20 6 -0.000000038 -0.000000831 -0.000000598 21 6 -0.000000767 -0.000001350 -0.000000564 22 6 -0.000000723 -0.000000693 -0.000000284 23 6 0.000000084 0.000000423 0.000000372 24 6 0.000000758 0.000000950 0.000000598 25 6 0.000000799 0.000000291 0.000000009 26 6 0.000000624 0.000000270 0.000000065 27 6 0.000001266 0.000001436 0.000000663 28 6 0.000001535 0.000001880 0.000000800 29 6 0.000001254 0.000001113 0.000000476 30 6 0.000000537 -0.000000011 -0.000000115 31 6 0.000000214 -0.000000370 -0.000000403 32 1 -0.000003118 0.000003089 0.000002762 33 1 -0.000002299 0.000000835 0.000001100 34 1 0.000000550 0.000000490 0.000000152 35 1 0.000000422 -0.000001987 -0.000001377 36 1 -0.000000792 -0.000003389 -0.000002055 37 1 -0.000001432 -0.000002196 -0.000001095 38 1 -0.000001397 -0.000001021 -0.000000376 39 1 0.000001334 0.000001863 0.000000878 40 1 0.000001341 0.000000660 0.000000093 41 1 0.000001552 0.000002026 0.000000987 42 1 0.000001502 0.000001465 0.000000623 43 1 0.000000246 -0.000000608 -0.000000447 44 1 -0.000001853 -0.000001026 -0.000000187 45 1 -0.000001753 -0.000000688 -0.000000019 46 1 0.000002832 -0.000000354 -0.000000885 47 1 0.000002848 -0.000001879 -0.000001901 48 1 0.000002722 -0.000000838 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000039 Search for a local minimum. Step number 244 out of a maximum of 270 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 244 DE= -6.82D-12 DEPred=-6.89D-12 R= 9.89D-01 Trust test= 9.89D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.35210474D-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= 2.67625261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001652 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.047952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980904 6.702273 2 9 0 -2.021070 10.794857 2.824872 3 9 0 2.455992 9.486234 0.047728 4 8 0 1.048788 8.394540 4.499217 5 7 0 1.085117 11.153080 5.099838 6 7 0 2.101570 10.866822 5.939411 7 7 0 2.715618 12.471316 4.466373 8 7 0 -0.528667 7.361643 6.475029 9 7 0 3.815388 4.272246 11.916712 10 6 0 3.051871 11.684256 5.520916 11 6 0 1.469583 12.101876 4.227240 12 6 0 -0.145200 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319441 4.369449 15 6 0 -1.374622 7.097060 3.444435 16 6 0 -1.518756 7.871981 5.797061 17 6 0 -2.201517 7.295683 8.059296 18 6 0 -0.887687 7.036533 7.763090 19 6 0 3.017361 4.743808 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089412 6.421184 10.051807 22 6 0 0.857882 5.858309 10.892274 23 6 0 2.035993 5.322361 10.351028 24 6 0 2.253860 5.357358 8.966508 25 6 0 1.297107 5.919493 8.134990 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328119 2.028190 28 6 0 1.343966 9.807263 0.734072 29 6 0 0.385397 10.606016 0.126385 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021032 11.717445 5.999912 33 1 0 0.817824 12.487727 3.456403 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952921 4.122448 36 1 0 -2.739553 7.102782 8.976851 37 1 0 -0.985829 6.855561 10.483149 38 1 0 0.698089 5.838275 11.965385 39 1 0 3.166932 4.942215 8.552166 40 1 0 1.457214 5.942135 7.062414 41 1 0 1.969908 8.712414 2.474862 42 1 0 0.533510 10.963851 -0.886773 43 1 0 -1.539961 11.550723 0.427231 44 1 0 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6.298888 9.522402 4.944304 5.868549 18 C 2.542001 6.308372 8.758312 4.030755 5.284962 19 C 8.184974 11.505577 12.144594 7.892485 9.066156 20 C 3.980358 7.582255 9.429883 4.688939 5.977466 21 C 4.701045 8.665385 10.768249 6.001740 6.949269 22 C 6.075625 9.886397 11.546426 6.880414 7.851022 23 C 6.760274 10.151404 11.120802 6.682556 7.904204 24 C 6.290456 9.249925 9.830214 5.534741 7.064523 25 C 4.973136 7.935794 8.914509 4.405266 6.053719 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591259 1.356130 4.072672 3.683523 3.629770 32 H 7.980759 6.887600 6.546460 4.704042 3.122217 33 H 6.737335 3.365109 4.828211 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108189 36 H 2.451636 7.210720 10.602064 6.005778 6.787064 37 H 4.427397 8.674041 11.298875 6.505042 7.192880 38 H 6.777671 10.747582 12.586833 7.899440 8.690954 39 H 7.115922 9.693848 9.668454 5.729876 7.404550 40 H 4.910864 7.321484 7.922374 3.570865 5.580690 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014947 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113818 2.312376 6.121515 3.364315 2.072954 45 H 3.469337 3.842017 6.736501 2.721301 2.045092 46 H 4.222531 4.647729 5.539680 2.600253 5.139530 47 H 3.519088 4.381250 6.627517 3.931325 5.937969 48 H 4.645650 3.477942 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063870 11.132915 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819727 0.000000 11 C 2.203700 1.321466 5.613855 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700649 6.391756 1.303979 8.880389 5.958215 17 C 5.980260 7.992152 2.304925 7.760410 7.300756 18 C 5.189660 7.306778 1.376115 6.856586 6.492209 19 C 8.133337 10.263322 6.471873 1.163200 8.976753 20 C 5.554461 7.784808 2.454832 5.389838 6.772984 21 C 6.440178 8.698813 3.724345 4.831487 7.622109 22 C 7.152819 9.406128 4.867708 3.508833 8.222331 23 C 7.085741 9.284321 5.075385 2.592364 8.052062 24 C 6.288140 8.430471 4.238760 3.509920 7.248349 25 C 5.472092 7.641814 2.858098 4.832864 6.568491 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298814 4.257278 5.160077 11.410081 4.602551 28 C 5.365835 4.786301 6.515090 12.719897 5.417926 29 C 6.066675 5.267331 7.187959 13.816414 6.113400 30 C 5.836937 5.245078 6.664133 13.699684 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316526 9.512192 1.081578 33 H 3.231202 2.149868 6.099334 12.167840 3.146228 34 H 3.226169 4.967922 1.880403 8.087029 4.335207 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843282 8.883944 3.348751 7.721526 8.153157 37 H 6.802044 9.024357 4.065728 5.637402 8.015177 38 H 7.972980 10.212876 5.828344 3.488892 9.013710 39 H 6.562199 8.578156 4.881146 3.491350 7.393026 40 H 5.092040 7.138152 2.510727 5.649224 6.155574 41 H 4.081900 4.318743 4.905996 10.595726 4.391006 42 H 7.004642 5.974129 8.264396 14.814774 6.922399 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054736 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586614 6.843779 2.960714 9.583040 6.568124 47 H 6.614494 7.835274 3.473846 10.542461 7.681382 48 H 6.030956 6.810602 4.158690 11.273447 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159688 4.731842 4.781989 3.914749 4.692563 18 C 6.611857 4.330143 4.227558 3.662338 4.346441 19 C 10.264086 8.881979 8.853050 8.890330 9.230022 20 C 7.309190 5.297186 5.226719 4.916641 5.465133 21 C 8.284099 6.321277 6.463239 6.130111 6.765052 22 C 9.153085 7.397268 7.524143 7.324432 7.873302 23 C 9.153329 7.595891 7.556900 7.515573 7.904612 24 C 8.280354 6.770107 6.534333 6.570256 6.832696 25 C 7.315881 5.579821 5.285402 5.210331 5.525044 26 C 3.187442 2.502643 1.520224 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688786 28 C 4.181298 4.690722 3.804158 4.784548 4.699148 29 C 4.497786 5.047841 4.346676 5.135766 5.140029 30 C 4.211042 4.366358 3.844356 4.425841 4.668438 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819471 34 H 4.344882 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170311 1.093160 2.158534 36 H 8.078772 5.685383 5.840866 4.953358 5.698306 37 H 8.525800 6.466342 6.754328 6.299351 7.053579 38 H 9.985328 8.252252 8.484257 8.258643 8.859303 39 H 8.535029 7.239667 6.881935 7.045990 7.166449 40 H 6.780912 5.113675 4.579122 4.582303 4.737395 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322074 6.092907 5.430977 6.189672 6.111661 43 H 4.878647 5.049175 4.694441 5.099552 5.382004 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206271 6.707144 27 C 4.869413 7.215877 6.518811 10.425983 7.312503 28 C 6.129793 8.516890 7.878091 11.758722 8.697227 29 C 6.577030 8.976721 8.525328 12.815137 9.497483 30 C 5.864282 8.200385 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574303 11.409050 7.713495 32 H 6.746703 7.906527 7.008227 8.765020 7.076469 33 H 5.678327 7.567058 7.153449 11.179732 8.001362 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673396 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763073 8.638183 13.544647 9.826016 44 H 3.363227 5.083690 4.955441 9.800543 6.064518 45 H 2.555792 3.869171 3.483061 8.044731 4.413093 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533556 4.422007 9.434065 5.597924 48 H 3.435153 5.727326 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969654 9.001909 8.952580 7.852897 6.652472 27 C 8.630690 9.525122 9.274493 8.063487 6.994380 28 C 10.017000 10.909610 10.633866 9.402264 8.360057 29 C 10.782034 11.775752 11.626901 10.449275 9.323759 30 C 10.267623 11.364514 11.379548 10.294626 9.076251 31 C 8.911634 10.035011 10.112538 9.078756 7.825606 32 H 7.833516 8.262578 7.985593 7.237008 6.752375 33 H 9.006962 9.962076 10.018097 9.125000 8.078403 34 H 5.034727 5.924459 5.771273 4.663882 3.474736 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877801 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877377 3.396188 2.145270 1.084697 41 H 8.179280 8.957418 8.575011 7.312899 6.347450 42 H 11.860707 12.842029 12.663808 11.466451 10.364403 43 H 11.002214 12.151969 12.249967 11.210268 9.958377 44 H 7.010203 8.165113 8.485536 7.726560 6.498068 45 H 5.332116 6.430311 6.739189 6.041054 4.859675 46 H 6.416947 7.395893 7.258206 6.091593 4.864247 47 H 6.812163 7.961308 8.093343 7.110864 5.799159 48 H 7.819359 8.911869 8.890890 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426514 6.208425 6.996530 7.068754 33 H 3.021509 3.488301 3.856527 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273043 9.075988 10.449163 11.099943 10.460607 38 H 9.977503 10.544089 11.929477 12.766795 12.311246 39 H 8.079402 8.103764 9.386932 10.526603 10.514686 40 H 5.843022 6.072474 7.416195 8.426688 8.268089 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684475 6.107765 5.412156 46 H 3.330316 3.686160 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680968 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428891 4.962747 4.917599 0.000000 35 H 2.820979 7.100332 4.723514 3.483238 0.000000 36 H 7.827508 8.709924 8.492815 5.178804 5.218628 37 H 9.080982 8.294937 9.184205 5.563723 6.814673 38 H 10.967083 9.010741 10.799645 6.946771 8.936834 39 H 9.377397 7.290214 9.403184 4.963129 8.061231 40 H 7.075553 6.407517 7.500460 2.706046 5.604037 41 H 3.371138 5.065895 4.067396 3.174847 4.530688 42 H 3.392059 7.756103 4.611530 6.933902 6.070354 43 H 2.137623 7.874466 3.951330 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639877 2.570028 45 H 4.094747 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302312 6.149641 2.621645 3.063677 47 H 4.435081 8.525006 6.747796 3.870363 2.518517 48 H 3.081857 7.766875 5.619697 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324995 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306759 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735957 9.997411 7.251268 5.383579 42 H 11.086562 12.184480 13.837506 11.501677 9.447773 43 H 9.711807 11.111845 13.067897 11.482238 9.190482 44 H 5.969983 7.012858 8.966437 8.252733 6.073691 45 H 4.768287 5.425344 7.242699 6.626229 4.572166 46 H 5.815613 6.862950 8.427185 6.311206 3.969926 47 H 5.433503 7.012976 8.901663 7.516340 5.117793 48 H 6.732507 8.112564 9.909020 8.020447 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540652 7.163326 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095050 4.759627 4.397999 47 H 4.917459 6.927964 6.017023 4.916232 4.842945 48 H 3.562375 5.190800 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946207086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402264352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000023 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2432 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 854. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000292 -0.000003146 -0.000002042 2 9 -0.000000432 -0.000001547 -0.000000856 3 9 0.000002250 0.000002959 0.000001405 4 8 0.000000650 0.000000800 0.000000396 5 7 -0.000002001 0.000000719 0.000000966 6 7 -0.000002361 0.000001429 0.000001334 7 7 -0.000002814 0.000002296 0.000002091 8 7 0.000000459 -0.000000982 -0.000000618 9 7 0.000000001 0.000001729 0.000001109 10 6 -0.000002808 0.000002343 0.000002349 11 6 -0.000002508 0.000001208 0.000001463 12 6 -0.000001462 -0.000000362 0.000000101 13 6 0.000000261 -0.000000059 -0.000000130 14 6 0.000000757 -0.000001306 -0.000001034 15 6 0.000002427 -0.000001064 -0.000001252 16 6 0.000000379 -0.000001681 -0.000001148 17 6 -0.000000406 -0.000002739 -0.000001710 18 6 0.000000028 -0.000001523 -0.000001129 19 6 0.000000100 0.000001087 0.000000846 20 6 -0.000000022 -0.000000866 -0.000000499 21 6 -0.000000823 -0.000001267 -0.000000750 22 6 -0.000000815 -0.000000629 -0.000000222 23 6 -0.000000056 0.000000516 0.000000307 24 6 0.000000748 0.000000957 0.000000340 25 6 0.000000700 0.000000283 0.000000016 26 6 0.000000504 0.000000349 0.000000081 27 6 0.000001256 0.000001473 0.000000653 28 6 0.000001627 0.000001813 0.000000878 29 6 0.000001217 0.000001155 0.000000435 30 6 0.000000545 -0.000000010 -0.000000151 31 6 0.000000223 -0.000000424 -0.000000224 32 1 -0.000003064 0.000003114 0.000002755 33 1 -0.000002311 0.000000827 0.000001073 34 1 0.000000579 0.000000467 0.000000213 35 1 0.000000359 -0.000001958 -0.000001394 36 1 -0.000000751 -0.000003403 -0.000002045 37 1 -0.000001407 -0.000002156 -0.000001100 38 1 -0.000001372 -0.000001001 -0.000000316 39 1 0.000001362 0.000001812 0.000000889 40 1 0.000001321 0.000000644 0.000000128 41 1 0.000001534 0.000002042 0.000000960 42 1 0.000001503 0.000001474 0.000000605 43 1 0.000000237 -0.000000601 -0.000000459 44 1 -0.000001886 -0.000001009 -0.000000271 45 1 -0.000001770 -0.000000678 -0.000000048 46 1 0.000002795 -0.000000350 -0.000000897 47 1 0.000002823 -0.000001897 -0.000001908 48 1 0.000002719 -0.000000836 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000035 Search for a local minimum. Step number 245 out of a maximum of 270 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 245 DE= -8.64D-12 DEPred=-7.05D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.06294375D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001570 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.358258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980900 6.702269 2 9 0 -2.021072 10.794852 2.824873 3 9 0 2.455998 9.486248 0.047732 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085113 11.153076 5.099841 6 7 0 2.101566 10.866816 5.939412 7 7 0 2.715611 12.471319 4.466383 8 7 0 -0.528667 7.361639 6.475025 9 7 0 3.815389 4.272252 11.916712 10 6 0 3.051866 11.684254 5.520923 11 6 0 1.469578 12.101878 4.227249 12 6 0 -0.145203 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319436 4.369446 15 6 0 -1.374619 7.097056 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201517 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017362 4.743812 11.213990 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089398 6.421213 10.051807 22 6 0 0.857896 5.858339 10.892275 23 6 0 2.035993 5.322363 10.351027 24 6 0 2.253848 5.357332 8.966503 25 6 0 1.297095 5.919466 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328124 2.028191 28 6 0 1.343970 9.807272 0.734075 29 6 0 0.385399 10.606024 0.126388 30 6 0 -0.757884 10.929728 0.851251 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021027 11.717443 5.999919 33 1 0 0.817818 12.487731 3.456413 34 1 0 0.858015 7.949087 5.349002 35 1 0 -2.243732 8.952915 4.122443 36 1 0 -2.739551 7.102780 8.976849 37 1 0 -0.985804 6.855612 10.483149 38 1 0 0.698113 5.838327 11.965388 39 1 0 3.166909 4.942168 8.552160 40 1 0 1.457191 5.942088 7.062407 41 1 0 1.969912 8.712420 2.474863 42 1 0 0.533513 10.963862 -0.886768 43 1 0 -1.539962 11.550725 0.427234 44 1 0 -0.972770 11.058203 4.869079 45 1 0 -0.281769 10.076401 6.174459 46 1 0 -0.494574 6.482809 3.647957 47 1 0 -2.270157 6.489646 3.598489 48 1 0 -1.344990 7.410125 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411583 3.866806 5.493764 2.823403 0.000000 6 N 5.907176 5.167367 6.061641 3.048716 1.349074 7 N 7.601613 5.285950 5.338776 4.404490 2.190333 8 N 2.553900 5.228559 7.398127 2.731130 4.344009 9 N 9.345494 12.620227 13.034814 8.925613 10.063293 10 C 7.189298 5.813297 5.928079 3.984776 2.080283 11 C 6.561156 3.982413 5.028211 3.741043 1.345160 12 C 4.052711 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900263 2.441154 3.831199 15 C 3.744766 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944302 5.868543 18 C 2.542001 6.308367 8.758312 4.030753 5.284956 19 C 8.184973 11.505572 12.144593 7.892482 9.066150 20 C 3.980358 7.582250 9.429883 4.688936 5.977459 21 C 4.701046 8.665371 10.768240 6.001728 6.949243 22 C 6.075625 9.886384 11.546418 6.880403 7.850997 23 C 6.760273 10.151399 11.120801 6.682553 7.904198 24 C 6.290454 9.249929 9.830223 5.534748 7.064536 25 C 4.973134 7.935799 8.914519 4.405275 6.053735 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601943 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980755 6.887601 6.546456 4.704042 3.122217 33 H 6.737331 3.365112 4.828213 4.230251 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221677 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210715 10.602064 6.005776 6.787057 37 H 4.427397 8.674018 11.298857 6.505022 7.192837 38 H 6.777672 10.747563 12.586819 7.899425 8.690918 39 H 7.115920 9.693858 9.668472 5.729891 7.404577 40 H 4.910861 7.321497 7.922395 3.570889 5.580726 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374235 44 H 4.113816 2.312373 6.121510 3.364315 2.072953 45 H 3.469332 3.842014 6.736500 2.721303 2.045092 46 H 4.222532 4.647728 5.539688 2.600253 5.139531 47 H 3.519092 4.381247 6.627521 3.931326 5.937969 48 H 4.645653 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377211 0.000000 9 N 9.063861 11.132907 7.617552 0.000000 10 C 1.321517 1.358158 5.693464 9.819718 0.000000 11 C 2.203699 1.321466 5.613853 11.222019 2.086058 12 C 2.428840 3.594595 3.342183 9.957940 3.465220 13 C 3.270288 4.339883 2.937315 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329339 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980253 7.992145 2.304925 7.760409 7.300749 18 C 5.189653 7.306773 1.376115 6.856585 6.492203 19 C 8.133329 10.263314 6.471872 1.163200 8.976744 20 C 5.554454 7.784801 2.454832 5.389838 6.772976 21 C 6.440148 8.698783 3.724342 4.831487 7.622077 22 C 7.152790 9.406099 4.867706 3.508833 8.222300 23 C 7.085732 9.284314 5.075384 2.592364 8.052053 24 C 6.288154 8.430488 4.238761 3.509920 7.248365 25 C 5.472110 7.641833 2.858100 4.832864 6.568510 26 C 3.967342 4.235143 4.396090 11.257934 4.550651 27 C 4.298809 4.257278 5.160078 11.410079 4.602549 28 C 5.365829 4.786301 6.515091 12.719895 5.417923 29 C 6.066670 5.267331 7.187958 13.816411 6.113398 30 C 5.836934 5.245079 6.664131 13.699681 6.073660 31 C 4.857161 4.749573 5.331942 12.486019 5.343219 32 H 2.100370 2.150389 6.316524 9.512181 1.081578 33 H 3.231201 2.149868 6.099333 12.167834 3.146228 34 H 3.226166 4.967924 1.880402 8.087025 4.335207 35 H 5.083897 6.090365 3.317868 10.925757 6.120401 36 H 6.843274 8.883935 3.348751 7.721524 8.153149 37 H 6.801997 9.024307 4.065722 5.637403 8.015127 38 H 7.972940 10.212833 5.828340 3.488893 9.013664 39 H 6.562230 8.578191 4.881149 3.491349 7.393062 40 H 5.092080 7.138195 2.510732 5.649224 6.155618 41 H 4.081894 4.318744 4.905997 10.595725 4.391003 42 H 7.004638 5.974128 8.264396 14.814771 6.922396 43 H 6.641729 5.939034 7.426098 14.617252 6.859182 44 H 3.260949 3.970292 4.054736 10.892416 4.124868 45 H 2.521962 4.199696 2.742486 9.135005 3.758381 46 H 5.586612 6.843783 2.960713 9.583039 6.568126 47 H 6.614492 7.835276 3.473848 10.542463 7.681383 48 H 6.030953 6.810604 4.158689 11.273445 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731837 4.781987 3.914749 4.692566 18 C 6.611851 4.330139 4.227555 3.662337 4.346442 19 C 10.264079 8.881975 8.853047 8.890329 9.230022 20 C 7.309185 5.297181 5.226716 4.916640 5.465134 21 C 8.284071 6.321256 6.463226 6.130107 6.765055 22 C 9.153060 7.397250 7.524131 7.324429 7.873304 23 C 9.153322 7.595887 7.556897 7.515572 7.904611 24 C 8.280369 6.770117 6.534339 6.570257 6.832693 25 C 7.315898 5.579834 5.285410 5.210333 5.525041 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497786 5.047838 4.346676 5.135767 5.140032 30 C 4.211043 4.366356 3.844355 4.425840 4.668439 31 C 3.562089 3.092216 2.557152 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819476 34 H 4.344884 2.658616 1.921397 2.477939 3.055815 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078765 5.685378 5.840864 4.953359 5.698309 37 H 8.525755 6.466308 6.754307 6.299343 7.053583 38 H 9.985290 8.252226 8.484241 8.258638 8.859307 39 H 8.535060 7.239688 6.881948 7.045994 7.166444 40 H 6.780950 5.113703 4.579141 4.582308 4.737388 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322073 6.092904 5.430977 6.189673 6.111664 43 H 4.878648 5.049173 4.694440 5.099552 5.382005 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032465 2.500824 3.717028 1.403042 22 C 5.971972 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206268 6.707141 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645332 9.045845 31 C 4.513290 6.828554 6.574300 11.409047 7.713491 32 H 6.746701 7.906519 7.008221 8.765010 7.076462 33 H 5.678327 7.567052 7.153444 11.179726 8.001357 34 H 2.419865 4.139246 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747124 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763070 8.638179 13.544643 9.826012 44 H 3.363227 5.083686 4.955438 9.800540 6.064514 45 H 2.555790 3.869165 3.483056 8.044728 4.413089 46 H 2.756332 4.799407 4.170784 8.520719 5.052548 47 H 2.703542 4.533562 4.422011 9.434068 5.597927 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969642 9.001898 8.952577 7.852903 6.652480 27 C 8.630680 9.525112 9.274491 8.063495 6.994390 28 C 10.016989 10.909600 10.633864 9.402272 8.360066 29 C 10.782022 11.775741 11.626898 10.449282 9.323767 30 C 10.267610 11.364502 11.379545 10.294632 9.076258 31 C 8.911620 10.034999 10.112534 9.078761 7.825613 32 H 7.833482 8.262544 7.985583 7.237027 6.752396 33 H 9.006937 9.962052 10.018091 9.125013 8.078419 34 H 5.034715 5.924449 5.771270 4.663888 3.474745 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939962 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145271 1.084697 41 H 8.179270 8.957409 8.575010 7.312908 6.347460 42 H 11.860696 12.842019 12.663806 11.466459 10.364411 43 H 11.002201 12.151957 12.249964 11.210273 9.958383 44 H 7.010185 8.165097 8.485533 7.726570 6.498080 45 H 5.332094 6.430293 6.739185 6.041066 4.859689 46 H 6.416950 7.395896 7.258205 6.091588 4.864242 47 H 6.812173 7.961317 8.093346 7.110860 5.799154 48 H 7.819360 8.911869 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208422 6.996528 7.068753 33 H 3.021514 3.488305 3.856529 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100760 36 H 7.271935 8.291476 9.588156 10.018417 9.197711 37 H 8.273023 9.075969 10.449143 11.099923 10.460585 38 H 9.977486 10.544074 11.929461 12.766779 12.311228 39 H 8.079416 8.103780 9.386949 10.526619 10.514699 40 H 5.843040 6.072495 7.416215 8.426707 8.268106 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330318 3.686166 4.787798 5.493333 5.259847 47 H 4.009939 4.749546 5.680971 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962746 4.917601 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827505 8.709916 8.492808 5.178802 5.218629 37 H 9.080960 8.294885 9.184163 5.563706 6.814664 38 H 10.967065 9.010692 10.799609 6.946757 8.936828 39 H 9.377409 7.290254 9.403212 4.963142 8.061236 40 H 7.075569 6.407563 7.500495 2.706069 5.604042 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756101 4.611532 6.933903 6.070354 43 H 2.137623 7.874466 3.951332 6.553312 4.571485 44 H 2.793322 5.162500 2.691724 3.639877 2.570029 45 H 4.094745 4.608420 3.796232 2.550677 3.053242 46 H 4.261332 7.302313 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747800 3.870365 2.518516 48 H 3.081858 7.766874 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325008 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188150 8.735939 9.997397 7.251286 5.383602 42 H 11.086561 12.184460 13.837490 11.501693 9.447792 43 H 9.711804 11.111823 13.067879 11.482251 9.190497 44 H 5.969980 7.012826 8.966413 8.252752 6.073716 45 H 4.768280 5.425307 7.242672 6.626251 4.572196 46 H 5.815615 6.862954 8.427189 6.311200 3.969915 47 H 5.433509 7.012991 8.901676 7.516331 5.117779 48 H 6.732510 8.112566 9.909022 8.020443 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524344 6.457595 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562377 5.190804 4.589624 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949701174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405758287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1150. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000157 -0.000003170 -0.000001988 2 9 -0.000000538 -0.000001472 -0.000000892 3 9 0.000002258 0.000002949 0.000001419 4 8 0.000000673 0.000000836 0.000000372 5 7 -0.000002214 0.000000729 0.000000952 6 7 -0.000002211 0.000001431 0.000001695 7 7 -0.000002957 0.000002211 0.000002275 8 7 0.000000388 -0.000000903 -0.000000929 9 7 -0.000000034 0.000001729 0.000001084 10 6 -0.000002776 0.000002407 0.000002002 11 6 -0.000002235 0.000001340 0.000001275 12 6 -0.000001479 -0.000000386 0.000000116 13 6 0.000000045 -0.000000174 -0.000000084 14 6 0.000000839 -0.000001250 -0.000000991 15 6 0.000002366 -0.000001080 -0.000001275 16 6 0.000000399 -0.000001694 -0.000001226 17 6 -0.000000489 -0.000002726 -0.000001680 18 6 -0.000000077 -0.000001545 -0.000000879 19 6 0.000000081 0.000001131 0.000000828 20 6 -0.000000022 -0.000000840 -0.000000575 21 6 -0.000000786 -0.000001340 -0.000000572 22 6 -0.000000814 -0.000000650 -0.000000255 23 6 -0.000000014 0.000000480 0.000000292 24 6 0.000000769 0.000000956 0.000000494 25 6 0.000000786 0.000000300 -0.000000019 26 6 0.000000604 0.000000277 0.000000092 27 6 0.000001283 0.000001435 0.000000647 28 6 0.000001525 0.000001894 0.000000782 29 6 0.000001249 0.000001109 0.000000493 30 6 0.000000551 -0.000000014 -0.000000124 31 6 0.000000247 -0.000000371 -0.000000442 32 1 -0.000003129 0.000003080 0.000002765 33 1 -0.000002315 0.000000828 0.000001099 34 1 0.000000555 0.000000490 0.000000151 35 1 0.000000426 -0.000001992 -0.000001377 36 1 -0.000000791 -0.000003393 -0.000002044 37 1 -0.000001426 -0.000002195 -0.000001096 38 1 -0.000001382 -0.000001025 -0.000000347 39 1 0.000001359 0.000001845 0.000000883 40 1 0.000001340 0.000000656 0.000000098 41 1 0.000001555 0.000002022 0.000000991 42 1 0.000001501 0.000001464 0.000000628 43 1 0.000000246 -0.000000610 -0.000000444 44 1 -0.000001853 -0.000001016 -0.000000191 45 1 -0.000001747 -0.000000681 -0.000000019 46 1 0.000002827 -0.000000354 -0.000000889 47 1 0.000002850 -0.000001881 -0.000001905 48 1 0.000002721 -0.000000840 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000038 Search for a local minimum. Step number 246 out of a maximum of 270 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 246 DE= -2.46D-11 DEPred=-6.36D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.86224949D-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= 2.67625261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001377 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 -0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 -0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00000 -0.00000 2.58210 D16 0.53274 -0.00000 0.00000 -0.00000 -0.00000 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66867 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 -0.00000 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-0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.060260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980904 6.702273 2 9 0 -2.021070 10.794856 2.824871 3 9 0 2.455994 9.486235 0.047730 4 8 0 1.048788 8.394540 4.499217 5 7 0 1.085116 11.153080 5.099838 6 7 0 2.101569 10.866822 5.939410 7 7 0 2.715616 12.471317 4.466373 8 7 0 -0.528668 7.361643 6.475029 9 7 0 3.815388 4.272246 11.916711 10 6 0 3.051870 11.684257 5.520916 11 6 0 1.469582 12.101877 4.227241 12 6 0 -0.145201 10.402456 5.142133 13 6 0 -0.085433 9.167048 4.200852 14 6 0 -1.387757 8.319440 4.369449 15 6 0 -1.374622 7.097060 3.444435 16 6 0 -1.518757 7.871980 5.797061 17 6 0 -2.201517 7.295683 8.059297 18 6 0 -0.887687 7.036533 7.763090 19 6 0 3.017361 4.743808 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089410 6.421188 10.051807 22 6 0 0.857884 5.858313 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253859 5.357354 8.966507 25 6 0 1.297105 5.919489 8.134990 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199047 9.328119 2.028191 28 6 0 1.343968 9.807264 0.734073 29 6 0 0.385398 10.606017 0.126385 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900401 10.449183 2.143916 32 1 0 4.021031 11.717446 5.999911 33 1 0 0.817822 12.487728 3.456404 34 1 0 0.858015 7.949090 5.349004 35 1 0 -2.243732 8.952921 4.122447 36 1 0 -2.739553 7.102783 8.976851 37 1 0 -0.985825 6.855567 10.483149 38 1 0 0.698092 5.838281 11.965386 39 1 0 3.166929 4.942208 8.552165 40 1 0 1.457211 5.942129 7.062412 41 1 0 1.969909 8.712415 2.474863 42 1 0 0.533512 10.963852 -0.886772 43 1 0 -1.539960 11.550723 0.427231 44 1 0 -0.972768 11.058208 4.869081 45 1 0 -0.281764 10.076406 6.174460 46 1 0 -0.494576 6.482813 3.647960 47 1 0 -2.270160 6.489650 3.598496 48 1 0 -1.344995 7.410128 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411586 3.866806 5.493767 2.823403 0.000000 6 N 5.907179 5.167367 6.061645 3.048718 1.349074 7 N 7.601617 5.285948 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344012 9 N 9.345495 12.620232 13.034814 8.925615 10.063301 10 C 7.189302 5.813296 5.928080 3.984776 2.080283 11 C 6.561159 3.982410 5.028211 3.741041 1.345160 12 C 4.052714 3.007086 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744765 3.804662 5.649724 2.944306 5.024138 16 C 1.735872 4.198742 7.173512 2.923996 4.246397 17 C 1.715255 6.298888 9.522402 4.944304 5.868549 18 C 2.542001 6.308372 8.758312 4.030755 5.284961 19 C 8.184974 11.505577 12.144593 7.892484 9.066157 20 C 3.980358 7.582255 9.429883 4.688938 5.977466 21 C 4.701046 8.665384 10.768248 6.001739 6.949267 22 C 6.075625 9.886396 11.546425 6.880412 7.851020 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249926 9.830214 5.534742 7.064526 25 C 4.973136 7.935795 8.914509 4.405267 6.053722 26 C 5.253768 2.376527 3.627470 2.356602 2.962340 27 C 6.423371 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575820 29 C 7.846448 3.620577 2.355305 4.944934 5.052140 30 C 6.923785 2.347130 3.613629 4.795718 4.636491 31 C 5.591259 1.356130 4.072672 3.683523 3.629769 32 H 7.980758 6.887600 6.546458 4.704042 3.122217 33 H 6.737334 3.365108 4.828211 4.230247 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243009 3.360719 4.108189 36 H 2.451636 7.210720 10.602064 6.005778 6.787063 37 H 4.427397 8.674039 11.298873 6.505039 7.192876 38 H 6.777671 10.747580 12.586831 7.899438 8.690950 39 H 7.115922 9.693849 9.668455 5.729878 7.404555 40 H 4.910863 7.321486 7.922375 3.570868 5.580695 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885291 4.508963 2.598573 5.989637 6.014946 43 H 7.364750 2.559586 4.513732 5.765777 5.374235 44 H 4.113817 2.312376 6.121514 3.364315 2.072954 45 H 3.469337 3.842017 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539681 2.600253 5.139530 47 H 3.519088 4.381249 6.627518 3.931325 5.937969 48 H 4.645651 3.477942 4.927406 3.334117 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377213 0.000000 9 N 9.063870 11.132916 7.617553 0.000000 10 C 1.321517 1.358158 5.693467 9.819728 0.000000 11 C 2.203700 1.321466 5.613855 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700649 6.391756 1.303979 8.880389 5.958216 17 C 5.980260 7.992152 2.304925 7.760411 7.300756 18 C 5.189660 7.306779 1.376115 6.856586 6.492210 19 C 8.133338 10.263323 6.471873 1.163200 8.976754 20 C 5.554462 7.784808 2.454832 5.389839 6.772985 21 C 6.440176 8.698811 3.724345 4.831487 7.622106 22 C 7.152816 9.406126 4.867708 3.508833 8.222328 23 C 7.085741 9.284322 5.075385 2.592364 8.052062 24 C 6.288143 8.430474 4.238760 3.509921 7.248352 25 C 5.472096 7.641817 2.858098 4.832865 6.568495 26 C 3.967344 4.235141 4.396091 11.257937 4.550650 27 C 4.298813 4.257277 5.160077 11.410081 4.602550 28 C 5.365833 4.786300 6.515090 12.719896 5.417924 29 C 6.066673 5.267329 7.187959 13.816413 6.113398 30 C 5.836936 5.245077 6.664133 13.699684 6.073660 31 C 4.857163 4.749570 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512193 1.081578 33 H 3.231202 2.149868 6.099334 12.167841 3.146228 34 H 3.226170 4.967923 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843282 8.883943 3.348752 7.721526 8.153157 37 H 6.802039 9.024352 4.065727 5.637402 8.015172 38 H 7.972976 10.212872 5.828344 3.488893 9.013706 39 H 6.562205 8.578162 4.881147 3.491350 7.393032 40 H 5.092046 7.138158 2.510727 5.649224 6.155581 41 H 4.081898 4.318743 4.905995 10.595725 4.391004 42 H 7.004640 5.974127 8.264396 14.814773 6.922397 43 H 6.641730 5.939032 7.426100 14.617255 6.859181 44 H 3.260948 3.970293 4.054736 10.892420 4.124868 45 H 2.521961 4.199697 2.742488 9.135009 3.758380 46 H 5.586614 6.843780 2.960713 9.583040 6.568125 47 H 6.614494 7.835274 3.473846 10.542461 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411703 2.952777 2.505893 1.501818 2.481154 17 C 7.159687 4.731841 4.781989 3.914749 4.692564 18 C 6.611857 4.330143 4.227558 3.662338 4.346441 19 C 10.264087 8.881979 8.853050 8.890330 9.230022 20 C 7.309191 5.297185 5.226719 4.916641 5.465133 21 C 8.284096 6.321274 6.463237 6.130111 6.765053 22 C 9.153083 7.397266 7.524141 7.324432 7.873302 23 C 9.153329 7.595891 7.556900 7.515573 7.904611 24 C 8.280357 6.770109 6.534333 6.570256 6.832695 25 C 7.315884 5.579823 5.285403 5.210331 5.525043 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497785 5.047840 4.346676 5.135767 5.140029 30 C 4.211041 4.366358 3.844356 4.425841 4.668438 31 C 3.562086 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819472 34 H 4.344883 2.658616 1.921397 2.477938 3.055815 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078772 5.685382 5.840866 4.953358 5.698306 37 H 8.525795 6.466338 6.754325 6.299350 7.053579 38 H 9.985325 8.252249 8.484255 8.258642 8.859304 39 H 8.535034 7.239670 6.881936 7.045990 7.166448 40 H 6.780918 5.113679 4.579124 4.582303 4.737394 41 H 3.848325 3.800559 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111662 43 H 4.878647 5.049175 4.694441 5.099553 5.382004 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186153 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410412 3.771872 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531850 4.942724 3.759942 2.451644 2.424511 25 C 4.148158 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206270 6.707144 27 C 4.869413 7.215877 6.518811 10.425982 7.312502 28 C 6.129793 8.516890 7.878091 11.758721 8.697227 29 C 6.577030 8.976721 8.525328 12.815136 9.497483 30 C 5.864282 8.200385 7.933937 12.645335 9.045848 31 C 4.513292 6.828557 6.574303 11.409050 7.713495 32 H 6.746703 7.906527 7.008227 8.765022 7.076470 33 H 5.678327 7.567058 7.153449 11.179733 8.001362 34 H 2.419864 4.139247 3.115774 7.023865 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824576 2.747121 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026435 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048283 9.605402 13.830651 10.570264 43 H 6.509122 8.763073 8.638183 13.544647 9.826015 44 H 3.363227 5.083689 4.955441 9.800544 6.064517 45 H 2.555792 3.869171 3.483061 8.044731 4.413093 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533557 4.422008 9.434066 5.597924 48 H 3.435153 5.727327 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969653 9.001908 8.952580 7.852897 6.652472 27 C 8.630689 9.525121 9.274492 8.063488 6.994381 28 C 10.016998 10.909608 10.633865 9.402264 8.360057 29 C 10.782033 11.775750 11.626900 10.449275 9.323759 30 C 10.267622 11.364512 11.379548 10.294627 9.076251 31 C 8.911633 10.035010 10.112537 9.078757 7.825607 32 H 7.833513 8.262575 7.985594 7.237013 6.752379 33 H 9.006960 9.962074 10.018097 9.125002 8.078405 34 H 5.034725 5.924457 5.771273 4.663883 3.474737 35 H 6.797652 8.063943 8.384046 7.524714 6.151400 36 H 2.939959 4.261350 5.278646 5.289687 4.289933 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179278 8.957416 8.575010 7.312899 6.347450 42 H 11.860706 12.842028 12.663808 11.466452 10.364403 43 H 11.002213 12.151968 12.249967 11.210268 9.958377 44 H 7.010201 8.165112 8.485537 7.726561 6.498070 45 H 5.332114 6.430309 6.739189 6.041056 4.859677 46 H 6.416947 7.395893 7.258206 6.091592 4.864246 47 H 6.812164 7.961309 8.093343 7.110863 5.799158 48 H 7.819359 8.911869 8.890889 7.766403 6.490076 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426513 6.208423 6.996529 7.068753 33 H 3.021510 3.488302 3.856527 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273041 9.075985 10.449160 11.099941 10.460605 38 H 9.977501 10.544087 11.929475 12.766793 12.311244 39 H 8.079404 8.103765 9.386934 10.526604 10.514687 40 H 5.843024 6.072476 7.416197 8.426690 8.268091 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412156 46 H 3.330316 3.686161 4.787793 5.493328 5.259844 47 H 4.009939 4.749544 5.680968 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971629 4.162129 0.000000 34 H 4.428892 4.962747 4.917599 0.000000 35 H 2.820979 7.100333 4.723514 3.483238 0.000000 36 H 7.827508 8.709924 8.492814 5.178803 5.218629 37 H 9.080980 8.294932 9.184200 5.563721 6.814672 38 H 10.967081 9.010737 10.799641 6.946769 8.936833 39 H 9.377399 7.290222 9.403188 4.963131 8.061232 40 H 7.075555 6.407524 7.500465 2.706048 5.604037 41 H 3.371138 5.065894 4.067396 3.174847 4.530689 42 H 3.392059 7.756101 4.611530 6.933902 6.070355 43 H 2.137623 7.874465 3.951330 6.553312 4.571487 44 H 2.793327 5.162500 2.691727 3.639877 2.570028 45 H 4.094748 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302313 6.149641 2.621645 3.063677 47 H 4.435081 8.525006 6.747796 3.870364 2.518517 48 H 3.081857 7.766875 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735954 9.997408 7.251269 5.383581 42 H 11.086563 12.184478 13.837504 11.501679 9.447775 43 H 9.711807 11.111843 13.067895 11.482240 9.190484 44 H 5.969982 7.012854 8.966434 8.252736 6.073694 45 H 4.768286 5.425340 7.242696 6.626232 4.572170 46 H 5.815614 6.862950 8.427185 6.311205 3.969924 47 H 5.433504 7.012978 8.901665 7.516338 5.117791 48 H 6.732507 8.112564 9.909020 8.020446 5.636352 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524339 6.457590 6.095050 4.759627 4.398000 47 H 4.917460 6.927964 6.017024 4.916232 4.842945 48 H 3.562376 5.190801 4.589622 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946278130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402335373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000019 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2844 875. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3367 639. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000327 -0.000003137 -0.000002027 2 9 -0.000000443 -0.000001543 -0.000000853 3 9 0.000002259 0.000002957 0.000001401 4 8 0.000000645 0.000000797 0.000000413 5 7 -0.000001969 0.000000731 0.000000987 6 7 -0.000002400 0.000001448 0.000001299 7 7 -0.000002803 0.000002346 0.000002071 8 7 0.000000474 -0.000001002 -0.000000576 9 7 0.000000052 0.000001697 0.000001153 10 6 -0.000002804 0.000002294 0.000002382 11 6 -0.000002565 0.000001151 0.000001464 12 6 -0.000001432 -0.000000323 0.000000105 13 6 0.000000249 -0.000000064 -0.000000136 14 6 0.000000779 -0.000001283 -0.000001067 15 6 0.000002419 -0.000001069 -0.000001259 16 6 0.000000383 -0.000001696 -0.000001144 17 6 -0.000000371 -0.000002747 -0.000001716 18 6 0.000000022 -0.000001522 -0.000001126 19 6 -0.000000105 0.000001210 0.000000667 20 6 -0.000000025 -0.000000861 -0.000000511 21 6 -0.000000807 -0.000001275 -0.000000748 22 6 -0.000000720 -0.000000672 -0.000000249 23 6 0.000000007 0.000000479 0.000000351 24 6 0.000000741 0.000000944 0.000000458 25 6 0.000000699 0.000000284 0.000000031 26 6 0.000000512 0.000000339 0.000000067 27 6 0.000001237 0.000001474 0.000000669 28 6 0.000001620 0.000001815 0.000000884 29 6 0.000001225 0.000001152 0.000000429 30 6 0.000000529 -0.000000005 -0.000000139 31 6 0.000000249 -0.000000440 -0.000000233 32 1 -0.000003049 0.000003117 0.000002759 33 1 -0.000002302 0.000000834 0.000001077 34 1 0.000000578 0.000000472 0.000000193 35 1 0.000000358 -0.000001956 -0.000001395 36 1 -0.000000751 -0.000003397 -0.000002056 37 1 -0.000001403 -0.000002150 -0.000001100 38 1 -0.000001373 -0.000000988 -0.000000337 39 1 0.000001337 0.000001815 0.000000886 40 1 0.000001318 0.000000634 0.000000130 41 1 0.000001532 0.000002044 0.000000958 42 1 0.000001504 0.000001477 0.000000601 43 1 0.000000234 -0.000000599 -0.000000460 44 1 -0.000001886 -0.000001017 -0.000000261 45 1 -0.000001771 -0.000000681 -0.000000059 46 1 0.000002801 -0.000000351 -0.000000894 47 1 0.000002822 -0.000001897 -0.000001905 48 1 0.000002719 -0.000000835 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000042 Search for a local minimum. Step number 247 out of a maximum of 270 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 247 DE= 5.32D-11 DEPred=-5.06D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.36149968D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002090 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.093455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980900 6.702269 2 9 0 -2.021073 10.794848 2.824872 3 9 0 2.456002 9.486254 0.047735 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085111 11.153076 5.099842 6 7 0 2.101564 10.866816 5.939412 7 7 0 2.715607 12.471323 4.466386 8 7 0 -0.528668 7.361636 6.475024 9 7 0 3.815389 4.272251 11.916710 10 6 0 3.051863 11.684256 5.520925 11 6 0 1.469573 12.101880 4.227252 12 6 0 -0.145205 10.402450 5.142133 13 6 0 -0.085433 9.167043 4.200851 14 6 0 -1.387757 8.319433 4.369444 15 6 0 -1.374617 7.097054 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201516 7.295682 8.059294 18 6 0 -0.887686 7.036531 7.763086 19 6 0 3.017362 4.743812 11.213989 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089392 6.421225 10.051807 22 6 0 0.857902 5.858351 10.892275 23 6 0 2.035993 5.322363 10.351026 24 6 0 2.253842 5.357319 8.966501 25 6 0 1.297089 5.919454 8.134983 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328126 2.028193 28 6 0 1.343973 9.807276 0.734077 29 6 0 0.385402 10.606027 0.126390 30 6 0 -0.757883 10.929729 0.851251 31 6 0 -0.900402 10.449181 2.143917 32 1 0 4.021024 11.717445 5.999920 33 1 0 0.817813 12.487734 3.456416 34 1 0 0.858015 7.949085 5.349002 35 1 0 -2.243732 8.952912 4.122442 36 1 0 -2.739549 7.102782 8.976849 37 1 0 -0.985792 6.855634 10.483150 38 1 0 0.698125 5.838349 11.965389 39 1 0 3.166898 4.942145 8.552157 40 1 0 1.457180 5.942066 7.062403 41 1 0 1.969914 8.712423 2.474865 42 1 0 0.533517 10.963866 -0.886766 43 1 0 -1.539961 11.550724 0.427234 44 1 0 -0.972772 11.058201 4.869079 45 1 0 -0.281772 10.076399 6.174459 46 1 0 -0.494572 6.482807 3.647957 47 1 0 -2.270155 6.489643 3.598487 48 1 0 -1.344987 7.410123 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241341 4.794557 0.000000 5 N 5.411580 3.866807 5.493762 2.823404 0.000000 6 N 5.907173 5.167367 6.061637 3.048715 1.349074 7 N 7.601610 5.285950 5.338774 4.404492 2.190333 8 N 2.553900 5.228559 7.398128 2.731129 4.344010 9 N 9.345494 12.620226 13.034812 8.925611 10.063293 10 C 7.189295 5.813297 5.928075 3.984777 2.080283 11 C 6.561152 3.982413 5.028211 3.741045 1.345160 12 C 4.052708 3.007084 5.792977 2.422948 1.441841 13 C 4.016827 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744768 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298881 9.522402 4.944301 5.868540 18 C 2.542001 6.308366 8.758312 4.030752 5.284954 19 C 8.184973 11.505571 12.144592 7.892481 9.066149 20 C 3.980358 7.582249 9.429883 4.688935 5.977458 21 C 4.701046 8.665366 10.768235 6.001723 6.949232 22 C 6.075625 9.886380 11.546413 6.880398 7.850988 23 C 6.760272 10.151398 11.120800 6.682552 7.904197 24 C 6.290453 9.249931 9.830227 5.534752 7.064544 25 C 4.973134 7.935802 8.914523 4.405280 6.053744 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575816 29 C 7.846447 3.620577 2.355305 4.944935 5.052136 30 C 6.923783 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980752 6.887601 6.546451 4.704042 3.122217 33 H 6.737327 3.365112 4.828214 4.230253 2.133918 34 H 4.084736 4.770613 5.746293 0.978242 3.221678 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210714 10.602065 6.005775 6.787053 37 H 4.427398 8.674010 11.298849 6.505014 7.192819 38 H 6.777672 10.747557 12.586811 7.899418 8.690904 39 H 7.115919 9.693863 9.668479 5.729898 7.404592 40 H 4.910859 7.321504 7.922404 3.570900 5.580744 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113813 2.312374 6.121508 3.364315 2.072953 45 H 3.469329 3.842014 6.736499 2.721303 2.045092 46 H 4.222534 4.647728 5.539691 2.600253 5.139531 47 H 3.519095 4.381246 6.627524 3.931325 5.937969 48 H 4.645655 3.477942 4.927410 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377212 0.000000 9 N 9.063861 11.132907 7.617551 0.000000 10 C 1.321517 1.358158 5.693465 9.819718 0.000000 11 C 2.203699 1.321466 5.613854 11.222019 2.086058 12 C 2.428840 3.594595 3.342183 9.957939 3.465220 13 C 3.270287 4.339884 2.937314 9.935285 4.233388 14 C 4.596664 5.838251 2.467565 10.020661 5.688423 15 C 5.702621 6.830600 3.157552 10.329338 6.704325 16 C 4.700646 6.391755 1.303979 8.880388 5.958214 17 C 5.980250 7.992142 2.304926 7.760409 7.300746 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133328 10.263315 6.471871 1.163200 8.976745 20 C 5.554452 7.784800 2.454832 5.389838 6.772976 21 C 6.440136 8.698771 3.724341 4.831487 7.622065 22 C 7.152780 9.406089 4.867705 3.508833 8.222289 23 C 7.085732 9.284314 5.075383 2.592364 8.052053 24 C 6.288164 8.430499 4.238762 3.509920 7.248377 25 C 5.472121 7.641844 2.858101 4.832864 6.568522 26 C 3.967340 4.235143 4.396090 11.257933 4.550650 27 C 4.298806 4.257278 5.160078 11.410078 4.602547 28 C 5.365826 4.786299 6.515091 12.719893 5.417920 29 C 6.066668 5.267329 7.187958 13.816410 6.113395 30 C 5.836933 5.245078 6.664131 13.699679 6.073658 31 C 4.857160 4.749572 5.331942 12.486018 5.343218 32 H 2.100370 2.150389 6.316525 9.512182 1.081578 33 H 3.231201 2.149868 6.099334 12.167834 3.146228 34 H 3.226166 4.967926 1.880402 8.087024 4.335208 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843271 8.883931 3.348751 7.721523 8.153145 37 H 6.801978 9.024287 4.065720 5.637403 8.015106 38 H 7.972924 10.212816 5.828339 3.488893 9.013647 39 H 6.562248 8.578211 4.881150 3.491349 7.393083 40 H 5.092102 7.138217 2.510734 5.649224 6.155641 41 H 4.081890 4.318743 4.905997 10.595723 4.391000 42 H 7.004634 5.974126 8.264396 14.814770 6.922393 43 H 6.641728 5.939033 7.426098 14.617251 6.859181 44 H 3.260949 3.970291 4.054736 10.892416 4.124868 45 H 2.521962 4.199696 2.742487 9.135005 3.758381 46 H 5.586611 6.843785 2.960712 9.583037 6.568126 47 H 6.614492 7.835277 3.473848 10.542463 7.681383 48 H 6.030951 6.810605 4.158688 11.273443 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159678 4.731834 4.781985 3.914749 4.692567 18 C 6.611850 4.330137 4.227554 3.662337 4.346442 19 C 10.264079 8.881974 8.853046 8.890328 9.230021 20 C 7.309184 5.297180 5.226715 4.916640 5.465134 21 C 8.284061 6.321247 6.463221 6.130105 6.765056 22 C 9.153050 7.397242 7.524127 7.324427 7.873305 23 C 9.153322 7.595886 7.556896 7.515571 7.904610 24 C 8.280378 6.770123 6.534342 6.570258 6.832691 25 C 7.315908 5.579841 5.285414 5.210334 5.525038 26 C 3.187446 2.502641 1.520224 2.534738 3.002056 27 C 3.550036 3.557783 2.529089 3.631872 3.688791 28 C 4.181298 4.690718 3.804158 4.784550 4.699154 29 C 4.497785 5.047837 4.346676 5.135768 5.140033 30 C 4.211043 4.366356 3.844355 4.425841 4.668440 31 C 3.562089 3.092216 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157924 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819478 34 H 4.344886 2.658617 1.921397 2.477939 3.055814 35 H 4.869869 2.746770 2.170312 1.093160 2.158534 36 H 8.078761 5.685375 5.840862 4.953359 5.698311 37 H 8.525736 6.466294 6.754298 6.299340 7.053585 38 H 9.985275 8.252215 8.484234 8.258635 8.859309 39 H 8.535076 7.239698 6.881954 7.045995 7.166441 40 H 6.780970 5.113717 4.579150 4.582310 4.737384 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322072 6.092903 5.430977 6.189674 6.111666 43 H 4.878648 5.049173 4.694440 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716910 10.206266 6.707141 27 C 4.869414 7.215876 6.518810 10.425979 7.312501 28 C 6.129794 8.516889 7.878090 11.758718 8.697226 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864280 8.200381 7.933934 12.645330 9.045845 31 C 4.513290 6.828553 6.574299 11.409045 7.713491 32 H 6.746701 7.906517 7.008220 8.765011 7.076461 33 H 5.678327 7.567049 7.153442 11.179726 8.001355 34 H 2.419864 4.139245 3.115771 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611472 2.941899 37 H 4.824570 2.747127 2.727837 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680896 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655015 6.844925 42 H 7.644940 10.048282 9.605400 13.830648 10.570262 43 H 6.509120 8.763069 8.638179 13.544642 9.826011 44 H 3.363226 5.083683 4.955436 9.800539 6.064513 45 H 2.555790 3.869161 3.483054 8.044727 4.413087 46 H 2.756332 4.799408 4.170784 8.520717 5.052547 47 H 2.703543 4.533565 4.422012 9.434068 5.597928 48 H 3.435154 5.727330 5.397952 10.191627 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001893 8.952576 7.852906 6.652483 27 C 8.630675 9.525108 9.274490 8.063499 6.994394 28 C 10.016984 10.909595 10.633863 9.402275 8.360070 29 C 10.782017 11.775736 11.626897 10.449285 9.323771 30 C 10.267605 11.364497 11.379544 10.294635 9.076261 31 C 8.911616 10.034995 10.112533 9.078764 7.825616 32 H 7.833470 8.262533 7.985584 7.237039 6.752409 33 H 9.006926 9.962044 10.018091 9.125022 8.078428 34 H 5.034710 5.924445 5.771269 4.663891 3.474749 35 H 6.797646 8.063938 8.384044 7.524717 6.151404 36 H 2.939964 4.261352 5.278642 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179265 8.957404 8.575009 7.312911 6.347465 42 H 11.860691 12.842014 12.663805 11.466462 10.364415 43 H 11.002196 12.151952 12.249963 11.210276 9.958386 44 H 7.010177 8.165091 8.485532 7.726575 6.498086 45 H 5.332086 6.430286 6.739184 6.041072 4.859697 46 H 6.416951 7.395896 7.258204 6.091585 4.864239 47 H 6.812177 7.961320 8.093345 7.110856 5.799150 48 H 7.819361 8.911869 8.890887 7.766399 6.490072 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426508 6.208418 6.996525 7.068751 33 H 3.021516 3.488307 3.856531 3.849270 3.420100 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197710 37 H 8.273014 9.075961 10.449135 11.099914 10.460577 38 H 9.977479 10.544067 11.929454 12.766771 12.311221 39 H 8.079422 8.103787 9.386956 10.526625 10.514705 40 H 5.843049 6.072504 7.416224 8.426715 8.268113 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749547 5.680973 6.004336 5.435865 48 H 2.665377 3.207379 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962747 4.917604 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709912 8.492803 5.178800 5.218629 37 H 9.080951 8.294864 9.184145 5.563698 6.814661 38 H 10.967059 9.010674 10.799595 6.946751 8.936826 39 H 9.377415 7.290277 9.403227 4.963148 8.061238 40 H 7.075577 6.407587 7.500513 2.706080 5.604045 41 H 3.371138 5.065888 4.067401 3.174849 4.530690 42 H 3.392059 7.756097 4.611532 6.933903 6.070355 43 H 2.137623 7.874464 3.951332 6.553312 4.571485 44 H 2.793322 5.162499 2.691723 3.639878 2.570029 45 H 4.094745 4.608421 3.796232 2.550678 3.053242 46 H 4.261333 7.302313 6.149649 2.621644 3.063677 47 H 4.435081 8.525006 6.747801 3.870365 2.518516 48 H 3.081858 7.766873 5.619704 3.722216 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325013 0.000000 38 H 4.727342 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735931 9.997389 7.251293 5.383612 42 H 11.086561 12.184452 13.837482 11.501700 9.447800 43 H 9.711803 11.111814 13.067872 11.482257 9.190504 44 H 5.969977 7.012812 8.966403 8.252762 6.073729 45 H 4.768277 5.425292 7.242661 6.626261 4.572210 46 H 5.815616 6.862956 8.427190 6.311195 3.969909 47 H 5.433512 7.012997 8.901681 7.516326 5.117771 48 H 6.732511 8.112566 9.909022 8.020440 5.636344 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950424 4.504916 0.000000 45 H 4.540651 7.163323 6.065251 1.773537 0.000000 46 H 3.524347 6.457598 6.095054 4.759627 4.398000 47 H 4.917465 6.927968 6.017023 4.916231 4.842946 48 H 3.562378 5.190806 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950696565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406753626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2989 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000201 -0.000003149 -0.000001991 2 9 -0.000000498 -0.000001478 -0.000000917 3 9 0.000002266 0.000002944 0.000001413 4 8 0.000000699 0.000000842 0.000000375 5 7 -0.000002207 0.000000766 0.000000963 6 7 -0.000002256 0.000001457 0.000001684 7 7 -0.000002945 0.000002256 0.000002268 8 7 0.000000384 -0.000000940 -0.000000811 9 7 0.000000000 0.000001705 0.000001113 10 6 -0.000002736 0.000002369 0.000002015 11 6 -0.000002297 0.000001247 0.000001267 12 6 -0.000001441 -0.000000331 0.000000102 13 6 0.000000013 -0.000000167 -0.000000082 14 6 0.000000856 -0.000001227 -0.000001024 15 6 0.000002346 -0.000001101 -0.000001293 16 6 0.000000361 -0.000001690 -0.000001253 17 6 -0.000000350 -0.000002752 -0.000001715 18 6 -0.000000044 -0.000001578 -0.000000813 19 6 0.000000180 0.000001077 0.000000921 20 6 -0.000000051 -0.000000810 -0.000000643 21 6 -0.000000781 -0.000001339 -0.000000682 22 6 -0.000000977 -0.000000575 -0.000000194 23 6 -0.000000010 0.000000477 0.000000260 24 6 0.000000767 0.000000975 0.000000323 25 6 0.000000697 0.000000349 0.000000028 26 6 0.000000645 0.000000255 0.000000049 27 6 0.000001272 0.000001427 0.000000668 28 6 0.000001529 0.000001881 0.000000803 29 6 0.000001271 0.000001106 0.000000464 30 6 0.000000523 -0.000000005 -0.000000104 31 6 0.000000174 -0.000000354 -0.000000399 32 1 -0.000003122 0.000003084 0.000002767 33 1 -0.000002293 0.000000838 0.000001110 34 1 0.000000552 0.000000486 0.000000145 35 1 0.000000428 -0.000001985 -0.000001376 36 1 -0.000000808 -0.000003383 -0.000002054 37 1 -0.000001419 -0.000002221 -0.000001082 38 1 -0.000001378 -0.000001048 -0.000000325 39 1 0.000001386 0.000001849 0.000000894 40 1 0.000001362 0.000000657 0.000000123 41 1 0.000001549 0.000002027 0.000000986 42 1 0.000001502 0.000001466 0.000000619 43 1 0.000000244 -0.000000607 -0.000000444 44 1 -0.000001856 -0.000001032 -0.000000175 45 1 -0.000001749 -0.000000700 -0.000000017 46 1 0.000002840 -0.000000355 -0.000000882 47 1 0.000002853 -0.000001875 -0.000001899 48 1 0.000002722 -0.000000837 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000049 Search for a local minimum. Step number 248 out of a maximum of 270 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 248 DE= -2.18D-11 DEPred=-1.09D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.71983957D-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= 2.67625263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 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0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.597328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980905 6.702274 2 9 0 -2.021070 10.794858 2.824872 3 9 0 2.455991 9.486232 0.047727 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085117 11.153080 5.099837 6 7 0 2.101570 10.866824 5.939411 7 7 0 2.715618 12.471316 4.466371 8 7 0 -0.528667 7.361644 6.475029 9 7 0 3.815388 4.272245 11.916712 10 6 0 3.051872 11.684256 5.520915 11 6 0 1.469584 12.101876 4.227239 12 6 0 -0.145200 10.402457 5.142132 13 6 0 -0.085432 9.167049 4.200852 14 6 0 -1.387757 8.319442 4.369450 15 6 0 -1.374622 7.097061 3.444436 16 6 0 -1.518756 7.871982 5.797062 17 6 0 -2.201517 7.295683 8.059297 18 6 0 -0.887687 7.036534 7.763090 19 6 0 3.017361 4.743807 11.213992 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089414 6.421180 10.051807 22 6 0 0.857880 5.858305 10.892274 23 6 0 2.035993 5.322360 10.351029 24 6 0 2.253862 5.357361 8.966508 25 6 0 1.297109 5.919497 8.134991 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199046 9.328118 2.028190 28 6 0 1.343966 9.807262 0.734071 29 6 0 0.385396 10.606015 0.126384 30 6 0 -0.757884 10.929725 0.851247 31 6 0 -0.900402 10.449184 2.143916 32 1 0 4.021032 11.717446 5.999911 33 1 0 0.817825 12.487726 3.456401 34 1 0 0.858015 7.949091 5.349003 35 1 0 -2.243731 8.952922 4.122448 36 1 0 -2.739553 7.102783 8.976851 37 1 0 -0.985832 6.855553 10.483149 38 1 0 0.698085 5.838267 11.965385 39 1 0 3.166936 4.942221 8.552167 40 1 0 1.457217 5.942142 7.062415 41 1 0 1.969907 8.712413 2.474862 42 1 0 0.533510 10.963849 -0.886774 43 1 0 -1.539961 11.550723 0.427230 44 1 0 -0.972767 11.058209 4.869082 45 1 0 -0.281763 10.076406 6.174460 46 1 0 -0.494576 6.482814 3.647960 47 1 0 -2.270160 6.489651 3.598498 48 1 0 -1.344997 7.410129 2.397536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866806 5.493769 2.823403 0.000000 6 N 5.907180 5.167367 6.061648 3.048719 1.349074 7 N 7.601618 5.285948 5.338778 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345496 12.620233 13.034816 8.925617 10.063303 10 C 7.189302 5.813296 5.928083 3.984776 2.080283 11 C 6.561160 3.982410 5.028211 3.741039 1.345160 12 C 4.052714 3.007085 5.792981 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985715 5.900261 2.441154 3.831199 15 C 3.744764 3.804663 5.649722 2.944306 5.024138 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298888 9.522401 4.944304 5.868550 18 C 2.542001 6.308372 8.758312 4.030756 5.284963 19 C 8.184975 11.505578 12.144595 7.892486 9.066158 20 C 3.980358 7.582256 9.429883 4.688939 5.977467 21 C 4.701045 8.665387 10.768251 6.001742 6.949273 22 C 6.075625 9.886399 11.546428 6.880415 7.851026 23 C 6.760274 10.151405 11.120802 6.682557 7.904206 24 C 6.290456 9.249925 9.830212 5.534740 7.064522 25 C 4.973136 7.935794 8.914507 4.405265 6.053717 26 C 5.253768 2.376527 3.627470 2.356603 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575822 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923785 2.347130 3.613629 4.795718 4.636492 31 C 5.591259 1.356130 4.072672 3.683523 3.629770 32 H 7.980759 6.887600 6.546462 4.704042 3.122217 33 H 6.737335 3.365108 4.828210 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264070 6.243009 3.360719 4.108189 36 H 2.451636 7.210720 10.602064 6.005779 6.787064 37 H 4.427397 8.674044 11.298878 6.505045 7.192886 38 H 6.777671 10.747584 12.586836 7.899442 8.690959 39 H 7.115923 9.693847 9.668452 5.729874 7.404547 40 H 4.910864 7.321482 7.922371 3.570862 5.580685 41 H 6.562427 4.515194 2.593464 2.246668 3.691911 42 H 8.885291 4.508963 2.598573 5.989637 6.014947 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113817 2.312376 6.121516 3.364315 2.072954 45 H 3.469337 3.842017 6.736501 2.721300 2.045092 46 H 4.222532 4.647729 5.539679 2.600253 5.139530 47 H 3.519087 4.381250 6.627516 3.931325 5.937969 48 H 4.645650 3.477943 4.927404 3.334118 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377213 0.000000 9 N 9.063872 11.132917 7.617553 0.000000 10 C 1.321517 1.358158 5.693467 9.819730 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270291 4.339881 2.937316 9.935291 4.233388 14 C 4.596666 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329340 6.704325 16 C 4.700649 6.391756 1.303979 8.880390 5.958216 17 C 5.980261 7.992153 2.304925 7.760411 7.300757 18 C 5.189661 7.306779 1.376115 6.856586 6.492210 19 C 8.133339 10.263324 6.471874 1.163200 8.976756 20 C 5.554463 7.784809 2.454832 5.389839 6.772985 21 C 6.440183 8.698818 3.724346 4.831488 7.622114 22 C 7.152823 9.406133 4.867709 3.508834 8.222336 23 C 7.085743 9.284323 5.075385 2.592365 8.052064 24 C 6.288139 8.430469 4.238760 3.509921 7.248347 25 C 5.472090 7.641811 2.858097 4.832865 6.568488 26 C 3.967345 4.235140 4.396091 11.257938 4.550651 27 C 4.298815 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719898 5.417926 29 C 6.066675 5.267330 7.187959 13.816415 6.113400 30 C 5.836938 5.245078 6.664133 13.699685 6.073661 31 C 4.857163 4.749570 5.331945 12.486024 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149867 6.099334 12.167842 3.146228 34 H 3.226170 4.967922 1.880403 8.087030 4.335207 35 H 5.083897 6.090363 3.317868 10.925759 6.120401 36 H 6.843282 8.883944 3.348751 7.721527 8.153158 37 H 6.802051 9.024364 4.065729 5.637402 8.015185 38 H 7.972986 10.212883 5.828344 3.488893 9.013717 39 H 6.562196 8.578151 4.881146 3.491350 7.393021 40 H 5.092035 7.138146 2.510726 5.649224 6.155568 41 H 4.081901 4.318743 4.905995 10.595727 4.391006 42 H 7.004643 5.974129 8.264397 14.814775 6.922399 43 H 6.641731 5.939032 7.426100 14.617257 6.859182 44 H 3.260948 3.970294 4.054736 10.892421 4.124868 45 H 2.521960 4.199696 2.742488 9.135010 3.758380 46 H 5.586615 6.843778 2.960714 9.583041 6.568124 47 H 6.614494 7.835273 3.473845 10.542460 7.681382 48 H 6.030957 6.810601 4.158690 11.273447 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809514 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159688 4.731842 4.781989 3.914749 4.692563 18 C 6.611857 4.330144 4.227558 3.662338 4.346441 19 C 10.264088 8.881981 8.853051 8.890331 9.230022 20 C 7.309191 5.297186 5.226719 4.916641 5.465133 21 C 8.284103 6.321280 6.463241 6.130112 6.765052 22 C 9.153089 7.397270 7.524144 7.324433 7.873301 23 C 9.153330 7.595893 7.556901 7.515574 7.904612 24 C 8.280352 6.770106 6.534332 6.570255 6.832696 25 C 7.315879 5.579820 5.285401 5.210330 5.525044 26 C 3.187441 2.502643 1.520225 2.534738 3.002054 27 C 3.550034 3.557786 2.529089 3.631870 3.688785 28 C 4.181298 4.690722 3.804158 4.784547 4.699147 29 C 4.497785 5.047841 4.346676 5.135766 5.140028 30 C 4.211041 4.366359 3.844356 4.425841 4.668437 31 C 3.562086 3.092219 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819470 34 H 4.344881 2.658616 1.921397 2.477938 3.055814 35 H 4.869866 2.746769 2.170311 1.093160 2.158535 36 H 8.078773 5.685383 5.840866 4.953358 5.698306 37 H 8.525807 6.466347 6.754331 6.299352 7.053578 38 H 9.985334 8.252256 8.484259 8.258644 8.859303 39 H 8.535025 7.239665 6.881933 7.045989 7.166449 40 H 6.780906 5.113671 4.579119 4.582302 4.737396 41 H 3.848325 3.800560 2.722160 3.875280 3.838661 42 H 5.322073 6.092907 5.430978 6.189672 6.111661 43 H 4.878647 5.049176 4.694441 5.099552 5.382004 44 H 2.732450 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726899 6.610662 5.693392 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032463 2.500824 3.717029 1.403042 22 C 5.971975 4.410411 3.771871 2.451319 2.424050 23 C 6.314699 5.206009 4.264237 1.429165 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760320 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716914 10.206272 6.707144 27 C 4.869412 7.215877 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758723 8.697227 29 C 6.577029 8.976721 8.525328 12.815138 9.497483 30 C 5.864282 8.200385 7.933937 12.645336 9.045849 31 C 4.513292 6.828558 6.574303 11.409052 7.713495 32 H 6.746703 7.906527 7.008228 8.765023 7.076471 33 H 5.678327 7.567059 7.153450 11.179734 8.001363 34 H 2.419864 4.139247 3.115774 7.023867 3.712008 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611477 2.941902 37 H 4.824578 2.747119 2.727839 4.584665 2.162945 38 H 6.862841 5.078314 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765875 4.026436 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048283 9.605403 13.830653 10.570264 43 H 6.509122 8.763073 8.638183 13.544648 9.826016 44 H 3.363227 5.083689 4.955441 9.800545 6.064518 45 H 2.555792 3.869172 3.483062 8.044732 4.413094 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533556 4.422007 9.434065 5.597923 48 H 3.435153 5.727326 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969656 9.001911 8.952581 7.852896 6.652470 27 C 8.630692 9.525124 9.274493 8.063486 6.994379 28 C 10.017001 10.909611 10.633866 9.402263 8.360055 29 C 10.782036 11.775754 11.626901 10.449274 9.323758 30 C 10.267625 11.364515 11.379549 10.294625 9.076250 31 C 8.911636 10.035013 10.112538 9.078755 7.825605 32 H 7.833521 8.262583 7.985595 7.237006 6.752373 33 H 9.006966 9.962080 10.018098 9.124998 8.078400 34 H 5.034728 5.924461 5.771274 4.663882 3.474735 35 H 6.797653 8.063944 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278647 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179281 8.957419 8.575012 7.312898 6.347448 42 H 11.860709 12.842031 12.663809 11.466450 10.364401 43 H 11.002216 12.151971 12.249968 11.210267 9.958376 44 H 7.010206 8.165116 8.485537 7.726558 6.498066 45 H 5.332119 6.430314 6.739190 6.041053 4.859673 46 H 6.416947 7.395893 7.258206 6.091593 4.864248 47 H 6.812161 7.961306 8.093342 7.110864 5.799160 48 H 7.819359 8.911868 8.890890 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426515 6.208426 6.996531 7.068754 33 H 3.021508 3.488300 3.856525 3.849265 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271937 8.291476 9.588157 10.018418 9.197713 37 H 8.273046 9.075991 10.449165 11.099946 10.460610 38 H 9.977505 10.544092 11.929480 12.766798 12.311248 39 H 8.079401 8.103762 9.386930 10.526601 10.514684 40 H 5.843019 6.072471 7.416192 8.426685 8.268087 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735656 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107766 5.412156 46 H 3.330315 3.686159 4.787791 5.493327 5.259844 47 H 4.009939 4.749542 5.680967 6.004332 5.435864 48 H 2.665376 3.207375 3.967856 4.285566 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962747 4.917598 0.000000 35 H 2.820979 7.100332 4.723514 3.483238 0.000000 36 H 7.827508 8.709925 8.492815 5.178804 5.218628 37 H 9.080985 8.294945 9.184211 5.563726 6.814674 38 H 10.967085 9.010749 10.799650 6.946773 8.936834 39 H 9.377395 7.290210 9.403180 4.963127 8.061231 40 H 7.075551 6.407511 7.500455 2.706042 5.604036 41 H 3.371138 5.065896 4.067395 3.174847 4.530688 42 H 3.392059 7.756104 4.611529 6.933901 6.070354 43 H 2.137623 7.874466 3.951329 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639877 2.570028 45 H 4.094748 4.608419 3.796235 2.550675 3.053242 46 H 4.261330 7.302312 6.149639 2.621644 3.063677 47 H 4.435081 8.525006 6.747795 3.870363 2.518517 48 H 3.081857 7.766876 5.619696 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324993 0.000000 38 H 4.727334 2.463224 0.000000 39 H 6.303570 4.963367 4.306760 0.000000 40 H 4.756578 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735959 9.997413 7.251266 5.383576 42 H 11.086562 12.184483 13.837509 11.501675 9.447771 43 H 9.711807 11.111848 13.067900 11.482237 9.190480 44 H 5.969983 7.012862 8.966440 8.252730 6.073687 45 H 4.768287 5.425349 7.242703 6.626226 4.572161 46 H 5.815614 6.862949 8.427184 6.311207 3.969927 47 H 5.433502 7.012974 8.901661 7.516341 5.117795 48 H 6.732506 8.112564 9.909020 8.020448 5.636354 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460312 5.950432 4.504922 0.000000 45 H 4.540652 7.163326 6.065255 1.773537 0.000000 46 H 3.524337 6.457589 6.095050 4.759627 4.397999 47 H 4.917459 6.927963 6.017024 4.916232 4.842945 48 H 3.562375 5.190800 4.589622 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945484121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401541397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000034 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000278 -0.000003154 -0.000002045 2 9 -0.000000406 -0.000001561 -0.000000865 3 9 0.000002246 0.000002963 0.000001402 4 8 0.000000638 0.000000798 0.000000378 5 7 -0.000001954 0.000000706 0.000000957 6 7 -0.000002380 0.000001418 0.000001275 7 7 -0.000002777 0.000002292 0.000002034 8 7 0.000000484 -0.000000996 -0.000000597 9 7 0.000000020 0.000001724 0.000001124 10 6 -0.000002842 0.000002344 0.000002422 11 6 -0.000002554 0.000001216 0.000001516 12 6 -0.000001460 -0.000000369 0.000000108 13 6 0.000000323 -0.000000022 -0.000000135 14 6 0.000000733 -0.000001341 -0.000001032 15 6 0.000002444 -0.000001060 -0.000001251 16 6 0.000000361 -0.000001659 -0.000001150 17 6 -0.000000433 -0.000002739 -0.000001700 18 6 0.000000001 -0.000001490 -0.000001189 19 6 -0.000000119 0.000001207 0.000000650 20 6 -0.000000023 -0.000000875 -0.000000477 21 6 -0.000000780 -0.000001286 -0.000000691 22 6 -0.000000616 -0.000000722 -0.000000279 23 6 -0.000000064 0.000000522 0.000000333 24 6 0.000000739 0.000000938 0.000000531 25 6 0.000000769 0.000000233 0.000000050 26 6 0.000000488 0.000000369 0.000000075 27 6 0.000001250 0.000001480 0.000000654 28 6 0.000001651 0.000001793 0.000000891 29 6 0.000001198 0.000001168 0.000000430 30 6 0.000000551 -0.000000013 -0.000000159 31 6 0.000000208 -0.000000428 -0.000000177 32 1 -0.000003056 0.000003120 0.000002751 33 1 -0.000002314 0.000000825 0.000001065 34 1 0.000000569 0.000000464 0.000000233 35 1 0.000000350 -0.000001955 -0.000001397 36 1 -0.000000743 -0.000003410 -0.000002039 37 1 -0.000001425 -0.000002137 -0.000001100 38 1 -0.000001377 -0.000000992 -0.000000359 39 1 0.000001325 0.000001827 0.000000893 40 1 0.000001314 0.000000650 0.000000102 41 1 0.000001532 0.000002043 0.000000957 42 1 0.000001504 0.000001475 0.000000601 43 1 0.000000238 -0.000000601 -0.000000463 44 1 -0.000001883 -0.000001009 -0.000000288 45 1 -0.000001775 -0.000000674 -0.000000045 46 1 0.000002787 -0.000000349 -0.000000899 47 1 0.000002817 -0.000001899 -0.000001908 48 1 0.000002719 -0.000000835 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000045 Search for a local minimum. Step number 249 out of a maximum of 270 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 249 DE= -1.32D-11 DEPred=-1.60D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.38554660D-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= 2.67625256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002024 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27211 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.063906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980900 6.702269 2 9 0 -2.021072 10.794851 2.824873 3 9 0 2.455999 9.486249 0.047733 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085113 11.153076 5.099841 6 7 0 2.101565 10.866816 5.939413 7 7 0 2.715610 12.471320 4.466384 8 7 0 -0.528667 7.361638 6.475025 9 7 0 3.815389 4.272251 11.916711 10 6 0 3.051865 11.684255 5.520924 11 6 0 1.469576 12.101879 4.227250 12 6 0 -0.145204 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319435 4.369445 15 6 0 -1.374618 7.097055 3.444430 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201516 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017361 4.743812 11.213990 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089396 6.421217 10.051807 22 6 0 0.857898 5.858343 10.892275 23 6 0 2.035993 5.322363 10.351027 24 6 0 2.253846 5.357328 8.966503 25 6 0 1.297093 5.919462 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807273 0.734075 29 6 0 0.385400 10.606025 0.126389 30 6 0 -0.757884 10.929728 0.851251 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717444 5.999920 33 1 0 0.817816 12.487732 3.456414 34 1 0 0.858015 7.949086 5.349002 35 1 0 -2.243732 8.952914 4.122443 36 1 0 -2.739550 7.102781 8.976849 37 1 0 -0.985801 6.855619 10.483149 38 1 0 0.698117 5.838334 11.965388 39 1 0 3.166906 4.942161 8.552160 40 1 0 1.457188 5.942081 7.062406 41 1 0 1.969913 8.712421 2.474864 42 1 0 0.533514 10.963863 -0.886768 43 1 0 -1.539962 11.550725 0.427234 44 1 0 -0.972771 11.058203 4.869079 45 1 0 -0.281770 10.076400 6.174459 46 1 0 -0.494573 6.482808 3.647957 47 1 0 -2.270156 6.489645 3.598488 48 1 0 -1.344989 7.410124 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411582 3.866806 5.493764 2.823403 0.000000 6 N 5.907175 5.167367 6.061640 3.048716 1.349074 7 N 7.601612 5.285950 5.338776 4.404490 2.190333 8 N 2.553900 5.228559 7.398128 2.731130 4.344010 9 N 9.345494 12.620226 13.034814 8.925612 10.063293 10 C 7.189297 5.813297 5.928078 3.984777 2.080283 11 C 6.561155 3.982413 5.028211 3.741044 1.345160 12 C 4.052710 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744767 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198738 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308366 8.758312 4.030753 5.284955 19 C 8.184973 11.505571 12.144593 7.892481 9.066150 20 C 3.980358 7.582250 9.429883 4.688936 5.977459 21 C 4.701046 8.665369 10.768238 6.001727 6.949239 22 C 6.075625 9.886382 11.546416 6.880401 7.850994 23 C 6.760273 10.151399 11.120801 6.682553 7.904197 24 C 6.290454 9.249929 9.830225 5.534750 7.064539 25 C 4.973134 7.935800 8.914521 4.405277 6.053738 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574697 28 C 7.601943 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052138 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980754 6.887601 6.546455 4.704042 3.122217 33 H 6.737330 3.365112 4.828214 4.230251 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221677 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005776 6.787056 37 H 4.427398 8.674015 11.298855 6.505020 7.192832 38 H 6.777672 10.747561 12.586817 7.899423 8.690914 39 H 7.115920 9.693859 9.668475 5.729893 7.404582 40 H 4.910860 7.321499 7.922398 3.570892 5.580732 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374235 44 H 4.113815 2.312373 6.121509 3.364315 2.072953 45 H 3.469331 3.842014 6.736500 2.721303 2.045092 46 H 4.222533 4.647728 5.539688 2.600253 5.139531 47 H 3.519093 4.381247 6.627522 3.931326 5.937969 48 H 4.645654 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377212 0.000000 9 N 9.063861 11.132907 7.617551 0.000000 10 C 1.321517 1.358158 5.693465 9.819718 0.000000 11 C 2.203699 1.321466 5.613854 11.222019 2.086058 12 C 2.428840 3.594595 3.342183 9.957940 3.465220 13 C 3.270288 4.339884 2.937315 9.935286 4.233388 14 C 4.596664 5.838251 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329339 6.704325 16 C 4.700646 6.391755 1.303979 8.880388 5.958214 17 C 5.980252 7.992144 2.304925 7.760409 7.300748 18 C 5.189653 7.306772 1.376115 6.856585 6.492202 19 C 8.133328 10.263315 6.471872 1.163200 8.976745 20 C 5.554453 7.784801 2.454832 5.389838 6.772976 21 C 6.440144 8.698779 3.724342 4.831487 7.622073 22 C 7.152787 9.406096 4.867706 3.508833 8.222296 23 C 7.085732 9.284314 5.075383 2.592364 8.052053 24 C 6.288158 8.430491 4.238762 3.509920 7.248369 25 C 5.472113 7.641836 2.858100 4.832864 6.568514 26 C 3.967341 4.235143 4.396090 11.257934 4.550650 27 C 4.298809 4.257278 5.160078 11.410079 4.602549 28 C 5.365829 4.786301 6.515091 12.719895 5.417922 29 C 6.066670 5.267331 7.187958 13.816411 6.113397 30 C 5.836934 5.245079 6.664131 13.699680 6.073660 31 C 4.857161 4.749573 5.331942 12.486019 5.343219 32 H 2.100370 2.150389 6.316524 9.512181 1.081578 33 H 3.231201 2.149868 6.099333 12.167834 3.146228 34 H 3.226166 4.967925 1.880402 8.087025 4.335207 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843273 8.883934 3.348751 7.721523 8.153147 37 H 6.801991 9.024301 4.065721 5.637403 8.015120 38 H 7.972935 10.212828 5.828340 3.488893 9.013659 39 H 6.562236 8.578198 4.881150 3.491349 7.393068 40 H 5.092087 7.138201 2.510732 5.649224 6.155625 41 H 4.081893 4.318744 4.905997 10.595724 4.391003 42 H 7.004637 5.974128 8.264396 14.814771 6.922396 43 H 6.641729 5.939034 7.426098 14.617251 6.859182 44 H 3.260949 3.970292 4.054736 10.892416 4.124868 45 H 2.521962 4.199696 2.742487 9.135005 3.758381 46 H 5.586612 6.843784 2.960712 9.583039 6.568126 47 H 6.614492 7.835276 3.473848 10.542463 7.681383 48 H 6.030952 6.810604 4.158689 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611851 4.330138 4.227555 3.662337 4.346442 19 C 10.264079 8.881974 8.853047 8.890329 9.230021 20 C 7.309184 5.297181 5.226716 4.916640 5.465134 21 C 8.284068 6.321253 6.463224 6.130107 6.765056 22 C 9.153057 7.397247 7.524130 7.324428 7.873305 23 C 9.153322 7.595887 7.556896 7.515572 7.904611 24 C 8.280372 6.770119 6.534340 6.570258 6.832692 25 C 7.315901 5.579836 5.285411 5.210333 5.525040 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550036 3.557783 2.529089 3.631872 3.688790 28 C 4.181299 4.690719 3.804158 4.784549 4.699152 29 C 4.497786 5.047838 4.346676 5.135767 5.140032 30 C 4.211043 4.366356 3.844355 4.425840 4.668439 31 C 3.562089 3.092216 2.557152 3.118703 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344884 2.658617 1.921397 2.477939 3.055815 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685377 5.840863 4.953359 5.698309 37 H 8.525749 6.466304 6.754304 6.299342 7.053583 38 H 9.985286 8.252222 8.484239 8.258637 8.859308 39 H 8.535065 7.239691 6.881950 7.045994 7.166443 40 H 6.780956 5.113708 4.579144 4.582309 4.737387 41 H 3.848327 3.800558 2.722160 3.875283 3.838665 42 H 5.322073 6.092904 5.430977 6.189673 6.111665 43 H 4.878648 5.049173 4.694440 5.099552 5.382005 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980587 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716911 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425981 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645331 9.045845 31 C 4.513290 6.828554 6.574299 11.409046 7.713491 32 H 6.746701 7.906518 7.008220 8.765011 7.076461 33 H 5.678327 7.567051 7.153444 11.179726 8.001356 34 H 2.419865 4.139245 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862837 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765879 4.026429 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240174 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363227 5.083685 4.955437 9.800540 6.064514 45 H 2.555790 3.869164 3.483055 8.044728 4.413088 46 H 2.756332 4.799407 4.170784 8.520718 5.052548 47 H 2.703542 4.533563 4.422012 9.434068 5.597928 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952577 7.852904 6.652481 27 C 8.630678 9.525111 9.274491 8.063497 6.994391 28 C 10.016988 10.909598 10.633864 9.402273 8.360068 29 C 10.782021 11.775740 11.626898 10.449283 9.323769 30 C 10.267609 11.364500 11.379545 10.294633 9.076259 31 C 8.911619 10.034998 10.112533 9.078762 7.825614 32 H 7.833478 8.262541 7.985583 7.237031 6.752400 33 H 9.006933 9.962050 10.018091 9.125016 8.078422 34 H 5.034714 5.924448 5.771270 4.663889 3.474746 35 H 6.797648 8.063939 8.384045 7.524717 6.151403 36 H 2.939963 4.261351 5.278643 5.289680 4.289926 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312909 6.347462 42 H 11.860694 12.842017 12.663806 11.466460 10.364413 43 H 11.002199 12.151955 12.249963 11.210274 9.958384 44 H 7.010183 8.165095 8.485533 7.726572 6.498082 45 H 5.332092 6.430291 6.739185 6.041068 4.859692 46 H 6.416950 7.395896 7.258205 6.091587 4.864241 47 H 6.812174 7.961318 8.093345 7.110859 5.799153 48 H 7.819360 8.911869 8.890888 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208421 6.996528 7.068753 33 H 3.021514 3.488306 3.856530 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100760 36 H 7.271935 8.291475 9.588156 10.018417 9.197710 37 H 8.273020 9.075966 10.449141 11.099920 10.460583 38 H 9.977484 10.544072 11.929459 12.766776 12.311226 39 H 8.079418 8.103783 9.386951 10.526621 10.514701 40 H 5.843043 6.072498 7.416218 8.426709 8.268108 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962746 4.917602 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709914 8.492806 5.178801 5.218629 37 H 9.080957 8.294878 9.184157 5.563703 6.814663 38 H 10.967063 9.010686 10.799605 6.946755 8.936827 39 H 9.377411 7.290261 9.403217 4.963144 8.061236 40 H 7.075572 6.407570 7.500501 2.706072 5.604043 41 H 3.371138 5.065891 4.067400 3.174849 4.530690 42 H 3.392059 7.756100 4.611532 6.933903 6.070354 43 H 2.137623 7.874465 3.951333 6.553312 4.571485 44 H 2.793322 5.162500 2.691724 3.639878 2.570029 45 H 4.094745 4.608420 3.796232 2.550677 3.053242 46 H 4.261333 7.302313 6.149647 2.621645 3.063677 47 H 4.435081 8.525006 6.747800 3.870365 2.518516 48 H 3.081858 7.766873 5.619703 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962479 2.478375 0.000000 41 H 8.188150 8.735937 9.997395 7.251288 5.383606 42 H 11.086561 12.184457 13.837487 11.501696 9.447795 43 H 9.711803 11.111820 13.067877 11.482253 9.190500 44 H 5.969979 7.012822 8.966410 8.252756 6.073720 45 H 4.768279 5.425302 7.242669 6.626254 4.572200 46 H 5.815615 6.862955 8.427189 6.311198 3.969913 47 H 5.433510 7.012993 8.901678 7.516329 5.117777 48 H 6.732510 8.112566 9.909022 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950425 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562377 5.190804 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950025390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406082488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000028 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1325 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1102 583. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000144 -0.000003169 -0.000002003 2 9 -0.000000551 -0.000001463 -0.000000892 3 9 0.000002253 0.000002949 0.000001423 4 8 0.000000674 0.000000839 0.000000374 5 7 -0.000002272 0.000000723 0.000000951 6 7 -0.000002177 0.000001428 0.000001752 7 7 -0.000002982 0.000002184 0.000002332 8 7 0.000000352 -0.000000876 -0.000000983 9 7 0.000000007 0.000001701 0.000001120 10 6 -0.000002761 0.000002441 0.000001925 11 6 -0.000002161 0.000001369 0.000001242 12 6 -0.000001496 -0.000000408 0.000000119 13 6 0.000000017 -0.000000193 -0.000000079 14 6 0.000000836 -0.000001245 -0.000000966 15 6 0.000002363 -0.000001077 -0.000001271 16 6 0.000000420 -0.000001699 -0.000001228 17 6 -0.000000514 -0.000002721 -0.000001668 18 6 -0.000000040 -0.000001567 -0.000000855 19 6 -0.000000042 0.000001208 0.000000722 20 6 0.000000002 -0.000000851 -0.000000564 21 6 -0.000000804 -0.000001336 -0.000000581 22 6 -0.000000814 -0.000000653 -0.000000261 23 6 0.000000094 0.000000418 0.000000364 24 6 0.000000764 0.000000962 0.000000509 25 6 0.000000777 0.000000312 -0.000000029 26 6 0.000000615 0.000000269 0.000000101 27 6 0.000001291 0.000001432 0.000000639 28 6 0.000001516 0.000001903 0.000000771 29 6 0.000001255 0.000001103 0.000000501 30 6 0.000000556 -0.000000015 -0.000000128 31 6 0.000000249 -0.000000363 -0.000000465 32 1 -0.000003144 0.000003074 0.000002764 33 1 -0.000002322 0.000000825 0.000001098 34 1 0.000000562 0.000000492 0.000000147 35 1 0.000000435 -0.000001998 -0.000001375 36 1 -0.000000798 -0.000003393 -0.000002035 37 1 -0.000001425 -0.000002203 -0.000001100 38 1 -0.000001395 -0.000001025 -0.000000348 39 1 0.000001353 0.000001855 0.000000876 40 1 0.000001338 0.000000660 0.000000108 41 1 0.000001556 0.000002021 0.000000995 42 1 0.000001500 0.000001462 0.000000632 43 1 0.000000247 -0.000000610 -0.000000442 44 1 -0.000001852 -0.000001011 -0.000000185 45 1 -0.000001742 -0.000000677 -0.000000017 46 1 0.000002826 -0.000000353 -0.000000891 47 1 0.000002855 -0.000001879 -0.000001907 48 1 0.000002722 -0.000000843 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000048 Search for a local minimum. Step number 250 out of a maximum of 270 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 250 DE= 6.37D-12 DEPred=-1.06D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05536 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.15650513D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 -0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.064462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980905 6.702274 2 9 0 -2.021070 10.794857 2.824871 3 9 0 2.455993 9.486233 0.047729 4 8 0 1.048788 8.394541 4.499217 5 7 0 1.085117 11.153080 5.099837 6 7 0 2.101570 10.866824 5.939410 7 7 0 2.715617 12.471317 4.466371 8 7 0 -0.528668 7.361644 6.475029 9 7 0 3.815388 4.272245 11.916712 10 6 0 3.051871 11.684257 5.520915 11 6 0 1.469583 12.101876 4.227239 12 6 0 -0.145200 10.402456 5.142133 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387757 8.319441 4.369450 15 6 0 -1.374622 7.097061 3.444436 16 6 0 -1.518757 7.871981 5.797061 17 6 0 -2.201517 7.295683 8.059297 18 6 0 -0.887687 7.036533 7.763090 19 6 0 3.017361 4.743807 11.213991 20 6 0 0.112753 6.453840 8.663790 21 6 0 -0.089412 6.421183 10.051807 22 6 0 0.857882 5.858308 10.892274 23 6 0 2.035993 5.322360 10.351028 24 6 0 2.253861 5.357358 8.966507 25 6 0 1.297108 5.919494 8.134990 26 6 0 0.058480 9.646032 2.765253 27 6 0 1.199047 9.328119 2.028190 28 6 0 1.343967 9.807263 0.734072 29 6 0 0.385397 10.606015 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900401 10.449183 2.143916 32 1 0 4.021032 11.717446 5.999910 33 1 0 0.817823 12.487727 3.456402 34 1 0 0.858015 7.949091 5.349004 35 1 0 -2.243731 8.952922 4.122448 36 1 0 -2.739553 7.102783 8.976851 37 1 0 -0.985829 6.855558 10.483149 38 1 0 0.698088 5.838272 11.965385 39 1 0 3.166933 4.942216 8.552166 40 1 0 1.457215 5.942137 7.062414 41 1 0 1.969908 8.712414 2.474863 42 1 0 0.533511 10.963850 -0.886773 43 1 0 -1.539960 11.550722 0.427230 44 1 0 -0.972768 11.058209 4.869081 45 1 0 -0.281763 10.076406 6.174460 46 1 0 -0.494577 6.482813 3.647960 47 1 0 -2.270160 6.489651 3.598497 48 1 0 -1.344996 7.410129 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889058 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624298 4.241342 4.794556 0.000000 5 N 5.411587 3.866806 5.493768 2.823403 0.000000 6 N 5.907180 5.167367 6.061646 3.048719 1.349074 7 N 7.601618 5.285947 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345495 12.620233 13.034814 8.925616 10.063302 10 C 7.189302 5.813296 5.928081 3.984776 2.080283 11 C 6.561160 3.982410 5.028211 3.741040 1.345160 12 C 4.052714 3.007086 5.792980 2.422948 1.441841 13 C 4.016830 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985715 5.900262 2.441154 3.831199 15 C 3.744764 3.804662 5.649723 2.944306 5.024139 16 C 1.735872 4.198742 7.173511 2.923996 4.246397 17 C 1.715255 6.298888 9.522402 4.944304 5.868550 18 C 2.542001 6.308372 8.758312 4.030755 5.284962 19 C 8.184974 11.505578 12.144593 7.892485 9.066158 20 C 3.980358 7.582256 9.429883 4.688939 5.977467 21 C 4.701045 8.665387 10.768249 6.001741 6.949271 22 C 6.075625 9.886398 11.546426 6.880414 7.851024 23 C 6.760274 10.151405 11.120801 6.682556 7.904206 24 C 6.290456 9.249925 9.830212 5.534741 7.064524 25 C 4.973136 7.935795 8.914507 4.405266 6.053720 26 C 5.253768 2.376527 3.627470 2.356602 2.962341 27 C 6.423371 3.627006 2.350987 2.645774 3.574700 28 C 7.601943 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052140 30 C 6.923786 2.347130 3.613629 4.795718 4.636492 31 C 5.591259 1.356130 4.072672 3.683523 3.629769 32 H 7.980759 6.887600 6.546459 4.704042 3.122217 33 H 6.737335 3.365108 4.828210 4.230246 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264070 6.243009 3.360719 4.108189 36 H 2.451636 7.210720 10.602064 6.005778 6.787064 37 H 4.427397 8.674043 11.298875 6.505042 7.192883 38 H 6.777671 10.747583 12.586833 7.899440 8.690956 39 H 7.115922 9.693848 9.668453 5.729875 7.404550 40 H 4.910864 7.321484 7.922372 3.570864 5.580689 41 H 6.562427 4.515194 2.593464 2.246667 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014946 43 H 7.364751 2.559586 4.513732 5.765777 5.374235 44 H 4.113817 2.312377 6.121515 3.364315 2.072954 45 H 3.469337 3.842018 6.736501 2.721301 2.045092 46 H 4.222532 4.647729 5.539680 2.600253 5.139530 47 H 3.519088 4.381250 6.627517 3.931325 5.937969 48 H 4.645651 3.477942 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377213 0.000000 9 N 9.063872 11.132917 7.617553 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342185 9.957945 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596666 5.838249 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157553 10.329339 6.704325 16 C 4.700649 6.391756 1.303979 8.880389 5.958216 17 C 5.980261 7.992153 2.304925 7.760411 7.300757 18 C 5.189661 7.306779 1.376115 6.856586 6.492211 19 C 8.133339 10.263324 6.471873 1.163200 8.976756 20 C 5.554463 7.784809 2.454832 5.389839 6.772986 21 C 6.440181 8.698816 3.724346 4.831487 7.622112 22 C 7.152821 9.406131 4.867709 3.508833 8.222334 23 C 7.085743 9.284323 5.075385 2.592364 8.052064 24 C 6.288141 8.430471 4.238760 3.509921 7.248350 25 C 5.472093 7.641814 2.858098 4.832865 6.568491 26 C 3.967344 4.235140 4.396091 11.257937 4.550651 27 C 4.298814 4.257277 5.160077 11.410081 4.602550 28 C 5.365834 4.786300 6.515090 12.719897 5.417924 29 C 6.066674 5.267329 7.187959 13.816414 6.113398 30 C 5.836937 5.245077 6.664133 13.699684 6.073660 31 C 4.857163 4.749570 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316527 9.512195 1.081578 33 H 3.231202 2.149868 6.099334 12.167842 3.146228 34 H 3.226170 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090363 3.317868 10.925759 6.120401 36 H 6.843283 8.883944 3.348752 7.721527 8.153158 37 H 6.802047 9.024360 4.065728 5.637402 8.015181 38 H 7.972983 10.212880 5.828344 3.488893 9.013713 39 H 6.562200 8.578156 4.881146 3.491350 7.393026 40 H 5.092040 7.138151 2.510727 5.649224 6.155574 41 H 4.081899 4.318743 4.905995 10.595725 4.391005 42 H 7.004641 5.974127 8.264396 14.814773 6.922397 43 H 6.641731 5.939031 7.426100 14.617256 6.859181 44 H 3.260948 3.970294 4.054736 10.892421 4.124868 45 H 2.521960 4.199697 2.742488 9.135009 3.758380 46 H 5.586615 6.843779 2.960713 9.583040 6.568125 47 H 6.614494 7.835273 3.473846 10.542460 7.681382 48 H 6.030956 6.810601 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411703 2.952777 2.505893 1.501818 2.481154 17 C 7.159688 4.731842 4.781989 3.914749 4.692563 18 C 6.611857 4.330144 4.227558 3.662338 4.346441 19 C 10.264088 8.881980 8.853050 8.890330 9.230022 20 C 7.309192 5.297186 5.226719 4.916641 5.465133 21 C 8.284101 6.321278 6.463239 6.130112 6.765052 22 C 9.153088 7.397269 7.524143 7.324432 7.873302 23 C 9.153330 7.595892 7.556900 7.515574 7.904611 24 C 8.280355 6.770107 6.534332 6.570256 6.832696 25 C 7.315881 5.579821 5.285402 5.210331 5.525044 26 C 3.187442 2.502643 1.520225 2.534738 3.002054 27 C 3.550033 3.557785 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699148 29 C 4.497784 5.047841 4.346676 5.135767 5.140029 30 C 4.211041 4.366359 3.844356 4.425841 4.668437 31 C 3.562086 3.092219 2.557153 3.118704 3.626701 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520935 4.803420 5.819471 34 H 4.344882 2.658616 1.921397 2.477938 3.055815 35 H 4.869866 2.746769 2.170311 1.093160 2.158534 36 H 8.078773 5.685383 5.840866 4.953358 5.698306 37 H 8.525803 6.466344 6.754329 6.299351 7.053579 38 H 9.985331 8.252253 8.484257 8.258643 8.859303 39 H 8.535029 7.239667 6.881934 7.045990 7.166449 40 H 6.780911 5.113674 4.579121 4.582303 4.737395 41 H 3.848325 3.800560 2.722160 3.875281 3.838661 42 H 5.322072 6.092907 5.430978 6.189673 6.111661 43 H 4.878646 5.049176 4.694441 5.099553 5.382004 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310802 1.091172 2.181881 2.751038 4.186153 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227441 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717065 3.032463 2.500824 3.717028 1.403042 22 C 5.971975 4.410411 3.771872 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942725 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481817 3.717762 1.402801 26 C 3.850558 6.217607 5.716913 10.206271 6.707144 27 C 4.869413 7.215877 6.518811 10.425982 7.312502 28 C 6.129793 8.516890 7.878091 11.758721 8.697227 29 C 6.577030 8.976721 8.525328 12.815136 9.497483 30 C 5.864282 8.200385 7.933937 12.645335 9.045849 31 C 4.513292 6.828558 6.574303 11.409051 7.713495 32 H 6.746703 7.906528 7.008228 8.765023 7.076471 33 H 5.678327 7.567059 7.153449 11.179734 8.001363 34 H 2.419864 4.139247 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824577 2.747120 2.727839 4.584665 2.162944 38 H 6.862841 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882345 4.631279 2.673397 3.409616 40 H 3.765876 4.026436 2.680898 4.594088 2.152632 41 H 4.890205 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048283 9.605402 13.830652 10.570264 43 H 6.509122 8.763074 8.638183 13.544647 9.826016 44 H 3.363227 5.083690 4.955441 9.800544 6.064518 45 H 2.555792 3.869172 3.483062 8.044732 4.413094 46 H 2.756332 4.799406 4.170784 8.520720 5.052548 47 H 2.703540 4.533556 4.422007 9.434065 5.597924 48 H 3.435153 5.727327 5.397952 10.191630 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969655 9.001910 8.952580 7.852896 6.652471 27 C 8.630691 9.525122 9.274492 8.063486 6.994380 28 C 10.017000 10.909610 10.633866 9.402263 8.360056 29 C 10.782035 11.775752 11.626900 10.449274 9.323758 30 C 10.267624 11.364514 11.379548 10.294626 9.076250 31 C 8.911635 10.035012 10.112538 9.078756 7.825606 32 H 7.833519 8.262581 7.985595 7.237010 6.752376 33 H 9.006964 9.962078 10.018098 9.125000 8.078403 34 H 5.034727 5.924459 5.771273 4.663882 3.474735 35 H 6.797653 8.063943 8.384046 7.524714 6.151400 36 H 2.939958 4.261349 5.278646 5.289688 4.289934 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179280 8.957417 8.575011 7.312898 6.347449 42 H 11.860708 12.842030 12.663808 11.466450 10.364402 43 H 11.002215 12.151970 12.249968 11.210267 9.958376 44 H 7.010204 8.165114 8.485537 7.726560 6.498068 45 H 5.332118 6.430312 6.739190 6.041054 4.859675 46 H 6.416947 7.395893 7.258206 6.091593 4.864247 47 H 6.812162 7.961307 8.093343 7.110864 5.799159 48 H 7.819359 8.911869 8.890889 7.766404 6.490077 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426513 6.208424 6.996529 7.068753 33 H 3.021509 3.488301 3.856526 3.849265 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271937 8.291476 9.588157 10.018419 9.197714 37 H 8.273044 9.075988 10.449163 11.099944 10.460608 38 H 9.977503 10.544089 11.929477 12.766796 12.311247 39 H 8.079402 8.103763 9.386931 10.526602 10.514685 40 H 5.843021 6.072473 7.416194 8.426687 8.268088 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107765 5.412156 46 H 3.330315 3.686160 4.787792 5.493327 5.259844 47 H 4.009939 4.749543 5.680968 6.004333 5.435864 48 H 2.665376 3.207375 3.967857 4.285567 3.888865 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428892 4.962747 4.917599 0.000000 35 H 2.820979 7.100332 4.723514 3.483238 0.000000 36 H 7.827508 8.709925 8.492815 5.178804 5.218628 37 H 9.080983 8.294941 9.184207 5.563724 6.814673 38 H 10.967084 9.010745 10.799647 6.946771 8.936834 39 H 9.377397 7.290215 9.403184 4.963129 8.061231 40 H 7.075552 6.407517 7.500459 2.706044 5.604036 41 H 3.371138 5.065894 4.067395 3.174847 4.530688 42 H 3.392059 7.756102 4.611529 6.933901 6.070355 43 H 2.137623 7.874465 3.951329 6.553311 4.571487 44 H 2.793327 5.162500 2.691728 3.639877 2.570028 45 H 4.094748 4.608419 3.796234 2.550675 3.053242 46 H 4.261330 7.302313 6.149640 2.621645 3.063677 47 H 4.435081 8.525006 6.747796 3.870364 2.518517 48 H 3.081857 7.766875 5.619696 3.722218 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324994 0.000000 38 H 4.727335 2.463224 0.000000 39 H 6.303569 4.963367 4.306760 0.000000 40 H 4.756577 4.301655 4.962478 2.478374 0.000000 41 H 8.188149 8.735957 9.997411 7.251267 5.383578 42 H 11.086563 12.184481 13.837507 11.501676 9.447772 43 H 9.711808 11.111846 13.067898 11.482238 9.190481 44 H 5.969983 7.012859 8.966438 8.252733 6.073690 45 H 4.768287 5.425346 7.242700 6.626228 4.572165 46 H 5.815614 6.862949 8.427184 6.311206 3.969926 47 H 5.433503 7.012975 8.901663 7.516340 5.117793 48 H 6.732507 8.112564 9.909020 8.020447 5.636353 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504922 0.000000 45 H 4.540651 7.163326 6.065255 1.773537 0.000000 46 H 3.524338 6.457589 6.095050 4.759627 4.398000 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589622 4.422169 4.743908 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9945894880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9401952138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2401 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1497. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000312 -0.000003144 -0.000002036 2 9 -0.000000390 -0.000001564 -0.000000873 3 9 0.000002253 0.000002959 0.000001400 4 8 0.000000655 0.000000796 0.000000383 5 7 -0.000001941 0.000000733 0.000000959 6 7 -0.000002410 0.000001434 0.000001281 7 7 -0.000002798 0.000002330 0.000002052 8 7 0.000000538 -0.000001045 -0.000000489 9 7 0.000000037 0.000001710 0.000001139 10 6 -0.000002809 0.000002306 0.000002410 11 6 -0.000002591 0.000001157 0.000001491 12 6 -0.000001436 -0.000000316 0.000000100 13 6 0.000000306 -0.000000033 -0.000000130 14 6 0.000000770 -0.000001311 -0.000001071 15 6 0.000002425 -0.000001071 -0.000001263 16 6 0.000000287 -0.000001657 -0.000001159 17 6 -0.000000332 -0.000002749 -0.000001748 18 6 -0.000000013 -0.000001514 -0.000001117 19 6 -0.000000042 0.000001168 0.000000721 20 6 -0.000000060 -0.000000841 -0.000000547 21 6 -0.000000796 -0.000001280 -0.000000720 22 6 -0.000000698 -0.000000683 -0.000000253 23 6 -0.000000061 0.000000519 0.000000310 24 6 0.000000738 0.000000946 0.000000458 25 6 0.000000738 0.000000257 0.000000047 26 6 0.000000507 0.000000353 0.000000043 27 6 0.000001246 0.000001473 0.000000668 28 6 0.000001659 0.000001784 0.000000907 29 6 0.000001216 0.000001166 0.000000408 30 6 0.000000522 -0.000000002 -0.000000140 31 6 0.000000172 -0.000000424 -0.000000162 32 1 -0.000003044 0.000003119 0.000002760 33 1 -0.000002302 0.000000827 0.000001075 34 1 0.000000561 0.000000465 0.000000219 35 1 0.000000350 -0.000001943 -0.000001401 36 1 -0.000000742 -0.000003400 -0.000002060 37 1 -0.000001419 -0.000002146 -0.000001099 38 1 -0.000001377 -0.000000994 -0.000000345 39 1 0.000001337 0.000001823 0.000000889 40 1 0.000001319 0.000000645 0.000000112 41 1 0.000001526 0.000002048 0.000000953 42 1 0.000001505 0.000001479 0.000000592 43 1 0.000000233 -0.000000598 -0.000000463 44 1 -0.000001890 -0.000001019 -0.000000276 45 1 -0.000001776 -0.000000686 -0.000000046 46 1 0.000002803 -0.000000352 -0.000000891 47 1 0.000002817 -0.000001897 -0.000001903 48 1 0.000002719 -0.000000830 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000044 Search for a local minimum. Step number 251 out of a maximum of 270 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 251 DE= 1.32D-11 DEPred=-9.06D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.82298613D-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= 2.67625257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 -0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 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0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.291072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980900 6.702269 2 9 0 -2.021072 10.794851 2.824873 3 9 0 2.455998 9.486249 0.047733 4 8 0 1.048789 8.394537 4.499216 5 7 0 1.085113 11.153076 5.099841 6 7 0 2.101566 10.866817 5.939412 7 7 0 2.715610 12.471321 4.466383 8 7 0 -0.528667 7.361638 6.475025 9 7 0 3.815389 4.272251 11.916711 10 6 0 3.051865 11.684255 5.520923 11 6 0 1.469577 12.101879 4.227249 12 6 0 -0.145204 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387757 8.319435 4.369445 15 6 0 -1.374618 7.097055 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201516 7.295681 8.059294 18 6 0 -0.887686 7.036531 7.763087 19 6 0 3.017361 4.743812 11.213990 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089397 6.421215 10.051807 22 6 0 0.857897 5.858341 10.892275 23 6 0 2.035993 5.322363 10.351027 24 6 0 2.253846 5.357329 8.966503 25 6 0 1.297093 5.919464 8.134985 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199050 9.328124 2.028192 28 6 0 1.343971 9.807273 0.734075 29 6 0 0.385400 10.606024 0.126389 30 6 0 -0.757884 10.929728 0.851251 31 6 0 -0.900402 10.449182 2.143917 32 1 0 4.021026 11.717444 5.999919 33 1 0 0.817816 12.487732 3.456413 34 1 0 0.858015 7.949086 5.349002 35 1 0 -2.243731 8.952914 4.122443 36 1 0 -2.739551 7.102781 8.976849 37 1 0 -0.985802 6.855616 10.483150 38 1 0 0.698115 5.838331 11.965388 39 1 0 3.166907 4.942163 8.552160 40 1 0 1.457189 5.942084 7.062406 41 1 0 1.969912 8.712420 2.474864 42 1 0 0.533514 10.963863 -0.886768 43 1 0 -1.539962 11.550724 0.427234 44 1 0 -0.972770 11.058203 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494573 6.482808 3.647957 47 1 0 -2.270156 6.489645 3.598489 48 1 0 -1.344989 7.410124 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624297 4.241341 4.794557 0.000000 5 N 5.411582 3.866806 5.493764 2.823404 0.000000 6 N 5.907175 5.167367 6.061640 3.048716 1.349074 7 N 7.601613 5.285950 5.338776 4.404490 2.190333 8 N 2.553900 5.228559 7.398128 2.731130 4.344010 9 N 9.345494 12.620226 13.034814 8.925612 10.063294 10 C 7.189297 5.813297 5.928078 3.984777 2.080283 11 C 6.561155 3.982412 5.028211 3.741044 1.345160 12 C 4.052710 3.007084 5.792978 2.422948 1.441841 13 C 4.016828 2.879196 4.879462 1.404367 2.474405 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744767 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198738 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944302 5.868542 18 C 2.542001 6.308366 8.758312 4.030753 5.284956 19 C 8.184973 11.505571 12.144593 7.892481 9.066150 20 C 3.980358 7.582250 9.429883 4.688936 5.977459 21 C 4.701046 8.665370 10.768239 6.001727 6.949241 22 C 6.075625 9.886383 11.546417 6.880402 7.850996 23 C 6.760273 10.151399 11.120801 6.682553 7.904198 24 C 6.290454 9.249929 9.830224 5.534749 7.064538 25 C 4.973134 7.935799 8.914520 4.405276 6.053737 26 C 5.253767 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574697 28 C 7.601943 4.082922 1.345633 4.032275 4.575817 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923783 2.347130 3.613629 4.795718 4.636490 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980754 6.887601 6.546455 4.704042 3.122217 33 H 6.737330 3.365111 4.828213 4.230251 2.133918 34 H 4.084737 4.770613 5.746293 0.978242 3.221678 35 H 2.857637 2.264066 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005776 6.787056 37 H 4.427398 8.674016 11.298856 6.505021 7.192834 38 H 6.777672 10.747562 12.586817 7.899423 8.690916 39 H 7.115920 9.693859 9.668474 5.729892 7.404581 40 H 4.910860 7.321498 7.922397 3.570891 5.580730 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113814 2.312373 6.121509 3.364315 2.072953 45 H 3.469331 3.842014 6.736500 2.721303 2.045092 46 H 4.222533 4.647728 5.539688 2.600253 5.139531 47 H 3.519093 4.381247 6.627522 3.931325 5.937969 48 H 4.645653 3.477942 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414893 6.377212 0.000000 9 N 9.063862 11.132908 7.617551 0.000000 10 C 1.321517 1.358158 5.693465 9.819719 0.000000 11 C 2.203699 1.321466 5.613854 11.222020 2.086058 12 C 2.428840 3.594595 3.342183 9.957940 3.465220 13 C 3.270288 4.339883 2.937315 9.935286 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702621 6.830599 3.157553 10.329338 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980253 7.992145 2.304925 7.760409 7.300748 18 C 5.189653 7.306773 1.376115 6.856585 6.492203 19 C 8.133329 10.263315 6.471872 1.163200 8.976746 20 C 5.554454 7.784801 2.454832 5.389838 6.772977 21 C 6.440146 8.698781 3.724342 4.831487 7.622075 22 C 7.152789 9.406098 4.867706 3.508833 8.222298 23 C 7.085733 9.284315 5.075383 2.592364 8.052054 24 C 6.288157 8.430491 4.238762 3.509920 7.248369 25 C 5.472113 7.641836 2.858100 4.832864 6.568513 26 C 3.967341 4.235143 4.396090 11.257934 4.550650 27 C 4.298809 4.257278 5.160078 11.410079 4.602548 28 C 5.365828 4.786300 6.515091 12.719895 5.417922 29 C 6.066670 5.267330 7.187958 13.816411 6.113397 30 C 5.836934 5.245079 6.664131 13.699680 6.073659 31 C 4.857161 4.749572 5.331942 12.486019 5.343219 32 H 2.100370 2.150389 6.316525 9.512183 1.081578 33 H 3.231201 2.149868 6.099334 12.167835 3.146228 34 H 3.226167 4.967925 1.880402 8.087025 4.335207 35 H 5.083897 6.090365 3.317868 10.925757 6.120401 36 H 6.843274 8.883934 3.348751 7.721523 8.153148 37 H 6.801994 9.024304 4.065721 5.637403 8.015123 38 H 7.972937 10.212830 5.828340 3.488893 9.013662 39 H 6.562235 8.578196 4.881149 3.491349 7.393067 40 H 5.092085 7.138200 2.510732 5.649224 6.155623 41 H 4.081893 4.318744 4.905997 10.595724 4.391002 42 H 7.004637 5.974128 8.264396 14.814771 6.922395 43 H 6.641729 5.939033 7.426098 14.617251 6.859182 44 H 3.260949 3.970292 4.054736 10.892416 4.124868 45 H 2.521962 4.199696 2.742487 9.135005 3.758381 46 H 5.586612 6.843784 2.960712 9.583038 6.568126 47 H 6.614492 7.835276 3.473848 10.542463 7.681383 48 H 6.030952 6.810604 4.158689 11.273444 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731836 4.781986 3.914749 4.692566 18 C 6.611851 4.330138 4.227555 3.662337 4.346442 19 C 10.264080 8.881975 8.853047 8.890328 9.230021 20 C 7.309185 5.297181 5.226716 4.916640 5.465134 21 C 8.284070 6.321254 6.463225 6.130107 6.765055 22 C 9.153058 7.397248 7.524131 7.324428 7.873304 23 C 9.153323 7.595887 7.556896 7.515572 7.904611 24 C 8.280372 6.770119 6.534339 6.570257 6.832692 25 C 7.315901 5.579835 5.285411 5.210333 5.525040 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688790 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211043 4.366356 3.844355 4.425840 4.668439 31 C 3.562088 3.092216 2.557152 3.118703 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520939 4.803423 5.819476 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685377 5.840863 4.953359 5.698309 37 H 8.525752 6.466306 6.754305 6.299342 7.053583 38 H 9.985288 8.252224 8.484239 8.258637 8.859308 39 H 8.535064 7.239690 6.881949 7.045994 7.166443 40 H 6.780954 5.113706 4.579143 4.582308 4.737387 41 H 3.848327 3.800558 2.722160 3.875283 3.838665 42 H 5.322073 6.092904 5.430977 6.189673 6.111665 43 H 4.878648 5.049173 4.694440 5.099552 5.382005 44 H 2.732446 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209302 2.770958 2.165992 1.092338 47 H 6.773338 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717761 1.402801 26 C 3.850558 6.217605 5.716911 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425980 7.312502 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200382 7.933934 12.645331 9.045845 31 C 4.513290 6.828554 6.574299 11.409046 7.713491 32 H 6.746702 7.906519 7.008221 8.765012 7.076462 33 H 5.678327 7.567051 7.153444 11.179727 8.001357 34 H 2.419865 4.139245 3.115772 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078317 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890208 7.112934 6.240175 9.655016 6.844925 42 H 7.644939 10.048282 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544643 9.826012 44 H 3.363227 5.083685 4.955438 9.800540 6.064514 45 H 2.555790 3.869164 3.483056 8.044728 4.413088 46 H 2.756332 4.799407 4.170784 8.520718 5.052548 47 H 2.703542 4.533562 4.422011 9.434068 5.597927 48 H 3.435153 5.727329 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952577 7.852904 6.652480 27 C 8.630679 9.525112 9.274491 8.063496 6.994391 28 C 10.016988 10.909599 10.633864 9.402273 8.360067 29 C 10.782021 11.775740 11.626898 10.449283 9.323768 30 C 10.267609 11.364501 11.379545 10.294633 9.076258 31 C 8.911620 10.034998 10.112534 9.078762 7.825613 32 H 7.833480 8.262543 7.985585 7.237030 6.752399 33 H 9.006935 9.962051 10.018092 9.125016 8.078421 34 H 5.034714 5.924448 5.771270 4.663889 3.474746 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261351 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179269 8.957408 8.575010 7.312909 6.347461 42 H 11.860695 12.842018 12.663806 11.466460 10.364412 43 H 11.002200 12.151956 12.249963 11.210274 9.958384 44 H 7.010183 8.165096 8.485533 7.726571 6.498082 45 H 5.332093 6.430292 6.739185 6.041067 4.859691 46 H 6.416950 7.395896 7.258205 6.091587 4.864241 47 H 6.812174 7.961318 8.093345 7.110859 5.799153 48 H 7.819360 8.911869 8.890888 7.766401 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208421 6.996527 7.068752 33 H 3.021514 3.488305 3.856530 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760898 4.047149 5.008250 5.060983 4.100760 36 H 7.271935 8.291475 9.588156 10.018417 9.197710 37 H 8.273021 9.075967 10.449142 11.099921 10.460584 38 H 9.977485 10.544073 11.929460 12.766777 12.311227 39 H 8.079417 8.103782 9.386950 10.526620 10.514700 40 H 5.843042 6.072497 7.416217 8.426708 8.268107 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025621 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787799 5.493333 5.259848 47 H 4.009939 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428891 4.962746 4.917602 0.000000 35 H 2.820977 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709915 8.492806 5.178801 5.218629 37 H 9.080958 8.294881 9.184160 5.563704 6.814663 38 H 10.967064 9.010690 10.799607 6.946756 8.936827 39 H 9.377411 7.290260 9.403216 4.963143 8.061236 40 H 7.075571 6.407568 7.500499 2.706071 5.604043 41 H 3.371138 5.065891 4.067400 3.174849 4.530690 42 H 3.392059 7.756099 4.611532 6.933903 6.070354 43 H 2.137623 7.874465 3.951332 6.553312 4.571485 44 H 2.793322 5.162500 2.691724 3.639878 2.570029 45 H 4.094745 4.608420 3.796232 2.550677 3.053242 46 H 4.261333 7.302313 6.149647 2.621645 3.063677 47 H 4.435080 8.525006 6.747800 3.870365 2.518516 48 H 3.081858 7.766873 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727340 2.463225 0.000000 39 H 6.303560 4.963367 4.306760 0.000000 40 H 4.756567 4.301654 4.962478 2.478375 0.000000 41 H 8.188150 8.735938 9.997395 7.251287 5.383604 42 H 11.086561 12.184458 13.837488 11.501695 9.447794 43 H 9.711803 11.111821 13.067878 11.482252 9.190499 44 H 5.969979 7.012823 8.966411 8.252755 6.073719 45 H 4.768279 5.425304 7.242670 6.626253 4.572199 46 H 5.815615 6.862954 8.427189 6.311198 3.969914 47 H 5.433510 7.012992 8.901677 7.516330 5.117777 48 H 6.732510 8.112566 9.909021 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950425 4.504916 0.000000 45 H 4.540652 7.163323 6.065251 1.773537 0.000000 46 H 3.524345 6.457596 6.095053 4.759627 4.398000 47 H 4.917463 6.927966 6.017023 4.916231 4.842945 48 H 3.562377 5.190804 4.589624 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949966068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406023161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000024 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3132 1474. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000209 -0.000003161 -0.000001973 2 9 -0.000000553 -0.000001463 -0.000000897 3 9 0.000002265 0.000002949 0.000001412 4 8 0.000000649 0.000000842 0.000000391 5 7 -0.000002110 0.000000716 0.000001007 6 7 -0.000002332 0.000001497 0.000001575 7 7 -0.000002876 0.000002322 0.000002206 8 7 0.000000349 -0.000000909 -0.000000887 9 7 -0.000000001 0.000001707 0.000001113 10 6 -0.000002764 0.000002303 0.000002107 11 6 -0.000002394 0.000001215 0.000001328 12 6 -0.000001418 -0.000000333 0.000000131 13 6 0.000000037 -0.000000168 -0.000000103 14 6 0.000000847 -0.000001236 -0.000001029 15 6 0.000002365 -0.000001087 -0.000001280 16 6 0.000000473 -0.000001717 -0.000001214 17 6 -0.000000463 -0.000002744 -0.000001650 18 6 -0.000000027 -0.000001541 -0.000000936 19 6 0.000000050 0.000001151 0.000000803 20 6 -0.000000013 -0.000000850 -0.000000558 21 6 -0.000000804 -0.000001322 -0.000000659 22 6 -0.000000884 -0.000000614 -0.000000230 23 6 0.000000060 0.000000438 0.000000341 24 6 0.000000765 0.000000964 0.000000416 25 6 0.000000710 0.000000338 -0.000000017 26 6 0.000000623 0.000000264 0.000000082 27 6 0.000001242 0.000001445 0.000000674 28 6 0.000001515 0.000001896 0.000000791 29 6 0.000001257 0.000001107 0.000000489 30 6 0.000000542 -0.000000013 -0.000000118 31 6 0.000000292 -0.000000398 -0.000000439 32 1 -0.000003103 0.000003096 0.000002760 33 1 -0.000002297 0.000000845 0.000001093 34 1 0.000000568 0.000000498 0.000000135 35 1 0.000000419 -0.000001998 -0.000001369 36 1 -0.000000798 -0.000003388 -0.000002050 37 1 -0.000001404 -0.000002201 -0.000001093 38 1 -0.000001379 -0.000001021 -0.000000327 39 1 0.000001368 0.000001832 0.000000881 40 1 0.000001342 0.000000643 0.000000130 41 1 0.000001555 0.000002024 0.000000988 42 1 0.000001501 0.000001465 0.000000627 43 1 0.000000245 -0.000000607 -0.000000448 44 1 -0.000001848 -0.000001029 -0.000000180 45 1 -0.000001751 -0.000000680 -0.000000043 46 1 0.000002823 -0.000000350 -0.000000888 47 1 0.000002847 -0.000001884 -0.000001904 48 1 0.000002721 -0.000000844 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000032 Search for a local minimum. Step number 252 out of a maximum of 270 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 252 DE= -6.73D-11 DEPred=-8.29D-12 R= 8.12D+00 Trust test= 8.12D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.21377269D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000971 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 -0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 -0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 -0.00000 0.00000 0.00000 0.00000 1.92652 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27211 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00000 -0.00000 2.58210 D16 0.53274 -0.00000 0.00000 -0.00000 -0.00000 0.53274 D17 1.47101 -0.00000 0.00000 -0.00000 -0.00000 1.47101 D18 -0.66867 -0.00000 0.00000 -0.00000 -0.00000 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00000 -0.00000 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 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0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.783207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.980904 6.702272 2 9 0 -2.021071 10.794854 2.824871 3 9 0 2.455996 9.486240 0.047731 4 8 0 1.048788 8.394540 4.499217 5 7 0 1.085115 11.153079 5.099839 6 7 0 2.101567 10.866821 5.939411 7 7 0 2.715613 12.471319 4.466377 8 7 0 -0.528668 7.361641 6.475027 9 7 0 3.815389 4.272246 11.916711 10 6 0 3.051868 11.684257 5.520919 11 6 0 1.469579 12.101878 4.227244 12 6 0 -0.145202 10.402454 5.142133 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319439 4.369448 15 6 0 -1.374621 7.097058 3.444434 16 6 0 -1.518757 7.871979 5.797060 17 6 0 -2.201517 7.295683 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743808 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089405 6.421197 10.051807 22 6 0 0.857889 5.858323 10.892274 23 6 0 2.035993 5.322361 10.351027 24 6 0 2.253854 5.357344 8.966505 25 6 0 1.297101 5.919480 8.134988 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199048 9.328121 2.028191 28 6 0 1.343969 9.807267 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757883 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021029 11.717446 5.999914 33 1 0 0.817819 12.487729 3.456407 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243732 8.952918 4.122446 36 1 0 -2.739551 7.102783 8.976851 37 1 0 -0.985816 6.855584 10.483150 38 1 0 0.698101 5.838299 11.965386 39 1 0 3.166921 4.942191 8.552163 40 1 0 1.457203 5.942112 7.062410 41 1 0 1.969910 8.712417 2.474864 42 1 0 0.533514 10.963855 -0.886771 43 1 0 -1.539961 11.550723 0.427231 44 1 0 -0.972769 11.058206 4.869081 45 1 0 -0.281766 10.076404 6.174459 46 1 0 -0.494575 6.482811 3.647959 47 1 0 -2.270158 6.489648 3.598494 48 1 0 -1.344993 7.410126 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733397 5.428545 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411584 3.866807 5.493766 2.823403 0.000000 6 N 5.907177 5.167368 6.061643 3.048718 1.349074 7 N 7.601615 5.285949 5.338775 4.404488 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344012 9 N 9.345495 12.620231 13.034813 8.925615 10.063299 10 C 7.189299 5.813297 5.928079 3.984776 2.080283 11 C 6.561157 3.982412 5.028211 3.741041 1.345160 12 C 4.052712 3.007086 5.792979 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744766 3.804662 5.649726 2.944306 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522402 4.944303 5.868546 18 C 2.542001 6.308371 8.758312 4.030754 5.284959 19 C 8.184974 11.505576 12.144592 7.892484 9.066155 20 C 3.980358 7.582254 9.429882 4.688938 5.977464 21 C 4.701046 8.665380 10.768244 6.001735 6.949258 22 C 6.075625 9.886393 11.546421 6.880409 7.851011 23 C 6.760274 10.151404 11.120800 6.682555 7.904203 24 C 6.290455 9.249928 9.830217 5.534745 7.064531 25 C 4.973135 7.935798 8.914513 4.405271 6.053728 26 C 5.253768 2.376527 3.627470 2.356602 2.962340 27 C 6.423371 3.627006 2.350987 2.645774 3.574699 28 C 7.601943 4.082922 1.345633 4.032274 4.575819 29 C 7.846448 3.620577 2.355305 4.944934 5.052139 30 C 6.923785 2.347130 3.613629 4.795718 4.636491 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980756 6.887601 6.546456 4.704042 3.122217 33 H 6.737332 3.365110 4.828212 4.230248 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221678 35 H 2.857637 2.264069 6.243010 3.360719 4.108190 36 H 2.451637 7.210719 10.602064 6.005777 6.787060 37 H 4.427397 8.674032 11.298866 6.505033 7.192861 38 H 6.777671 10.747575 12.586825 7.899433 8.690938 39 H 7.115921 9.693854 9.668461 5.729883 7.404565 40 H 4.910862 7.321491 7.922383 3.570877 5.580708 41 H 6.562427 4.515194 2.593464 2.246668 3.691908 42 H 8.885291 4.508963 2.598573 5.989637 6.014945 43 H 7.364750 2.559586 4.513732 5.765777 5.374236 44 H 4.113815 2.312377 6.121513 3.364315 2.072954 45 H 3.469334 3.842017 6.736500 2.721301 2.045092 46 H 4.222533 4.647729 5.539684 2.600253 5.139531 47 H 3.519091 4.381249 6.627519 3.931325 5.937969 48 H 4.645652 3.477942 4.927407 3.334116 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377213 0.000000 9 N 9.063868 11.132914 7.617552 0.000000 10 C 1.321517 1.358158 5.693467 9.819726 0.000000 11 C 2.203699 1.321466 5.613855 11.222025 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270289 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157553 10.329339 6.704325 16 C 4.700648 6.391756 1.303979 8.880389 5.958215 17 C 5.980257 7.992149 2.304926 7.760410 7.300752 18 C 5.189658 7.306776 1.376115 6.856586 6.492207 19 C 8.133335 10.263321 6.471873 1.163200 8.976752 20 C 5.554459 7.784806 2.454832 5.389838 6.772982 21 C 6.440165 8.698800 3.724344 4.831487 7.622095 22 C 7.152807 9.406116 4.867707 3.508833 8.222318 23 C 7.085739 9.284320 5.075384 2.592364 8.052060 24 C 6.288149 8.430481 4.238761 3.509921 7.248359 25 C 5.472103 7.641824 2.858099 4.832865 6.568502 26 C 3.967343 4.235141 4.396091 11.257936 4.550650 27 C 4.298811 4.257277 5.160077 11.410080 4.602549 28 C 5.365831 4.786300 6.515090 12.719895 5.417923 29 C 6.066672 5.267329 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699683 6.073660 31 C 4.857162 4.749571 5.331944 12.486022 5.343219 32 H 2.100370 2.150389 6.316526 9.512190 1.081578 33 H 3.231201 2.149868 6.099334 12.167840 3.146228 34 H 3.226169 4.967924 1.880402 8.087028 4.335207 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843278 8.883939 3.348751 7.721525 8.153153 37 H 6.802023 9.024334 4.065725 5.637402 8.015155 38 H 7.972963 10.212858 5.828342 3.488893 9.013690 39 H 6.562217 8.578175 4.881148 3.491350 7.393046 40 H 5.092061 7.138174 2.510729 5.649224 6.155597 41 H 4.081896 4.318743 4.905996 10.595724 4.391003 42 H 7.004639 5.974127 8.264396 14.814772 6.922396 43 H 6.641730 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054736 10.892419 4.124868 45 H 2.521961 4.199696 2.742488 9.135008 3.758380 46 H 5.586613 6.843781 2.960713 9.583039 6.568125 47 H 6.614493 7.835275 3.473846 10.542461 7.681382 48 H 6.030955 6.810603 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731839 4.781988 3.914749 4.692565 18 C 6.611855 4.330141 4.227557 3.662338 4.346441 19 C 10.264085 8.881978 8.853049 8.890330 9.230021 20 C 7.309189 5.297184 5.226718 4.916641 5.465133 21 C 8.284087 6.321267 6.463233 6.130110 6.765053 22 C 9.153075 7.397260 7.524138 7.324431 7.873303 23 C 9.153327 7.595890 7.556899 7.515573 7.904611 24 C 8.280363 6.770113 6.534336 6.570256 6.832694 25 C 7.315891 5.579828 5.285406 5.210332 5.525042 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181298 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140030 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520937 4.803421 5.819473 34 H 4.344883 2.658616 1.921397 2.477938 3.055814 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078768 5.685380 5.840865 4.953359 5.698308 37 H 8.525780 6.466327 6.754318 6.299347 7.053581 38 H 9.985312 8.252240 8.484250 8.258640 8.859305 39 H 8.535045 7.239678 6.881941 7.045991 7.166446 40 H 6.780931 5.113689 4.579131 4.582305 4.737391 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099553 5.382005 44 H 2.732448 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980584 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769072 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425981 7.312502 28 C 6.129793 8.516889 7.878090 11.758720 8.697226 29 C 6.577030 8.976721 8.525327 12.815135 9.497482 30 C 5.864282 8.200384 7.933936 12.645334 9.045848 31 C 4.513292 6.828556 6.574302 11.409049 7.713494 32 H 6.746702 7.906523 7.008225 8.765019 7.076467 33 H 5.678327 7.567055 7.153447 11.179731 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747122 2.727838 4.584666 2.162944 38 H 6.862840 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655016 6.844924 42 H 7.644940 10.048283 9.605402 13.830651 10.570263 43 H 6.509122 8.763072 8.638182 13.544646 9.826015 44 H 3.363227 5.083687 4.955440 9.800543 6.064516 45 H 2.555791 3.869168 3.483059 8.044731 4.413092 46 H 2.756332 4.799407 4.170784 8.520719 5.052547 47 H 2.703541 4.533559 4.422009 9.434066 5.597925 48 H 3.435153 5.727328 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969649 9.001904 8.952579 7.852900 6.652475 27 C 8.630685 9.525117 9.274492 8.063491 6.994384 28 C 10.016994 10.909605 10.633865 9.402267 8.360061 29 C 10.782029 11.775747 11.626899 10.449278 9.323763 30 C 10.267618 11.364509 11.379547 10.294629 9.076254 31 C 8.911629 10.035007 10.112537 9.078759 7.825610 32 H 7.833501 8.262564 7.985591 7.237020 6.752387 33 H 9.006951 9.962066 10.018096 9.125008 8.078411 34 H 5.034721 5.924454 5.771272 4.663885 3.474740 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575010 7.312902 6.347454 42 H 11.860702 12.842024 12.663807 11.466454 10.364406 43 H 11.002209 12.151964 12.249966 11.210271 9.958380 44 H 7.010195 8.165106 8.485536 7.726565 6.498074 45 H 5.332107 6.430303 6.739188 6.041061 4.859682 46 H 6.416948 7.395894 7.258205 6.091590 4.864244 47 H 6.812167 7.961311 8.093343 7.110861 5.799156 48 H 7.819360 8.911869 8.890889 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426512 6.208422 6.996528 7.068753 33 H 3.021511 3.488303 3.856528 3.849267 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100762 36 H 7.271936 8.291476 9.588157 10.018418 9.197713 37 H 8.273034 9.075979 10.449153 11.099934 10.460598 38 H 9.977495 10.544082 11.929469 12.766788 12.311238 39 H 8.079409 8.103771 9.386939 10.526610 10.514692 40 H 5.843031 6.072484 7.416204 8.426696 8.268097 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972485 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435865 48 H 2.665377 3.207377 3.967859 4.285569 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428892 4.962747 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827507 8.709920 8.492811 5.178802 5.218629 37 H 9.080973 8.294914 9.184186 5.563715 6.814669 38 H 10.967076 9.010720 10.799629 6.946764 8.936831 39 H 9.377403 7.290236 9.403199 4.963135 8.061233 40 H 7.075561 6.407541 7.500478 2.706057 5.604039 41 H 3.371138 5.065892 4.067397 3.174847 4.530689 42 H 3.392059 7.756100 4.611531 6.933902 6.070355 43 H 2.137623 7.874465 3.951331 6.553312 4.571487 44 H 2.793326 5.162499 2.691726 3.639877 2.570029 45 H 4.094747 4.608419 3.796233 2.550676 3.053242 46 H 4.261331 7.302312 6.149643 2.621644 3.063677 47 H 4.435081 8.525006 6.747798 3.870364 2.518516 48 H 3.081858 7.766875 5.619699 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325001 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735948 9.997403 7.251275 5.383589 42 H 11.086562 12.184471 13.837498 11.501684 9.447782 43 H 9.711807 11.111836 13.067890 11.482244 9.190490 44 H 5.969980 7.012843 8.966426 8.252743 6.073704 45 H 4.768283 5.425327 7.242687 6.626240 4.572181 46 H 5.815615 6.862952 8.427186 6.311202 3.969920 47 H 5.433506 7.012983 8.901669 7.516334 5.117785 48 H 6.732508 8.112565 9.909020 8.020445 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457592 6.095051 4.759627 4.398000 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562377 5.190803 4.589623 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947251295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403308508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000013 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3060 749. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3618 721. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000239 -0.000003152 -0.000002041 2 9 -0.000000564 -0.000001502 -0.000000778 3 9 0.000002267 0.000002947 0.000001411 4 8 0.000000648 0.000000789 0.000000445 5 7 -0.000002100 0.000000733 0.000001006 6 7 -0.000002251 0.000001399 0.000001450 7 7 -0.000002867 0.000002256 0.000002175 8 7 0.000000324 -0.000000836 -0.000000952 9 7 -0.000000007 0.000001730 0.000001102 10 6 -0.000002819 0.000002387 0.000002232 11 6 -0.000002368 0.000001290 0.000001347 12 6 -0.000001513 -0.000000418 0.000000090 13 6 0.000000132 -0.000000125 -0.000000134 14 6 0.000000764 -0.000001258 -0.000000957 15 6 0.000002417 -0.000001044 -0.000001234 16 6 0.000000544 -0.000001763 -0.000001106 17 6 -0.000000590 -0.000002698 -0.000001660 18 6 0.000000026 -0.000001526 -0.000001119 19 6 -0.000000114 0.000001220 0.000000657 20 6 0.000000052 -0.000000907 -0.000000435 21 6 -0.000000808 -0.000001293 -0.000000590 22 6 -0.000000676 -0.000000689 -0.000000293 23 6 0.000000045 0.000000454 0.000000395 24 6 0.000000741 0.000000932 0.000000555 25 6 0.000000790 0.000000253 -0.000000047 26 6 0.000000464 0.000000337 0.000000162 27 6 0.000001274 0.000001467 0.000000627 28 6 0.000001522 0.000001903 0.000000806 29 6 0.000001220 0.000001124 0.000000502 30 6 0.000000582 -0.000000024 -0.000000156 31 6 0.000000422 -0.000000455 -0.000000429 32 1 -0.000003091 0.000003101 0.000002757 33 1 -0.000002322 0.000000829 0.000001080 34 1 0.000000611 0.000000470 0.000000174 35 1 0.000000388 -0.000001984 -0.000001392 36 1 -0.000000766 -0.000003407 -0.000002017 37 1 -0.000001415 -0.000002149 -0.000001108 38 1 -0.000001379 -0.000000986 -0.000000353 39 1 0.000001331 0.000001822 0.000000876 40 1 0.000001309 0.000000643 0.000000110 41 1 0.000001554 0.000002026 0.000000976 42 1 0.000001500 0.000001465 0.000000633 43 1 0.000000243 -0.000000610 -0.000000443 44 1 -0.000001881 -0.000000994 -0.000000246 45 1 -0.000001754 -0.000000664 -0.000000063 46 1 0.000002791 -0.000000353 -0.000000906 47 1 0.000002839 -0.000001894 -0.000001916 48 1 0.000002720 -0.000000845 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000044 Search for a local minimum. Step number 253 out of a maximum of 270 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 253 DE= 7.32D-11 DEPred=-2.78D-12 R=-2.63D+01 Trust test=-2.63D+01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.91637100D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001820 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 3.28032 0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 -0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.436656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980901 6.702270 2 9 0 -2.021073 10.794847 2.824870 3 9 0 2.456005 9.486255 0.047738 4 8 0 1.048788 8.394537 4.499217 5 7 0 1.085109 11.153077 5.099842 6 7 0 2.101563 10.866817 5.939412 7 7 0 2.715604 12.471325 4.466387 8 7 0 -0.528668 7.361635 6.475023 9 7 0 3.815390 4.272249 11.916709 10 6 0 3.051860 11.684259 5.520924 11 6 0 1.469570 12.101882 4.227252 12 6 0 -0.145206 10.402450 5.142133 13 6 0 -0.085433 9.167043 4.200851 14 6 0 -1.387757 8.319433 4.369444 15 6 0 -1.374617 7.097053 3.444429 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201516 7.295683 8.059295 18 6 0 -0.887686 7.036531 7.763086 19 6 0 3.017362 4.743810 11.213988 20 6 0 0.112754 6.453839 8.663786 21 6 0 -0.089389 6.421229 10.051807 22 6 0 0.857906 5.858355 10.892275 23 6 0 2.035994 5.322362 10.351025 24 6 0 2.253839 5.357313 8.966499 25 6 0 1.297086 5.919448 8.134982 26 6 0 0.058482 9.646032 2.765254 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734079 29 6 0 0.385404 10.606027 0.126391 30 6 0 -0.757881 10.929728 0.851251 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021021 11.717448 5.999920 33 1 0 0.817809 12.487735 3.456417 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243732 8.952911 4.122441 36 1 0 -2.739549 7.102784 8.976851 37 1 0 -0.985787 6.855643 10.483151 38 1 0 0.698130 5.838357 11.965390 39 1 0 3.166894 4.942135 8.552155 40 1 0 1.457175 5.942057 7.062402 41 1 0 1.969915 8.712424 2.474867 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539959 11.550723 0.427233 44 1 0 -0.972774 11.058201 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494572 6.482807 3.647957 47 1 0 -2.270155 6.489642 3.598486 48 1 0 -1.344987 7.410123 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733398 5.428545 0.000000 4 O 4.624295 4.241341 4.794557 0.000000 5 N 5.411578 3.866807 5.493760 2.823404 0.000000 6 N 5.907172 5.167367 6.061634 3.048716 1.349074 7 N 7.601609 5.285950 5.338773 4.404493 2.190333 8 N 2.553900 5.228560 7.398127 2.731129 4.344011 9 N 9.345494 12.620226 13.034809 8.925610 10.063294 10 C 7.189294 5.813297 5.928071 3.984778 2.080283 11 C 6.561151 3.982412 5.028210 3.741047 1.345160 12 C 4.052706 3.007085 5.792976 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441154 3.831199 15 C 3.744769 3.804660 5.649731 2.944305 5.024138 16 C 1.735872 4.198739 7.173514 2.923995 4.246395 17 C 1.715255 6.298882 9.522402 4.944300 5.868539 18 C 2.542001 6.308366 8.758311 4.030751 5.284954 19 C 8.184973 11.505571 12.144589 7.892479 9.066150 20 C 3.980358 7.582250 9.429881 4.688934 5.977458 21 C 4.701046 8.665366 10.768232 6.001720 6.949229 22 C 6.075626 9.886379 11.546409 6.880396 7.850986 23 C 6.760273 10.151399 11.120797 6.682551 7.904198 24 C 6.290453 9.249933 9.830226 5.534753 7.064549 25 C 4.973133 7.935804 8.914523 4.405281 6.053749 26 C 5.253766 2.376527 3.627470 2.356602 2.962339 27 C 6.423371 3.627006 2.350987 2.645774 3.574695 28 C 7.601943 4.082922 1.345633 4.032274 4.575814 29 C 7.846448 3.620577 2.355305 4.944934 5.052135 30 C 6.923783 2.347130 3.613629 4.795718 4.636488 31 C 5.591256 1.356130 4.072671 3.683523 3.629768 32 H 7.980751 6.887601 6.546447 4.704043 3.122217 33 H 6.737325 3.365111 4.828215 4.230255 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264066 6.243012 3.360719 4.108190 36 H 2.451638 7.210715 10.602064 6.005774 6.787052 37 H 4.427398 8.674008 11.298845 6.505010 7.192814 38 H 6.777673 10.747556 12.586807 7.899414 8.690900 39 H 7.115919 9.693866 9.668479 5.729900 7.404599 40 H 4.910859 7.321507 7.922405 3.570903 5.580752 41 H 6.562428 4.515194 2.593464 2.246668 3.691905 42 H 8.885291 4.508963 2.598573 5.989638 6.014941 43 H 7.364748 2.559586 4.513732 5.765777 5.374233 44 H 4.113811 2.312374 6.121508 3.364315 2.072953 45 H 3.469327 3.842015 6.736498 2.721303 2.045092 46 H 4.222535 4.647728 5.539691 2.600253 5.139531 47 H 3.519097 4.381245 6.627525 3.931326 5.937970 48 H 4.645656 3.477941 4.927412 3.334115 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377214 0.000000 9 N 9.063862 11.132909 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819721 0.000000 11 C 2.203699 1.321466 5.613855 11.222021 2.086058 12 C 2.428840 3.594595 3.342184 9.957939 3.465221 13 C 3.270287 4.339885 2.937314 9.935285 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157552 10.329337 6.704326 16 C 4.700647 6.391756 1.303979 8.880388 5.958215 17 C 5.980250 7.992141 2.304926 7.760409 7.300745 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133330 10.263317 6.471872 1.163200 8.976747 20 C 5.554453 7.784801 2.454832 5.389837 6.772977 21 C 6.440133 8.698768 3.724341 4.831487 7.622062 22 C 7.152778 9.406086 4.867705 3.508833 8.222287 23 C 7.085733 9.284316 5.075383 2.592364 8.052055 24 C 6.288170 8.430505 4.238763 3.509920 7.248384 25 C 5.472127 7.641850 2.858102 4.832864 6.568529 26 C 3.967339 4.235143 4.396090 11.257931 4.550649 27 C 4.298804 4.257277 5.160077 11.410076 4.602545 28 C 5.365823 4.786298 6.515090 12.719891 5.417917 29 C 6.066665 5.267327 7.187958 13.816408 6.113392 30 C 5.836931 5.245076 6.664131 13.699678 6.073656 31 C 4.857159 4.749571 5.331942 12.486017 5.343217 32 H 2.100370 2.150389 6.316526 9.512185 1.081578 33 H 3.231201 2.149868 6.099335 12.167836 3.146228 34 H 3.226167 4.967928 1.880401 8.087023 4.335209 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843270 8.883930 3.348752 7.721523 8.153144 37 H 6.801971 9.024281 4.065719 5.637403 8.015100 38 H 7.972919 10.212811 5.828339 3.488892 9.013642 39 H 6.562257 8.578221 4.881151 3.491349 7.393093 40 H 5.092112 7.138227 2.510735 5.649224 6.155652 41 H 4.081888 4.318743 4.905996 10.595720 4.390999 42 H 7.004632 5.974124 8.264396 14.814767 6.922390 43 H 6.641726 5.939031 7.426098 14.617250 6.859179 44 H 3.260949 3.970291 4.054736 10.892416 4.124868 45 H 2.521963 4.199696 2.742488 9.135005 3.758381 46 H 5.586612 6.843786 2.960711 9.583036 6.568127 47 H 6.614492 7.835277 3.473847 10.542462 7.681383 48 H 6.030951 6.810605 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159677 4.731833 4.781985 3.914749 4.692568 18 C 6.611850 4.330136 4.227553 3.662337 4.346442 19 C 10.264081 8.881974 8.853045 8.890328 9.230020 20 C 7.309184 5.297180 5.226715 4.916640 5.465134 21 C 8.284058 6.321245 6.463219 6.130105 6.765057 22 C 9.153048 7.397240 7.524125 7.324427 7.873305 23 C 9.153323 7.595886 7.556895 7.515571 7.904610 24 C 8.280384 6.770126 6.534343 6.570258 6.832690 25 C 7.315913 5.579844 5.285415 5.210334 5.525037 26 C 3.187446 2.502641 1.520224 2.534739 3.002056 27 C 3.550036 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497784 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668440 31 C 3.562088 3.092217 2.557153 3.118704 3.626702 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344887 2.658617 1.921397 2.477939 3.055815 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078759 5.685373 5.840862 4.953359 5.698312 37 H 8.525730 6.466289 6.754295 6.299339 7.053585 38 H 9.985271 8.252211 8.484231 8.258635 8.859309 39 H 8.535084 7.239703 6.881956 7.045996 7.166439 40 H 6.780978 5.113723 4.579153 4.582311 4.737382 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322071 6.092903 5.430977 6.189675 6.111667 43 H 4.878646 5.049173 4.694440 5.099552 5.382006 44 H 2.732445 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186153 46 H 5.980589 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451318 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531851 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217604 5.716910 10.206265 6.707140 27 C 4.869414 7.215876 6.518809 10.425977 7.312500 28 C 6.129794 8.516889 7.878089 11.758716 8.697224 29 C 6.577030 8.976719 8.525325 12.815131 9.497480 30 C 5.864281 8.200382 7.933934 12.645329 9.045845 31 C 4.513291 6.828553 6.574299 11.409045 7.713491 32 H 6.746702 7.906516 7.008220 8.765014 7.076462 33 H 5.678327 7.567047 7.153442 11.179727 8.001356 34 H 2.419864 4.139244 3.115770 7.023860 3.712002 35 H 2.120932 4.271651 4.331936 9.781905 5.694050 36 H 3.491859 1.081018 2.215177 6.611472 2.941899 37 H 4.824569 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765880 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240173 9.655012 6.844923 42 H 7.644940 10.048282 9.605400 13.830646 10.570261 43 H 6.509121 8.763070 8.638179 13.544642 9.826012 44 H 3.363226 5.083682 4.955436 9.800540 6.064514 45 H 2.555790 3.869160 3.483054 8.044728 4.413088 46 H 2.756332 4.799409 4.170784 8.520716 5.052547 47 H 2.703543 4.533567 4.422013 9.434067 5.597929 48 H 3.435154 5.727331 5.397952 10.191626 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001891 8.952575 7.852907 6.652484 27 C 8.630672 9.525105 9.274488 8.063499 6.994394 28 C 10.016981 10.909592 10.633861 9.402275 8.360070 29 C 10.782015 11.775734 11.626896 10.449285 9.323771 30 C 10.267604 11.364496 11.379543 10.294636 9.076262 31 C 8.911614 10.034994 10.112533 9.078765 7.825618 32 H 7.833467 8.262531 7.985586 7.237047 6.752416 33 H 9.006924 9.962041 10.018092 9.125026 8.078432 34 H 5.034708 5.924442 5.771268 4.663892 3.474750 35 H 6.797646 8.063937 8.384044 7.524718 6.151404 36 H 2.939965 4.261353 5.278642 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957400 8.575007 7.312911 6.347465 42 H 11.860688 12.842011 12.663804 11.466462 10.364415 43 H 11.002195 12.151951 12.249962 11.210277 9.958387 44 H 7.010175 8.165089 8.485533 7.726578 6.498089 45 H 5.332083 6.430284 6.739185 6.041075 4.859700 46 H 6.416952 7.395896 7.258203 6.091584 4.864237 47 H 6.812178 7.961322 8.093345 7.110855 5.799148 48 H 7.819361 8.911869 8.890886 7.766398 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397562 1.386443 32 H 5.518655 5.426506 6.208415 6.996521 7.068749 33 H 3.021517 3.488308 3.856531 3.849269 3.420099 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008252 5.060985 4.100762 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273011 9.075957 10.449131 11.099911 10.460574 38 H 9.977477 10.544063 11.929450 12.766768 12.311219 39 H 8.079424 8.103788 9.386956 10.526626 10.514707 40 H 5.843051 6.072506 7.416226 8.426717 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330319 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207380 3.967863 4.285572 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971634 4.162129 0.000000 34 H 4.428892 4.962748 4.917605 0.000000 35 H 2.820979 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709911 8.492801 5.178800 5.218630 37 H 9.080949 8.294857 9.184139 5.563694 6.814660 38 H 10.967057 9.010669 10.799591 6.946748 8.936825 39 H 9.377417 7.290289 9.403235 4.963150 8.061238 40 H 7.075579 6.407599 7.500521 2.706084 5.604045 41 H 3.371138 5.065886 4.067403 3.174849 4.530691 42 H 3.392059 7.756093 4.611532 6.933903 6.070356 43 H 2.137623 7.874461 3.951331 6.553312 4.571487 44 H 2.793323 5.162499 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796231 2.550678 3.053242 46 H 4.261333 7.302314 6.149650 2.621645 3.063677 47 H 4.435081 8.525007 6.747801 3.870365 2.518516 48 H 3.081858 7.766873 5.619704 3.722216 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735927 9.997385 7.251293 5.383614 42 H 11.086562 12.184448 13.837479 11.501700 9.447801 43 H 9.711804 11.111812 13.067870 11.482258 9.190507 44 H 5.969975 7.012808 8.966399 8.252767 6.073734 45 H 4.768275 5.425287 7.242657 6.626267 4.572217 46 H 5.815617 6.862957 8.427191 6.311193 3.969907 47 H 5.433514 7.013000 8.901683 7.516323 5.117768 48 H 6.732513 8.112567 9.909022 8.020439 5.636343 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540651 7.163322 6.065251 1.773537 0.000000 46 H 3.524348 6.457598 6.095053 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190807 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950941690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406998733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1357 729. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000317 -0.000003117 -0.000001974 2 9 -0.000000368 -0.000001525 -0.000000984 3 9 0.000002273 0.000002946 0.000001399 4 8 0.000000722 0.000000836 0.000000358 5 7 -0.000002092 0.000000802 0.000000935 6 7 -0.000002376 0.000001483 0.000001567 7 7 -0.000002921 0.000002331 0.000002186 8 7 0.000000589 -0.000001135 -0.000000374 9 7 0.000000099 0.000001649 0.000001198 10 6 -0.000002710 0.000002288 0.000002141 11 6 -0.000002473 0.000001103 0.000001344 12 6 -0.000001368 -0.000000217 0.000000093 13 6 0.000000113 -0.000000115 -0.000000081 14 6 0.000000890 -0.000001227 -0.000001149 15 6 0.000002332 -0.000001126 -0.000001323 16 6 0.000000137 -0.000001631 -0.000001297 17 6 -0.000000069 -0.000002796 -0.000001828 18 6 -0.000000084 -0.000001594 -0.000000744 19 6 0.000000023 0.000001166 0.000000788 20 6 -0.000000156 -0.000000733 -0.000000784 21 6 -0.000000770 -0.000001331 -0.000000773 22 6 -0.000000907 -0.000000607 -0.000000191 23 6 0.000000002 0.000000475 0.000000237 24 6 0.000000752 0.000000973 0.000000372 25 6 0.000000659 0.000000354 0.000000112 26 6 0.000000700 0.000000247 -0.000000060 27 6 0.000001250 0.000001423 0.000000711 28 6 0.000001631 0.000001782 0.000000908 29 6 0.000001296 0.000001133 0.000000364 30 6 0.000000426 0.000000030 -0.000000064 31 6 -0.000000023 -0.000000334 -0.000000202 32 1 -0.000003084 0.000003095 0.000002772 33 1 -0.000002265 0.000000842 0.000001120 34 1 0.000000507 0.000000491 0.000000145 35 1 0.000000402 -0.000001944 -0.000001388 36 1 -0.000000787 -0.000003366 -0.000002106 37 1 -0.000001420 -0.000002212 -0.000001075 38 1 -0.000001381 -0.000001036 -0.000000337 39 1 0.000001362 0.000001851 0.000000895 40 1 0.000001364 0.000000646 0.000000122 41 1 0.000001521 0.000002052 0.000000961 42 1 0.000001508 0.000001483 0.000000575 43 1 0.000000228 -0.000000593 -0.000000457 44 1 -0.000001872 -0.000001056 -0.000000185 45 1 -0.000001765 -0.000000732 -0.000000002 46 1 0.000002866 -0.000000359 -0.000000864 47 1 0.000002839 -0.000001873 -0.000001884 48 1 0.000002721 -0.000000823 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003366 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000057 Search for a local minimum. Step number 254 out of a maximum of 270 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 254 DE= -5.91D-12 DEPred=-8.44D-12 R= 7.01D-01 Trust test= 7.01D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.83632627D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001930 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 3.28032 -0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 -0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 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-1.06305 D48 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00000 0.00000 2.03922 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00000 0.00000 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33853 0.00000 0.00000 0.00000 0.00000 2.33853 D64 -0.80428 0.00000 0.00000 0.00000 0.00000 -0.80428 D65 -1.81029 0.00000 0.00000 0.00000 0.00000 -1.81029 D66 1.33009 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0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.011094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980906 6.702273 2 9 0 -2.021071 10.794854 2.824871 3 9 0 2.455995 9.486239 0.047730 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085115 11.153080 5.099839 6 7 0 2.101567 10.866823 5.939411 7 7 0 2.715613 12.471320 4.466375 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815387 4.272244 11.916711 10 6 0 3.051868 11.684258 5.520918 11 6 0 1.469579 12.101878 4.227242 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387756 8.319439 4.369448 15 6 0 -1.374619 7.097058 3.444434 16 6 0 -1.518756 7.871979 5.797060 17 6 0 -2.201516 7.295685 8.059297 18 6 0 -0.887686 7.036533 7.763090 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112753 6.453840 8.663789 21 6 0 -0.089406 6.421195 10.051807 22 6 0 0.857887 5.858320 10.892274 23 6 0 2.035992 5.322359 10.351028 24 6 0 2.253854 5.357345 8.966506 25 6 0 1.297102 5.919481 8.134989 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199048 9.328121 2.028191 28 6 0 1.343968 9.807267 0.734073 29 6 0 0.385398 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021029 11.717448 5.999914 33 1 0 0.817819 12.487729 3.456405 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952918 4.122445 36 1 0 -2.739551 7.102787 8.976852 37 1 0 -0.985818 6.855581 10.483150 38 1 0 0.698098 5.838294 11.965386 39 1 0 3.166922 4.942193 8.552163 40 1 0 1.457204 5.942115 7.062411 41 1 0 1.969910 8.712417 2.474863 42 1 0 0.533512 10.963855 -0.886772 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972770 11.058206 4.869081 45 1 0 -0.281765 10.076404 6.174459 46 1 0 -0.494573 6.482811 3.647960 47 1 0 -2.270156 6.489647 3.598495 48 1 0 -1.344992 7.410126 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866806 5.493767 2.823403 0.000000 6 N 5.907176 5.167367 6.061645 3.048718 1.349074 7 N 7.601613 5.285948 5.338776 4.404488 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620231 13.034816 8.925616 10.063302 10 C 7.189298 5.813296 5.928080 3.984776 2.080283 11 C 6.561155 3.982410 5.028211 3.741041 1.345160 12 C 4.052710 3.007085 5.792980 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744767 3.804663 5.649725 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298885 9.522402 4.944303 5.868545 18 C 2.542001 6.308370 8.758312 4.030755 5.284960 19 C 8.184974 11.505576 12.144595 7.892485 9.066157 20 C 3.980358 7.582254 9.429884 4.688938 5.977465 21 C 4.701046 8.665381 10.768246 6.001736 6.949260 22 C 6.075625 9.886393 11.546423 6.880410 7.851014 23 C 6.760274 10.151404 11.120802 6.682556 7.904205 24 C 6.290455 9.249928 9.830218 5.534745 7.064532 25 C 4.973135 7.935797 8.914513 4.405271 6.053728 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355306 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591257 1.356130 4.072672 3.683523 3.629769 32 H 7.980755 6.887600 6.546458 4.704042 3.122217 33 H 6.737330 3.365109 4.828211 4.230248 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221679 35 H 2.857637 2.264068 6.243009 3.360719 4.108189 36 H 2.451636 7.210717 10.602064 6.005777 6.787059 37 H 4.427397 8.674033 11.298868 6.505035 7.192864 38 H 6.777671 10.747576 12.586828 7.899435 8.690942 39 H 7.115921 9.693853 9.668462 5.729883 7.404565 40 H 4.910863 7.321490 7.922383 3.570876 5.580707 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989638 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113813 2.312376 6.121514 3.364315 2.072954 45 H 3.469332 3.842017 6.736500 2.721301 2.045092 46 H 4.222534 4.647729 5.539683 2.600252 5.139530 47 H 3.519092 4.381249 6.627518 3.931325 5.937969 48 H 4.645653 3.477943 4.927406 3.334116 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132918 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270290 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980256 7.992148 2.304925 7.760410 7.300752 18 C 5.189658 7.306777 1.376115 6.856586 6.492208 19 C 8.133338 10.263324 6.471872 1.163200 8.976756 20 C 5.554461 7.784807 2.454832 5.389839 6.772984 21 C 6.440168 8.698804 3.724344 4.831487 7.622099 22 C 7.152810 9.406120 4.867707 3.508833 8.222322 23 C 7.085742 9.284323 5.075384 2.592364 8.052063 24 C 6.288150 8.430482 4.238760 3.509921 7.248360 25 C 5.472103 7.641825 2.858098 4.832865 6.568502 26 C 3.967344 4.235141 4.396092 11.257937 4.550651 27 C 4.298813 4.257278 5.160078 11.410082 4.602550 28 C 5.365833 4.786300 6.515091 12.719897 5.417924 29 C 6.066673 5.267330 7.187959 13.816414 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857162 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316528 9.512195 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843277 8.883938 3.348751 7.721526 8.153152 37 H 6.802027 9.024339 4.065726 5.637402 8.015159 38 H 7.972967 10.212862 5.828342 3.488893 9.013695 39 H 6.562217 8.578175 4.881147 3.491350 7.393046 40 H 5.092060 7.138172 2.510728 5.649224 6.155596 41 H 4.081898 4.318743 4.905997 10.595727 4.391005 42 H 7.004640 5.974127 8.264397 14.814774 6.922397 43 H 6.641730 5.939032 7.426100 14.617256 6.859182 44 H 3.260948 3.970293 4.054736 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586613 6.843780 2.960712 9.583038 6.568124 47 H 6.614493 7.835274 3.473845 10.542459 7.681382 48 H 6.030955 6.810602 4.158689 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159683 4.731838 4.781987 3.914749 4.692565 18 C 6.611855 4.330141 4.227557 3.662338 4.346441 19 C 10.264087 8.881979 8.853050 8.890329 9.230020 20 C 7.309190 5.297185 5.226718 4.916641 5.465132 21 C 8.284090 6.321269 6.463234 6.130110 6.765053 22 C 9.153078 7.397262 7.524139 7.324431 7.873302 23 C 9.153329 7.595891 7.556900 7.515573 7.904610 24 C 8.280364 6.770113 6.534336 6.570256 6.832693 25 C 7.315891 5.579828 5.285406 5.210331 5.525041 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497785 5.047840 4.346676 5.135767 5.140030 30 C 4.211041 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819472 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170312 1.093160 2.158534 36 H 8.078767 5.685378 5.840864 4.953358 5.698308 37 H 8.525784 6.466329 6.754320 6.299348 7.053580 38 H 9.985316 8.252243 8.484251 8.258641 8.859304 39 H 8.535045 7.239677 6.881941 7.045991 7.166445 40 H 6.780930 5.113688 4.579130 4.582305 4.737391 41 H 3.848325 3.800559 2.722160 3.875281 3.838662 42 H 5.322073 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466857 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531849 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312503 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577030 8.976720 8.525328 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513291 6.828555 6.574302 11.409050 7.713494 32 H 6.746702 7.906523 7.008226 8.765023 7.076469 33 H 5.678327 7.567054 7.153447 11.179734 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882343 4.631279 2.673397 3.409616 40 H 3.765876 4.026433 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240175 9.655018 6.844926 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509121 8.763071 8.638182 13.544647 9.826015 44 H 3.363226 5.083685 4.955439 9.800544 6.064516 45 H 2.555791 3.869166 3.483059 8.044731 4.413092 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703541 4.533559 4.422008 9.434064 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969650 9.001906 8.952580 7.852900 6.652476 27 C 8.630687 9.525119 9.274493 8.063491 6.994385 28 C 10.016996 10.909606 10.633866 9.402268 8.360061 29 C 10.782030 11.775748 11.626901 10.449279 9.323763 30 C 10.267619 11.364510 11.379548 10.294630 9.076254 31 C 8.911629 10.035008 10.112537 9.078759 7.825610 32 H 7.833505 8.262569 7.985595 7.237022 6.752388 33 H 9.006953 9.962069 10.018098 9.125008 8.078411 34 H 5.034723 5.924456 5.771273 4.663886 3.474741 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939960 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412473 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957415 8.575012 7.312903 6.347455 42 H 11.860703 12.842026 12.663809 11.466455 10.364407 43 H 11.002210 12.151965 12.249967 11.210271 9.958380 44 H 7.010196 8.165108 8.485536 7.726565 6.498074 45 H 5.332108 6.430305 6.739189 6.041060 4.859681 46 H 6.416947 7.395893 7.258204 6.091589 4.864243 47 H 6.812165 7.961310 8.093341 7.110859 5.799154 48 H 7.819359 8.911868 8.890888 7.766401 6.490074 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426513 6.208424 6.996529 7.068753 33 H 3.021510 3.488302 3.856527 3.849266 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273036 9.075981 10.449156 11.099936 10.460599 38 H 9.977497 10.544084 11.929472 12.766789 12.311240 39 H 8.079409 8.103771 9.386940 10.526610 10.514692 40 H 5.843030 6.072483 7.416204 8.426696 8.268096 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902083 4.954014 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686162 4.787794 5.493330 5.259846 47 H 4.009939 4.749544 5.680969 6.004334 5.435865 48 H 2.665376 3.207376 3.967858 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820978 7.100333 4.723514 3.483237 0.000000 36 H 7.827505 8.709919 8.492809 5.178803 5.218628 37 H 9.080974 8.294919 9.184189 5.563717 6.814670 38 H 10.967077 9.010726 10.799633 6.946766 8.936832 39 H 9.377403 7.290237 9.403198 4.963135 8.061233 40 H 7.075560 6.407540 7.500476 2.706056 5.604039 41 H 3.371138 5.065894 4.067397 3.174848 4.530688 42 H 3.392059 7.756101 4.611530 6.933902 6.070354 43 H 2.137623 7.874465 3.951330 6.553311 4.571486 44 H 2.793326 5.162500 2.691727 3.639877 2.570028 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261331 7.302312 6.149642 2.621643 3.063677 47 H 4.435081 8.525006 6.747797 3.870362 2.518517 48 H 3.081858 7.766875 5.619699 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324999 0.000000 38 H 4.727337 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735950 9.997406 7.251276 5.383589 42 H 11.086561 12.184473 13.837501 11.501684 9.447781 43 H 9.711805 11.111837 13.067891 11.482244 9.190489 44 H 5.969978 7.012845 8.966428 8.252742 6.073702 45 H 4.768282 5.425330 7.242689 6.626239 4.572179 46 H 5.815615 6.862951 8.427185 6.311201 3.969919 47 H 5.433506 7.012981 8.901667 7.516333 5.117785 48 H 6.732508 8.112565 9.909020 8.020444 5.636349 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950431 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524340 6.457592 6.095052 4.759627 4.397999 47 H 4.917460 6.927965 6.017024 4.916232 4.842945 48 H 3.562375 5.190802 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947042038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403099244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000028 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3606 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2754 382. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000165 -0.000003168 -0.000002069 2 9 -0.000000445 -0.000001544 -0.000000861 3 9 0.000002247 0.000002960 0.000001408 4 8 0.000000652 0.000000809 0.000000396 5 7 -0.000002125 0.000000704 0.000000953 6 7 -0.000002241 0.000001387 0.000001438 7 7 -0.000002830 0.000002202 0.000002132 8 7 0.000000327 -0.000000856 -0.000000935 9 7 -0.000000075 0.000001775 0.000001043 10 6 -0.000002837 0.000002440 0.000002261 11 6 -0.000002352 0.000001340 0.000001428 12 6 -0.000001509 -0.000000461 0.000000111 13 6 0.000000198 -0.000000080 -0.000000119 14 6 0.000000712 -0.000001334 -0.000000924 15 6 0.000002435 -0.000001063 -0.000001240 16 6 0.000000481 -0.000001681 -0.000001159 17 6 -0.000000594 -0.000002719 -0.000001626 18 6 0.000000040 -0.000001503 -0.000001146 19 6 0.000000231 0.000001007 0.000000957 20 6 0.000000013 -0.000000897 -0.000000445 21 6 -0.000000794 -0.000001296 -0.000000641 22 6 -0.000000807 -0.000000629 -0.000000223 23 6 -0.000000157 0.000000572 0.000000259 24 6 0.000000759 0.000000948 0.000000345 25 6 0.000000777 0.000000250 -0.000000010 26 6 0.000000479 0.000000361 0.000000121 27 6 0.000001277 0.000001468 0.000000633 28 6 0.000001579 0.000001866 0.000000813 29 6 0.000001186 0.000001147 0.000000489 30 6 0.000000617 -0.000000044 -0.000000173 31 6 0.000000231 -0.000000387 -0.000000286 32 1 -0.000003097 0.000003103 0.000002748 33 1 -0.000002336 0.000000826 0.000001070 34 1 0.000000605 0.000000459 0.000000227 35 1 0.000000379 -0.000001984 -0.000001384 36 1 -0.000000776 -0.000003418 -0.000001991 37 1 -0.000001413 -0.000002142 -0.000001098 38 1 -0.000001359 -0.000000998 -0.000000323 39 1 0.000001362 0.000001802 0.000000894 40 1 0.000001313 0.000000642 0.000000111 41 1 0.000001556 0.000002022 0.000000981 42 1 0.000001501 0.000001465 0.000000631 43 1 0.000000253 -0.000000613 -0.000000454 44 1 -0.000001873 -0.000000992 -0.000000270 45 1 -0.000001758 -0.000000664 -0.000000051 46 1 0.000002775 -0.000000346 -0.000000909 47 1 0.000002835 -0.000001893 -0.000001917 48 1 0.000002720 -0.000000843 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000046 Search for a local minimum. Step number 255 out of a maximum of 270 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 255 DE= -4.09D-12 DEPred=-1.01D-11 R= 4.05D-01 Trust test= 4.05D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.46577438D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 -0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10927 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47101 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.056057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980903 6.702270 2 9 0 -2.021074 10.794846 2.824870 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048789 8.394537 4.499217 5 7 0 1.085108 11.153077 5.099842 6 7 0 2.101562 10.866818 5.939412 7 7 0 2.715602 12.471326 4.466386 8 7 0 -0.528668 7.361635 6.475023 9 7 0 3.815389 4.272247 11.916709 10 6 0 3.051860 11.684260 5.520924 11 6 0 1.469570 12.101882 4.227252 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085433 9.167043 4.200851 14 6 0 -1.387757 8.319432 4.369444 15 6 0 -1.374615 7.097052 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036532 7.763086 19 6 0 3.017361 4.743808 11.213988 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089388 6.421231 10.051808 22 6 0 0.857906 5.858356 10.892275 23 6 0 2.035993 5.322360 10.351025 24 6 0 2.253838 5.357310 8.966499 25 6 0 1.297085 5.919446 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807277 0.734079 29 6 0 0.385404 10.606027 0.126391 30 6 0 -0.757882 10.929728 0.851251 31 6 0 -0.900401 10.449180 2.143917 32 1 0 4.021021 11.717450 5.999920 33 1 0 0.817808 12.487735 3.456417 34 1 0 0.858015 7.949085 5.349003 35 1 0 -2.243732 8.952910 4.122441 36 1 0 -2.739548 7.102787 8.976851 37 1 0 -0.985785 6.855646 10.483151 38 1 0 0.698131 5.838360 11.965390 39 1 0 3.166892 4.942130 8.552154 40 1 0 1.457173 5.942054 7.062401 41 1 0 1.969916 8.712425 2.474867 42 1 0 0.533520 10.963867 -0.886765 43 1 0 -1.539960 11.550723 0.427233 44 1 0 -0.972774 11.058200 4.869079 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494570 6.482806 3.647958 47 1 0 -2.270153 6.489641 3.598486 48 1 0 -1.344985 7.410121 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411576 3.866807 5.493760 2.823404 0.000000 6 N 5.907170 5.167367 6.061634 3.048716 1.349074 7 N 7.601607 5.285950 5.338772 4.404493 2.190333 8 N 2.553900 5.228560 7.398127 2.731129 4.344011 9 N 9.345494 12.620227 13.034810 8.925611 10.063296 10 C 7.189292 5.813297 5.928071 3.984778 2.080283 11 C 6.561149 3.982412 5.028209 3.741046 1.345160 12 C 4.052705 3.007085 5.792976 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744770 3.804660 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758311 4.030751 5.284954 19 C 8.184973 11.505572 12.144590 7.892480 9.066152 20 C 3.980358 7.582250 9.429882 4.688935 5.977459 21 C 4.701046 8.665365 10.768232 6.001720 6.949228 22 C 6.075626 9.886379 11.546409 6.880395 7.850986 23 C 6.760273 10.151399 11.120799 6.682552 7.904199 24 C 6.290453 9.249934 9.830227 5.534754 7.064551 25 C 4.973133 7.935805 8.914524 4.405282 6.053751 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032274 4.575814 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980750 6.887601 6.546447 4.704043 3.122217 33 H 6.737323 3.365111 4.828215 4.230254 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221679 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210713 10.602064 6.005774 6.787050 37 H 4.427398 8.674007 11.298844 6.505009 7.192811 38 H 6.777673 10.747555 12.586807 7.899414 8.690899 39 H 7.115919 9.693867 9.668482 5.729902 7.404603 40 H 4.910858 7.321507 7.922407 3.570906 5.580756 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113808 2.312375 6.121508 3.364315 2.072953 45 H 3.469325 3.842016 6.736498 2.721303 2.045092 46 H 4.222536 4.647728 5.539692 2.600253 5.139532 47 H 3.519099 4.381246 6.627525 3.931326 5.937970 48 H 4.645657 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377214 0.000000 9 N 9.063865 11.132912 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819724 0.000000 11 C 2.203699 1.321466 5.613856 11.222023 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270287 4.339885 2.937314 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329336 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992140 2.304926 7.760409 7.300744 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133332 10.263319 6.471872 1.163200 8.976750 20 C 5.554454 7.784802 2.454832 5.389838 6.772978 21 C 6.440132 8.698767 3.724340 4.831487 7.622061 22 C 7.152777 9.406086 4.867705 3.508834 8.222287 23 C 7.085735 9.284318 5.075383 2.592365 8.052057 24 C 6.288173 8.430508 4.238762 3.509920 7.248387 25 C 5.472130 7.641853 2.858102 4.832864 6.568532 26 C 3.967339 4.235142 4.396090 11.257933 4.550649 27 C 4.298804 4.257277 5.160078 11.410077 4.602545 28 C 5.365824 4.786297 6.515091 12.719892 5.417917 29 C 6.066665 5.267326 7.187958 13.816409 6.113392 30 C 5.836931 5.245076 6.664131 13.699680 6.073656 31 C 4.857159 4.749571 5.331942 12.486018 5.343217 32 H 2.100370 2.150389 6.316527 9.512188 1.081578 33 H 3.231201 2.149868 6.099335 12.167838 3.146228 34 H 3.226168 4.967928 1.880402 8.087024 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843268 8.883928 3.348751 7.721523 8.153142 37 H 6.801969 9.024278 4.065719 5.637403 8.015097 38 H 7.972918 10.212810 5.828339 3.488893 9.013641 39 H 6.562262 8.578226 4.881151 3.491349 7.393098 40 H 5.092116 7.138231 2.510735 5.649224 6.155657 41 H 4.081888 4.318743 4.905997 10.595722 4.390999 42 H 7.004632 5.974123 8.264396 14.814769 6.922390 43 H 6.641727 5.939031 7.426098 14.617251 6.859179 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843786 2.960710 9.583035 6.568127 47 H 6.614492 7.835277 3.473846 10.542461 7.681384 48 H 6.030951 6.810605 4.158687 11.273441 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809520 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481155 17 C 7.159675 4.731831 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227553 3.662337 4.346442 19 C 10.264083 8.881975 8.853046 8.890328 9.230019 20 C 7.309184 5.297180 5.226715 4.916640 5.465133 21 C 8.284057 6.321244 6.463218 6.130105 6.765056 22 C 9.153048 7.397240 7.524125 7.324426 7.873305 23 C 9.153324 7.595887 7.556896 7.515571 7.904609 24 C 8.280386 6.770127 6.534344 6.570258 6.832688 25 C 7.315916 5.579845 5.285416 5.210334 5.525036 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557782 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497784 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092216 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520941 4.803424 5.819478 34 H 4.344887 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685371 5.840861 4.953359 5.698312 37 H 8.525728 6.466287 6.754294 6.299338 7.053585 38 H 9.985270 8.252210 8.484231 8.258635 8.859309 39 H 8.535088 7.239705 6.881958 7.045996 7.166438 40 H 6.780982 5.113725 4.579155 4.582311 4.737380 41 H 3.848327 3.800557 2.722160 3.875284 3.838668 42 H 5.322071 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382006 44 H 2.732445 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531851 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760314 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206266 6.707140 27 C 4.869414 7.215875 6.518809 10.425978 7.312500 28 C 6.129794 8.516889 7.878089 11.758717 8.697225 29 C 6.577030 8.976719 8.525325 12.815132 9.497480 30 C 5.864281 8.200381 7.933933 12.645331 9.045845 31 C 4.513290 6.828553 6.574298 11.409046 7.713491 32 H 6.746702 7.906515 7.008220 8.765017 7.076463 33 H 5.678326 7.567046 7.153442 11.179729 8.001356 34 H 2.419864 4.139244 3.115770 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081018 2.215177 6.611472 2.941899 37 H 4.824569 2.747128 2.727837 4.584667 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882339 4.631279 2.673396 3.409616 40 H 3.765880 4.026427 2.680896 4.594089 2.152631 41 H 4.890208 7.112933 6.240173 9.655013 6.844923 42 H 7.644940 10.048281 9.605400 13.830648 10.570261 43 H 6.509120 8.763069 8.638178 13.544643 9.826011 44 H 3.363225 5.083680 4.955435 9.800541 6.064513 45 H 2.555789 3.869158 3.483053 8.044729 4.413087 46 H 2.756332 4.799409 4.170784 8.520715 5.052546 47 H 2.703543 4.533567 4.422013 9.434066 5.597928 48 H 3.435154 5.727331 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001891 8.952576 7.852908 6.652485 27 C 8.630672 9.525105 9.274489 8.063500 6.994396 28 C 10.016981 10.909592 10.633862 9.402276 8.360072 29 C 10.782015 11.775734 11.626896 10.449287 9.323773 30 C 10.267603 11.364495 11.379544 10.294637 9.076263 31 C 8.911614 10.034993 10.112533 9.078766 7.825618 32 H 7.833466 8.262531 7.985589 7.237051 6.752419 33 H 9.006923 9.962041 10.018093 9.125029 8.078434 34 H 5.034708 5.924442 5.771268 4.663893 3.474751 35 H 6.797646 8.063937 8.384044 7.524718 6.151404 36 H 2.939966 4.261353 5.278642 5.289678 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312912 6.347466 42 H 11.860688 12.842011 12.663804 11.466463 10.364416 43 H 11.002194 12.151951 12.249963 11.210278 9.958388 44 H 7.010174 8.165088 8.485533 7.726579 6.498090 45 H 5.332082 6.430283 6.739186 6.041077 4.859701 46 H 6.416951 7.395895 7.258202 6.091582 4.864236 47 H 6.812178 7.961321 8.093344 7.110853 5.799147 48 H 7.819360 8.911869 8.890885 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426506 6.208415 6.996521 7.068749 33 H 3.021516 3.488308 3.856531 3.849269 3.420099 34 H 3.192905 3.611902 4.998656 5.878638 5.632506 35 H 2.760899 4.047150 5.008252 5.060985 4.100761 36 H 7.271933 8.291475 9.588156 10.018416 9.197710 37 H 8.273010 9.075956 10.449131 11.099910 10.460573 38 H 9.977476 10.544063 11.929450 12.766768 12.311218 39 H 8.079426 8.103790 9.386958 10.526628 10.514708 40 H 5.843053 6.072508 7.416228 8.426718 8.268117 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735651 3.972482 4.902077 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107762 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207380 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962748 4.917605 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827503 8.709910 8.492800 5.178800 5.218629 37 H 9.080948 8.294854 9.184137 5.563694 6.814660 38 H 10.967056 9.010668 10.799590 6.946748 8.936825 39 H 9.377419 7.290295 9.403238 4.963151 8.061239 40 H 7.075581 6.407604 7.500524 2.706086 5.604046 41 H 3.371138 5.065886 4.067402 3.174849 4.530691 42 H 3.392059 7.756093 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571486 44 H 2.793323 5.162499 2.691722 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302314 6.149650 2.621644 3.063677 47 H 4.435081 8.525007 6.747801 3.870365 2.518516 48 H 3.081859 7.766873 5.619704 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463226 0.000000 39 H 6.303557 4.963368 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735926 9.997385 7.251296 5.383617 42 H 11.086561 12.184447 13.837478 11.501702 9.447803 43 H 9.711803 11.111811 13.067870 11.482260 9.190508 44 H 5.969973 7.012805 8.966398 8.252769 6.073736 45 H 4.768273 5.425284 7.242656 6.626268 4.572219 46 H 5.815618 6.862957 8.427190 6.311191 3.969904 47 H 5.433515 7.013000 8.901683 7.516320 5.117765 48 H 6.732513 8.112567 9.909022 8.020437 5.636341 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504916 0.000000 45 H 4.540651 7.163322 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095054 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950741936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406798959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3086. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2088 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000326 -0.000003140 -0.000001916 2 9 -0.000000489 -0.000001484 -0.000000911 3 9 0.000002266 0.000002946 0.000001408 4 8 0.000000669 0.000000826 0.000000390 5 7 -0.000002072 0.000000790 0.000001000 6 7 -0.000002384 0.000001487 0.000001545 7 7 -0.000002903 0.000002370 0.000002194 8 7 0.000000565 -0.000001065 -0.000000545 9 7 0.000000080 0.000001658 0.000001183 10 6 -0.000002736 0.000002256 0.000002144 11 6 -0.000002480 0.000001095 0.000001313 12 6 -0.000001371 -0.000000238 0.000000103 13 6 0.000000093 -0.000000138 -0.000000104 14 6 0.000000916 -0.000001198 -0.000001162 15 6 0.000002347 -0.000001094 -0.000001306 16 6 0.000000272 -0.000001698 -0.000001233 17 6 -0.000000242 -0.000002769 -0.000001758 18 6 -0.000000109 -0.000001559 -0.000000860 19 6 -0.000000139 0.000001264 0.000000641 20 6 -0.000000065 -0.000000799 -0.000000639 21 6 -0.000000795 -0.000001316 -0.000000763 22 6 -0.000000836 -0.000000642 -0.000000231 23 6 0.000000119 0.000000406 0.000000352 24 6 0.000000767 0.000000957 0.000000483 25 6 0.000000649 0.000000364 0.000000051 26 6 0.000000673 0.000000238 -0.000000000 27 6 0.000001220 0.000001444 0.000000694 28 6 0.000001563 0.000001841 0.000000861 29 6 0.000001289 0.000001110 0.000000430 30 6 0.000000485 0.000000014 -0.000000096 31 6 0.000000194 -0.000000407 -0.000000330 32 1 -0.000003078 0.000003096 0.000002774 33 1 -0.000002273 0.000000849 0.000001107 34 1 0.000000528 0.000000500 0.000000118 35 1 0.000000401 -0.000001964 -0.000001383 36 1 -0.000000770 -0.000003361 -0.000002126 37 1 -0.000001399 -0.000002217 -0.000001088 38 1 -0.000001383 -0.000001030 -0.000000338 39 1 0.000001359 0.000001850 0.000000888 40 1 0.000001357 0.000000647 0.000000132 41 1 0.000001527 0.000002045 0.000000969 42 1 0.000001502 0.000001475 0.000000599 43 1 0.000000228 -0.000000594 -0.000000455 44 1 -0.000001867 -0.000001043 -0.000000173 45 1 -0.000001759 -0.000000705 -0.000000029 46 1 0.000002854 -0.000000356 -0.000000871 47 1 0.000002835 -0.000001881 -0.000001889 48 1 0.000002721 -0.000000831 -0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003361 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000042 Search for a local minimum. Step number 256 out of a maximum of 270 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 256 DE= -2.96D-11 DEPred=-1.06D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.72651436D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.103797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021071 10.794853 2.824871 3 9 0 2.455996 9.486241 0.047731 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085113 11.153080 5.099839 6 7 0 2.101566 10.866823 5.939412 7 7 0 2.715611 12.471321 4.466377 8 7 0 -0.528667 7.361640 6.475027 9 7 0 3.815387 4.272243 11.916711 10 6 0 3.051866 11.684259 5.520919 11 6 0 1.469578 12.101878 4.227243 12 6 0 -0.145203 10.402454 5.142133 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387756 8.319438 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295686 8.059297 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017360 4.743805 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421200 10.051807 22 6 0 0.857890 5.858325 10.892275 23 6 0 2.035992 5.322359 10.351027 24 6 0 2.253852 5.357340 8.966505 25 6 0 1.297099 5.919476 8.134988 26 6 0 0.058481 9.646032 2.765252 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021027 11.717449 5.999915 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952917 4.122445 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985813 6.855590 10.483150 38 1 0 0.698103 5.838303 11.965387 39 1 0 3.166917 4.942184 8.552162 40 1 0 1.457200 5.942107 7.062410 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963856 -0.886771 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972771 11.058205 4.869081 45 1 0 -0.281767 10.076403 6.174459 46 1 0 -0.494572 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344991 7.410125 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411581 3.866806 5.493766 2.823403 0.000000 6 N 5.907174 5.167367 6.061644 3.048718 1.349074 7 N 7.601611 5.285948 5.338776 4.404488 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034815 8.925616 10.063302 10 C 7.189296 5.813296 5.928080 3.984776 2.080283 11 C 6.561153 3.982411 5.028211 3.741041 1.345160 12 C 4.052709 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649725 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505576 12.144594 7.892484 9.066158 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701046 8.665379 10.768244 6.001734 6.949256 22 C 6.075625 9.886391 11.546421 6.880408 7.851011 23 C 6.760274 10.151403 11.120802 6.682556 7.904205 24 C 6.290455 9.249929 9.830219 5.534747 7.064535 25 C 4.973135 7.935798 8.914515 4.405273 6.053732 26 C 5.253766 2.376527 3.627470 2.356603 2.962340 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575820 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980753 6.887601 6.546457 4.704042 3.122217 33 H 6.737329 3.365109 4.828211 4.230248 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005777 6.787057 37 H 4.427397 8.674030 11.298865 6.505031 7.192857 38 H 6.777672 10.747573 12.586825 7.899432 8.690936 39 H 7.115921 9.693855 9.668465 5.729886 7.404571 40 H 4.910862 7.321493 7.922386 3.570880 5.580714 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113811 2.312376 6.121514 3.364315 2.072954 45 H 3.469330 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600252 5.139530 47 H 3.519094 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132918 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270289 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329337 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980254 7.992146 2.304925 7.760410 7.300750 18 C 5.189657 7.306776 1.376115 6.856586 6.492207 19 C 8.133339 10.263324 6.471872 1.163200 8.976756 20 C 5.554460 7.784807 2.454832 5.389839 6.772983 21 C 6.440163 8.698799 3.724343 4.831487 7.622094 22 C 7.152806 9.406116 4.867707 3.508834 8.222317 23 C 7.085742 9.284323 5.075384 2.592364 8.052063 24 C 6.288154 8.430486 4.238761 3.509921 7.248365 25 C 5.472107 7.641829 2.858099 4.832865 6.568507 26 C 3.967343 4.235141 4.396092 11.257937 4.550651 27 C 4.298812 4.257278 5.160078 11.410081 4.602550 28 C 5.365832 4.786300 6.515091 12.719897 5.417923 29 C 6.066672 5.267329 7.187959 13.816414 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857162 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316528 9.512195 1.081578 33 H 3.231201 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967925 1.880403 8.087029 4.335209 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843274 8.883935 3.348751 7.721526 8.153149 37 H 6.802019 9.024330 4.065725 5.637402 8.015151 38 H 7.972961 10.212856 5.828342 3.488893 9.013688 39 H 6.562224 8.578183 4.881148 3.491350 7.393054 40 H 5.092069 7.138181 2.510729 5.649224 6.155605 41 H 4.081897 4.318743 4.905996 10.595726 4.391004 42 H 7.004640 5.974127 8.264397 14.814774 6.922397 43 H 6.641730 5.939032 7.426100 14.617256 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843781 2.960711 9.583037 6.568124 47 H 6.614493 7.835274 3.473845 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273444 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611854 4.330141 4.227557 3.662338 4.346441 19 C 10.264088 8.881980 8.853050 8.890329 9.230020 20 C 7.309189 5.297184 5.226718 4.916641 5.465132 21 C 8.284085 6.321266 6.463232 6.130109 6.765053 22 C 9.153074 7.397259 7.524137 7.324430 7.873302 23 C 9.153329 7.595891 7.556900 7.515573 7.904609 24 C 8.280367 6.770116 6.534338 6.570256 6.832692 25 C 7.315894 5.579831 5.285408 5.210332 5.525040 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631870 3.688787 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211041 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344884 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953358 5.698309 37 H 8.525776 6.466324 6.754317 6.299347 7.053581 38 H 9.985310 8.252239 8.484249 8.258640 8.859305 39 H 8.535052 7.239682 6.881944 7.045991 7.166443 40 H 6.780937 5.113693 4.579134 4.582305 4.737389 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111663 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732448 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466857 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577030 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574302 11.409050 7.713494 32 H 6.746702 7.906521 7.008225 8.765023 7.076468 33 H 5.678326 7.567052 7.153446 11.179734 8.001361 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026433 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830652 10.570264 43 H 6.509121 8.763071 8.638181 13.544647 9.826015 44 H 3.363226 5.083684 4.955438 9.800544 6.064516 45 H 2.555790 3.869165 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520717 5.052546 47 H 2.703541 4.533561 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001904 8.952580 7.852902 6.652477 27 C 8.630685 9.525117 9.274493 8.063493 6.994386 28 C 10.016994 10.909605 10.633866 9.402269 8.360063 29 C 10.782028 11.775746 11.626900 10.449280 9.323764 30 C 10.267617 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035006 10.112537 9.078761 7.825611 32 H 7.833500 8.262564 7.985594 7.237026 6.752393 33 H 9.006950 9.962066 10.018098 9.125011 8.078415 34 H 5.034721 5.924454 5.771273 4.663887 3.474742 35 H 6.797651 8.063941 8.384046 7.524715 6.151401 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179274 8.957413 8.575011 7.312905 6.347456 42 H 11.860701 12.842024 12.663808 11.466456 10.364408 43 H 11.002208 12.151964 12.249967 11.210272 9.958381 44 H 7.010193 8.165105 8.485536 7.726567 6.498076 45 H 5.332105 6.430302 6.739189 6.041063 4.859684 46 H 6.416948 7.395893 7.258203 6.091587 4.864242 47 H 6.812166 7.961311 8.093341 7.110857 5.799153 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426512 6.208423 6.996528 7.068753 33 H 3.021511 3.488303 3.856527 3.849266 3.420096 34 H 3.192904 3.611901 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273032 9.075977 10.449152 11.099932 10.460596 38 H 9.977494 10.544081 11.929469 12.766787 12.311237 39 H 8.079411 8.103774 9.386942 10.526613 10.514694 40 H 5.843033 6.072487 7.416207 8.426699 8.268099 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680969 6.004334 5.435865 48 H 2.665377 3.207376 3.967858 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917601 0.000000 35 H 2.820978 7.100333 4.723514 3.483237 0.000000 36 H 7.827505 8.709916 8.492807 5.178802 5.218628 37 H 9.080971 8.294909 9.184182 5.563714 6.814669 38 H 10.967074 9.010718 10.799628 6.946764 8.936831 39 H 9.377406 7.290246 9.403204 4.963138 8.061234 40 H 7.075563 6.407549 7.500483 2.706060 5.604040 41 H 3.371138 5.065893 4.067397 3.174848 4.530689 42 H 3.392059 7.756101 4.611530 6.933902 6.070354 43 H 2.137623 7.874465 3.951330 6.553311 4.571486 44 H 2.793326 5.162500 2.691727 3.639877 2.570028 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149643 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518517 48 H 3.081858 7.766874 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756573 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735947 9.997403 7.251279 5.383593 42 H 11.086561 12.184470 13.837498 11.501687 9.447785 43 H 9.711804 11.111834 13.067888 11.482247 9.190492 44 H 5.969976 7.012840 8.966424 8.252746 6.073707 45 H 4.768280 5.425324 7.242685 6.626244 4.572185 46 H 5.815616 6.862952 8.427186 6.311199 3.969917 47 H 5.433508 7.012983 8.901668 7.516330 5.117781 48 H 6.732509 8.112565 9.909020 8.020442 5.636348 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017024 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947434158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403491343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000024 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1453 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3049 1654. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000137 -0.000003163 -0.000002101 2 9 -0.000000438 -0.000001543 -0.000000864 3 9 0.000002249 0.000002957 0.000001411 4 8 0.000000666 0.000000812 0.000000397 5 7 -0.000002141 0.000000707 0.000000928 6 7 -0.000002225 0.000001388 0.000001469 7 7 -0.000002854 0.000002178 0.000002154 8 7 0.000000328 -0.000000854 -0.000000942 9 7 -0.000000010 0.000001736 0.000001100 10 6 -0.000002817 0.000002458 0.000002229 11 6 -0.000002326 0.000001359 0.000001419 12 6 -0.000001524 -0.000000459 0.000000101 13 6 0.000000189 -0.000000096 -0.000000107 14 6 0.000000703 -0.000001332 -0.000000901 15 6 0.000002427 -0.000001065 -0.000001236 16 6 0.000000423 -0.000001660 -0.000001184 17 6 -0.000000581 -0.000002704 -0.000001669 18 6 0.000000041 -0.000001527 -0.000001069 19 6 -0.000000086 0.000001196 0.000000681 20 6 0.000000013 -0.000000887 -0.000000489 21 6 -0.000000777 -0.000001315 -0.000000546 22 6 -0.000000611 -0.000000722 -0.000000289 23 6 -0.000000048 0.000000509 0.000000340 24 6 0.000000733 0.000000938 0.000000568 25 6 0.000000863 0.000000207 0.000000003 26 6 0.000000481 0.000000362 0.000000126 27 6 0.000001303 0.000001458 0.000000626 28 6 0.000001599 0.000001850 0.000000819 29 6 0.000001198 0.000001151 0.000000471 30 6 0.000000584 -0.000000029 -0.000000164 31 6 0.000000198 -0.000000374 -0.000000285 32 1 -0.000003104 0.000003099 0.000002748 33 1 -0.000002333 0.000000819 0.000001078 34 1 0.000000607 0.000000458 0.000000227 35 1 0.000000388 -0.000001982 -0.000001386 36 1 -0.000000782 -0.000003425 -0.000001970 37 1 -0.000001447 -0.000002130 -0.000001099 38 1 -0.000001385 -0.000000985 -0.000000373 39 1 0.000001312 0.000001834 0.000000882 40 1 0.000001307 0.000000652 0.000000083 41 1 0.000001554 0.000002024 0.000000978 42 1 0.000001502 0.000001467 0.000000624 43 1 0.000000250 -0.000000613 -0.000000451 44 1 -0.000001875 -0.000000997 -0.000000271 45 1 -0.000001760 -0.000000671 -0.000000041 46 1 0.000002780 -0.000000350 -0.000000909 47 1 0.000002841 -0.000001891 -0.000001918 48 1 0.000002720 -0.000000842 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000044 Search for a local minimum. Step number 257 out of a maximum of 270 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 257 DE= -1.00D-11 DEPred=-8.10D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.79740860D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 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0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.759908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980904 6.702271 2 9 0 -2.021074 10.794846 2.824870 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085108 11.153078 5.099842 6 7 0 2.101562 10.866820 5.939412 7 7 0 2.715602 12.471327 4.466385 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815388 4.272245 11.916708 10 6 0 3.051859 11.684261 5.520924 11 6 0 1.469569 12.101883 4.227251 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085433 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374615 7.097052 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201514 7.295687 8.059296 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743807 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089388 6.421230 10.051808 22 6 0 0.857906 5.858355 10.892275 23 6 0 2.035993 5.322359 10.351025 24 6 0 2.253838 5.357310 8.966499 25 6 0 1.297085 5.919446 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343976 9.807277 0.734079 29 6 0 0.385404 10.606026 0.126391 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717452 5.999919 33 1 0 0.817807 12.487735 3.456416 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243732 8.952910 4.122440 36 1 0 -2.739547 7.102789 8.976852 37 1 0 -0.985786 6.855645 10.483152 38 1 0 0.698131 5.838358 11.965390 39 1 0 3.166891 4.942130 8.552154 40 1 0 1.457174 5.942054 7.062401 41 1 0 1.969916 8.712425 2.474868 42 1 0 0.533520 10.963866 -0.886765 43 1 0 -1.539960 11.550722 0.427232 44 1 0 -0.972775 11.058200 4.869078 45 1 0 -0.281773 10.076399 6.174459 46 1 0 -0.494569 6.482806 3.647958 47 1 0 -2.270152 6.489641 3.598487 48 1 0 -1.344984 7.410121 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889050 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493761 2.823404 0.000000 6 N 5.907169 5.167367 6.061634 3.048716 1.349074 7 N 7.601606 5.285949 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344012 9 N 9.345494 12.620227 13.034810 8.925611 10.063298 10 C 7.189291 5.813296 5.928071 3.984778 2.080283 11 C 6.561148 3.982412 5.028209 3.741046 1.345160 12 C 4.052703 3.007085 5.792976 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744771 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505572 12.144590 7.892480 9.066153 20 C 3.980358 7.582250 9.429882 4.688935 5.977459 21 C 4.701046 8.665366 10.768232 6.001720 6.949230 22 C 6.075626 9.886379 11.546410 6.880396 7.850987 23 C 6.760273 10.151399 11.120799 6.682552 7.904200 24 C 6.290453 9.249934 9.830227 5.534754 7.064552 25 C 4.973133 7.935805 8.914524 4.405282 6.053752 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923782 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980749 6.887600 6.546447 4.704043 3.122217 33 H 6.737322 3.365111 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210713 10.602064 6.005774 6.787049 37 H 4.427399 8.674008 11.298845 6.505010 7.192813 38 H 6.777673 10.747556 12.586807 7.899414 8.690901 39 H 7.115919 9.693867 9.668481 5.729901 7.404604 40 H 4.910859 7.321507 7.922407 3.570905 5.580756 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113807 2.312375 6.121509 3.364315 2.072953 45 H 3.469324 3.842016 6.736498 2.721303 2.045092 46 H 4.222537 4.647728 5.539692 2.600253 5.139531 47 H 3.519099 4.381246 6.627525 3.931326 5.937970 48 H 4.645657 3.477942 4.927412 3.334114 5.217045 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377215 0.000000 9 N 9.063867 11.132914 7.617551 0.000000 10 C 1.321517 1.358158 5.693468 9.819726 0.000000 11 C 2.203699 1.321466 5.613856 11.222025 2.086058 12 C 2.428840 3.594595 3.342184 9.957941 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329335 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992139 2.304926 7.760409 7.300743 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133334 10.263321 6.471871 1.163200 8.976752 20 C 5.554455 7.784803 2.454832 5.389837 6.772979 21 C 6.440134 8.698769 3.724341 4.831487 7.622063 22 C 7.152779 9.406088 4.867705 3.508833 8.222289 23 C 7.085737 9.284319 5.075383 2.592364 8.052059 24 C 6.288175 8.430509 4.238762 3.509920 7.248389 25 C 5.472131 7.641854 2.858102 4.832864 6.568533 26 C 3.967339 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410077 4.602545 28 C 5.365824 4.786297 6.515091 12.719892 5.417917 29 C 6.066666 5.267326 7.187958 13.816409 6.113392 30 C 5.836931 5.245076 6.664131 13.699680 6.073656 31 C 4.857159 4.749571 5.331942 12.486018 5.343217 32 H 2.100370 2.150389 6.316528 9.512191 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226168 4.967928 1.880402 8.087024 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883927 3.348751 7.721523 8.153142 37 H 6.801971 9.024280 4.065719 5.637403 8.015099 38 H 7.972920 10.212813 5.828339 3.488893 9.013643 39 H 6.562263 8.578227 4.881151 3.491349 7.393099 40 H 5.092117 7.138231 2.510735 5.649224 6.155657 41 H 4.081889 4.318743 4.905997 10.595721 4.390999 42 H 7.004632 5.974123 8.264396 14.814769 6.922390 43 H 6.641726 5.939030 7.426099 14.617251 6.859178 44 H 3.260949 3.970291 4.054736 10.892418 4.124868 45 H 2.521963 4.199696 2.742488 9.135007 3.758381 46 H 5.586612 6.843786 2.960710 9.583034 6.568127 47 H 6.614493 7.835277 3.473846 10.542459 7.681383 48 H 6.030952 6.810604 4.158687 11.273440 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952775 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264084 8.881976 8.853046 8.890327 9.230018 20 C 7.309185 5.297180 5.226715 4.916640 5.465133 21 C 8.284058 6.321245 6.463219 6.130105 6.765056 22 C 9.153049 7.397241 7.524125 7.324426 7.873304 23 C 9.153326 7.595888 7.556896 7.515571 7.904608 24 C 8.280387 6.770128 6.534344 6.570258 6.832687 25 C 7.315916 5.579845 5.285416 5.210334 5.525035 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784551 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819478 34 H 4.344888 2.658618 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685371 5.840861 4.953359 5.698313 37 H 8.525730 6.466288 6.754295 6.299339 7.053585 38 H 9.985272 8.252212 8.484231 8.258635 8.859308 39 H 8.535089 7.239705 6.881958 7.045995 7.166437 40 H 6.780982 5.113725 4.579155 4.582311 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310800 1.091172 2.181882 2.751038 4.186152 46 H 5.980589 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712570 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226638 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971971 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206266 6.707140 27 C 4.869414 7.215875 6.518809 10.425978 7.312500 28 C 6.129794 8.516888 7.878089 11.758717 8.697225 29 C 6.577030 8.976719 8.525325 12.815132 9.497480 30 C 5.864280 8.200381 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409046 7.713491 32 H 6.746702 7.906515 7.008221 8.765019 7.076464 33 H 5.678326 7.567045 7.153442 11.179730 8.001357 34 H 2.419864 4.139244 3.115770 7.023861 3.712003 35 H 2.120931 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081018 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240173 9.655013 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570261 43 H 6.509120 8.763068 8.638179 13.544643 9.826012 44 H 3.363225 5.083679 4.955435 9.800541 6.064513 45 H 2.555789 3.869158 3.483053 8.044729 4.413088 46 H 2.756332 4.799410 4.170783 8.520714 5.052546 47 H 2.703543 4.533568 4.422013 9.434065 5.597927 48 H 3.435154 5.727332 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411087 1.386648 0.000000 26 C 7.969635 9.001892 8.952576 7.852908 6.652485 27 C 8.630672 9.525105 9.274489 8.063500 6.994395 28 C 10.016982 10.909592 10.633862 9.402276 8.360071 29 C 10.782015 11.775734 11.626897 10.449287 9.323772 30 C 10.267604 11.364496 11.379544 10.294637 9.076263 31 C 8.911614 10.034994 10.112533 9.078766 7.825618 32 H 7.833468 8.262533 7.985591 7.237053 6.752420 33 H 9.006924 9.962042 10.018094 9.125029 8.078434 34 H 5.034708 5.924443 5.771269 4.663893 3.474751 35 H 6.797646 8.063938 8.384044 7.524718 6.151404 36 H 2.939966 4.261353 5.278642 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312912 6.347466 42 H 11.860689 12.842012 12.663804 11.466463 10.364416 43 H 11.002195 12.151951 12.249963 11.210278 9.958388 44 H 7.010174 8.165089 8.485534 7.726580 6.498091 45 H 5.332083 6.430284 6.739186 6.041077 4.859702 46 H 6.416950 7.395895 7.258201 6.091581 4.864235 47 H 6.812178 7.961320 8.093343 7.110852 5.799146 48 H 7.819360 8.911868 8.890885 7.766396 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426506 6.208415 6.996521 7.068748 33 H 3.021516 3.488307 3.856531 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273011 9.075957 10.449131 11.099911 10.460574 38 H 9.977477 10.544063 11.929450 12.766768 12.311219 39 H 8.079426 8.103790 9.386958 10.526628 10.514708 40 H 5.843053 6.072508 7.416227 8.426718 8.268116 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954008 4.025621 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207380 3.967863 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709909 8.492799 5.178800 5.218629 37 H 9.080949 8.294856 9.184138 5.563694 6.814660 38 H 10.967057 9.010670 10.799592 6.946748 8.936825 39 H 9.377419 7.290296 9.403238 4.963151 8.061238 40 H 7.075580 6.407604 7.500524 2.706085 5.604045 41 H 3.371138 5.065886 4.067402 3.174849 4.530691 42 H 3.392059 7.756093 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302314 6.149650 2.621643 3.063677 47 H 4.435081 8.525006 6.747801 3.870364 2.518516 48 H 3.081859 7.766873 5.619704 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303557 4.963367 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735927 9.997385 7.251295 5.383616 42 H 11.086561 12.184448 13.837479 11.501702 9.447803 43 H 9.711803 11.111812 13.067870 11.482260 9.190508 44 H 5.969972 7.012806 8.966399 8.252769 6.073735 45 H 4.768272 5.425286 7.242657 6.626269 4.572219 46 H 5.815618 6.862956 8.427189 6.311190 3.969904 47 H 5.433516 7.013000 8.901682 7.516319 5.117764 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095054 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190807 4.589626 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950830151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406887170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000022 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2771 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2117 319. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000333 -0.000003137 -0.000001926 2 9 -0.000000502 -0.000001483 -0.000000903 3 9 0.000002273 0.000002944 0.000001403 4 8 0.000000664 0.000000830 0.000000376 5 7 -0.000002050 0.000000780 0.000001011 6 7 -0.000002382 0.000001484 0.000001522 7 7 -0.000002885 0.000002376 0.000002178 8 7 0.000000524 -0.000001046 -0.000000561 9 7 0.000000060 0.000001673 0.000001165 10 6 -0.000002764 0.000002248 0.000002169 11 6 -0.000002490 0.000001104 0.000001320 12 6 -0.000001384 -0.000000256 0.000000108 13 6 0.000000104 -0.000000114 -0.000000114 14 6 0.000000902 -0.000001214 -0.000001139 15 6 0.000002357 -0.000001090 -0.000001303 16 6 0.000000336 -0.000001724 -0.000001184 17 6 -0.000000260 -0.000002772 -0.000001740 18 6 -0.000000089 -0.000001543 -0.000000930 19 6 -0.000000003 0.000001180 0.000000758 20 6 -0.000000069 -0.000000802 -0.000000620 21 6 -0.000000809 -0.000001308 -0.000000751 22 6 -0.000000915 -0.000000601 -0.000000219 23 6 0.000000080 0.000000427 0.000000347 24 6 0.000000765 0.000000966 0.000000380 25 6 0.000000649 0.000000364 0.000000016 26 6 0.000000644 0.000000250 0.000000014 27 6 0.000001215 0.000001447 0.000000696 28 6 0.000001544 0.000001856 0.000000855 29 6 0.000001272 0.000001112 0.000000444 30 6 0.000000503 0.000000003 -0.000000095 31 6 0.000000242 -0.000000416 -0.000000352 32 1 -0.000003073 0.000003099 0.000002772 33 1 -0.000002278 0.000000848 0.000001099 34 1 0.000000522 0.000000495 0.000000131 35 1 0.000000399 -0.000001965 -0.000001386 36 1 -0.000000768 -0.000003365 -0.000002118 37 1 -0.000001393 -0.000002218 -0.000001097 38 1 -0.000001383 -0.000001031 -0.000000323 39 1 0.000001378 0.000001841 0.000000883 40 1 0.000001350 0.000000649 0.000000145 41 1 0.000001534 0.000002040 0.000000971 42 1 0.000001502 0.000001472 0.000000605 43 1 0.000000233 -0.000000597 -0.000000454 44 1 -0.000001863 -0.000001039 -0.000000178 45 1 -0.000001755 -0.000000698 -0.000000034 46 1 0.000002845 -0.000000354 -0.000000873 47 1 0.000002833 -0.000001884 -0.000001891 48 1 0.000002720 -0.000000833 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003365 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000039 Search for a local minimum. Step number 258 out of a maximum of 270 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 258 DE= 5.50D-11 DEPred=-7.76D-12 R=-7.09D+00 Trust test=-7.09D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.43853262D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 -0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 -0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10927 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 0.00000 0.00000 -0.00000 -0.00000 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47101 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 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-1.06305 D48 -0.03596 -0.00000 0.00000 0.00000 0.00000 -0.03596 D49 -3.13775 -0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00000 0.00000 2.03922 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00000 0.00000 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33853 0.00000 0.00000 0.00000 0.00000 2.33853 D64 -0.80428 0.00000 0.00000 0.00000 0.00000 -0.80428 D65 -1.81029 0.00000 0.00000 0.00000 0.00000 -1.81029 D66 1.33008 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-0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.114390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794853 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394540 4.499217 5 7 0 1.085113 11.153080 5.099839 6 7 0 2.101565 10.866823 5.939412 7 7 0 2.715611 12.471321 4.466377 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051865 11.684259 5.520920 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145203 10.402454 5.142133 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444434 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089403 6.421201 10.051807 22 6 0 0.857891 5.858326 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253851 5.357338 8.966504 25 6 0 1.297099 5.919475 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343969 9.807268 0.734074 29 6 0 0.385399 10.606019 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021026 11.717450 5.999916 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739550 7.102789 8.976852 37 1 0 -0.985812 6.855592 10.483150 38 1 0 0.698104 5.838305 11.965387 39 1 0 3.166916 4.942181 8.552161 40 1 0 1.457199 5.942104 7.062409 41 1 0 1.969911 8.712418 2.474864 42 1 0 0.533513 10.963856 -0.886771 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972771 11.058205 4.869081 45 1 0 -0.281767 10.076403 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489646 3.598494 48 1 0 -1.344990 7.410125 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889054 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411580 3.866806 5.493766 2.823403 0.000000 6 N 5.907173 5.167367 6.061644 3.048718 1.349074 7 N 7.601611 5.285949 5.338776 4.404488 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189295 5.813296 5.928080 3.984776 2.080283 11 C 6.561153 3.982411 5.028210 3.741041 1.345160 12 C 4.052708 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804663 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868543 18 C 2.542001 6.308370 8.758312 4.030754 5.284959 19 C 8.184974 11.505576 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701046 8.665379 10.768243 6.001733 6.949255 22 C 6.075625 9.886391 11.546421 6.880408 7.851010 23 C 6.760274 10.151404 11.120801 6.682556 7.904205 24 C 6.290455 9.249929 9.830219 5.534747 7.064536 25 C 4.973135 7.935799 8.914515 4.405273 6.053733 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629769 32 H 7.980752 6.887601 6.546457 4.704042 3.122217 33 H 6.737328 3.365109 4.828211 4.230248 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857637 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787056 37 H 4.427397 8.674029 11.298864 6.505030 7.192855 38 H 6.777672 10.747573 12.586824 7.899431 8.690935 39 H 7.115921 9.693856 9.668465 5.729887 7.404573 40 H 4.910862 7.321494 7.922387 3.570882 5.580717 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113810 2.312376 6.121514 3.364315 2.072954 45 H 3.469330 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600252 5.139530 47 H 3.519094 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132918 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270289 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157552 10.329337 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980253 7.992145 2.304925 7.760410 7.300749 18 C 5.189657 7.306776 1.376115 6.856586 6.492206 19 C 8.133338 10.263324 6.471872 1.163200 8.976755 20 C 5.554460 7.784806 2.454832 5.389838 6.772982 21 C 6.440162 8.698797 3.724343 4.831487 7.622092 22 C 7.152805 9.406114 4.867707 3.508833 8.222316 23 C 7.085741 9.284322 5.075384 2.592364 8.052063 24 C 6.288156 8.430487 4.238761 3.509921 7.248366 25 C 5.472109 7.641830 2.858099 4.832865 6.568508 26 C 3.967343 4.235141 4.396091 11.257937 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602550 28 C 5.365832 4.786300 6.515091 12.719897 5.417924 29 C 6.066673 5.267329 7.187959 13.816414 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857162 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316528 9.512195 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967925 1.880403 8.087029 4.335209 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843273 8.883934 3.348751 7.721525 8.153148 37 H 6.802016 9.024328 4.065725 5.637402 8.015148 38 H 7.972958 10.212853 5.828342 3.488893 9.013686 39 H 6.562226 8.578185 4.881148 3.491350 7.393056 40 H 5.092071 7.138183 2.510729 5.649224 6.155607 41 H 4.081897 4.318743 4.905996 10.595726 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939032 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843781 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952776 2.505893 1.501818 2.481154 17 C 7.159681 4.731836 4.781987 3.914749 4.692566 18 C 6.611854 4.330140 4.227557 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230020 20 C 7.309189 5.297184 5.226718 4.916640 5.465132 21 C 8.284084 6.321265 6.463232 6.130109 6.765053 22 C 9.153073 7.397258 7.524137 7.324430 7.873302 23 C 9.153329 7.595891 7.556899 7.515573 7.904609 24 C 8.280368 6.770116 6.534338 6.570256 6.832691 25 C 7.315895 5.579831 5.285408 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211041 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344884 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078764 5.685376 5.840863 4.953358 5.698309 37 H 8.525774 6.466322 6.754316 6.299346 7.053581 38 H 9.985308 8.252238 8.484248 8.258640 8.859305 39 H 8.535053 7.239683 6.881944 7.045992 7.166443 40 H 6.780939 5.113695 4.579135 4.582306 4.737388 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732448 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518811 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697227 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574302 11.409050 7.713494 32 H 6.746702 7.906520 7.008224 8.765023 7.076468 33 H 5.678326 7.567052 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941901 37 H 4.824574 2.747122 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830652 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869164 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533561 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969648 9.001903 8.952580 7.852902 6.652477 27 C 8.630684 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909604 10.633865 9.402269 8.360063 29 C 10.782027 11.775746 11.626900 10.449280 9.323765 30 C 10.267616 11.364508 11.379548 10.294631 9.076256 31 C 8.911627 10.035005 10.112537 9.078761 7.825611 32 H 7.833498 8.262562 7.985594 7.237027 6.752394 33 H 9.006948 9.962065 10.018098 9.125012 8.078415 34 H 5.034720 5.924454 5.771273 4.663888 3.474743 35 H 6.797651 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957412 8.575011 7.312905 6.347456 42 H 11.860701 12.842023 12.663808 11.466457 10.364408 43 H 11.002208 12.151963 12.249967 11.210272 9.958381 44 H 7.010192 8.165105 8.485536 7.726568 6.498077 45 H 5.332104 6.430302 6.739189 6.041064 4.859685 46 H 6.416948 7.395893 7.258203 6.091587 4.864241 47 H 6.812167 7.961311 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426513 6.208423 6.996528 7.068753 33 H 3.021511 3.488302 3.856527 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197711 37 H 8.273031 9.075976 10.449151 11.099931 10.460595 38 H 9.977494 10.544080 11.929468 12.766786 12.311237 39 H 8.079412 8.103775 9.386943 10.526613 10.514695 40 H 5.843034 6.072488 7.416208 8.426700 8.268100 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749544 5.680970 6.004334 5.435866 48 H 2.665377 3.207376 3.967858 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723514 3.483237 0.000000 36 H 7.827505 8.709915 8.492806 5.178802 5.218628 37 H 9.080970 8.294906 9.184181 5.563713 6.814668 38 H 10.967074 9.010715 10.799626 6.946763 8.936831 39 H 9.377406 7.290248 9.403206 4.963138 8.061234 40 H 7.075564 6.407552 7.500485 2.706062 5.604040 41 H 3.371138 5.065893 4.067397 3.174848 4.530689 42 H 3.392059 7.756101 4.611530 6.933902 6.070354 43 H 2.137623 7.874465 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325002 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303565 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735946 9.997402 7.251279 5.383594 42 H 11.086561 12.184469 13.837497 11.501688 9.447785 43 H 9.711804 11.111833 13.067888 11.482247 9.190492 44 H 5.969976 7.012838 8.966423 8.252748 6.073708 45 H 4.768279 5.425322 7.242684 6.626245 4.572186 46 H 5.815617 6.862952 8.427186 6.311198 3.969916 47 H 5.433509 7.012984 8.901669 7.516329 5.117780 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504921 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947710349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403767525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000022 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3570 1026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000155 -0.000003167 -0.000002082 2 9 -0.000000444 -0.000001540 -0.000000860 3 9 0.000002243 0.000002960 0.000001413 4 8 0.000000667 0.000000806 0.000000397 5 7 -0.000002134 0.000000700 0.000000921 6 7 -0.000002243 0.000001395 0.000001464 7 7 -0.000002856 0.000002181 0.000002154 8 7 0.000000364 -0.000000891 -0.000000867 9 7 -0.000000055 0.000001761 0.000001060 10 6 -0.000002803 0.000002456 0.000002227 11 6 -0.000002334 0.000001352 0.000001432 12 6 -0.000001516 -0.000000445 0.000000101 13 6 0.000000207 -0.000000099 -0.000000107 14 6 0.000000713 -0.000001327 -0.000000936 15 6 0.000002425 -0.000001063 -0.000001238 16 6 0.000000392 -0.000001642 -0.000001209 17 6 -0.000000538 -0.000002711 -0.000001676 18 6 0.000000030 -0.000001532 -0.000001044 19 6 0.000000173 0.000001044 0.000000909 20 6 0.000000003 -0.000000885 -0.000000486 21 6 -0.000000796 -0.000001293 -0.000000645 22 6 -0.000000776 -0.000000648 -0.000000233 23 6 -0.000000131 0.000000557 0.000000255 24 6 0.000000749 0.000000953 0.000000386 25 6 0.000000782 0.000000246 0.000000013 26 6 0.000000491 0.000000358 0.000000121 27 6 0.000001304 0.000001459 0.000000622 28 6 0.000001610 0.000001837 0.000000832 29 6 0.000001208 0.000001150 0.000000461 30 6 0.000000572 -0.000000020 -0.000000168 31 6 0.000000194 -0.000000382 -0.000000276 32 1 -0.000003104 0.000003100 0.000002748 33 1 -0.000002330 0.000000818 0.000001079 34 1 0.000000605 0.000000459 0.000000226 35 1 0.000000380 -0.000001977 -0.000001386 36 1 -0.000000771 -0.000003420 -0.000001994 37 1 -0.000001427 -0.000002143 -0.000001092 38 1 -0.000001366 -0.000001000 -0.000000330 39 1 0.000001351 0.000001814 0.000000895 40 1 0.000001319 0.000000647 0.000000096 41 1 0.000001548 0.000002029 0.000000974 42 1 0.000001502 0.000001468 0.000000619 43 1 0.000000246 -0.000000609 -0.000000452 44 1 -0.000001879 -0.000000998 -0.000000273 45 1 -0.000001765 -0.000000674 -0.000000034 46 1 0.000002786 -0.000000352 -0.000000906 47 1 0.000002837 -0.000001891 -0.000001915 48 1 0.000002720 -0.000000840 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000036 Search for a local minimum. Step number 259 out of a maximum of 270 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 259 DE= -2.36D-11 DEPred=-7.11D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.27639194D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.810305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980905 6.702271 2 9 0 -2.021074 10.794846 2.824869 3 9 0 2.456006 9.486256 0.047738 4 8 0 1.048789 8.394538 4.499218 5 7 0 1.085108 11.153078 5.099841 6 7 0 2.101562 10.866820 5.939412 7 7 0 2.715602 12.471327 4.466385 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815388 4.272244 11.916708 10 6 0 3.051859 11.684262 5.520924 11 6 0 1.469569 12.101883 4.227251 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085433 9.167043 4.200851 14 6 0 -1.387756 8.319432 4.369444 15 6 0 -1.374614 7.097052 3.444430 16 6 0 -1.518757 7.871973 5.797056 17 6 0 -2.201514 7.295687 8.059296 18 6 0 -0.887685 7.036532 7.763087 19 6 0 3.017361 4.743806 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089388 6.421230 10.051808 22 6 0 0.857905 5.858354 10.892275 23 6 0 2.035993 5.322359 10.351025 24 6 0 2.253838 5.357310 8.966499 25 6 0 1.297085 5.919446 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807277 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717452 5.999920 33 1 0 0.817808 12.487735 3.456415 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243732 8.952910 4.122440 36 1 0 -2.739547 7.102790 8.976852 37 1 0 -0.985786 6.855644 10.483152 38 1 0 0.698131 5.838357 11.965390 39 1 0 3.166892 4.942130 8.552154 40 1 0 1.457174 5.942055 7.062402 41 1 0 1.969916 8.712425 2.474868 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539960 11.550722 0.427232 44 1 0 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6.298880 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892481 9.066154 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665366 10.768232 6.001721 6.949230 22 C 6.075626 9.886380 11.546410 6.880396 7.850988 23 C 6.760273 10.151400 11.120799 6.682552 7.904201 24 C 6.290453 9.249934 9.830227 5.534754 7.064552 25 C 4.973133 7.935804 8.914524 4.405282 6.053752 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574695 28 C 7.601943 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636488 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980748 6.887600 6.546448 4.704043 3.122217 33 H 6.737322 3.365111 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787049 37 H 4.427398 8.674008 11.298845 6.505010 7.192813 38 H 6.777673 10.747557 12.586807 7.899415 8.690902 39 H 7.115919 9.693867 9.668481 5.729902 7.404604 40 H 4.910859 7.321507 7.922407 3.570905 5.580756 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113806 2.312375 6.121509 3.364315 2.072953 45 H 3.469323 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539692 2.600253 5.139531 47 H 3.519100 4.381246 6.627525 3.931325 5.937970 48 H 4.645657 3.477942 4.927411 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063868 11.132915 7.617551 0.000000 10 C 1.321517 1.358158 5.693468 9.819727 0.000000 11 C 2.203699 1.321466 5.613856 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157551 10.329335 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980247 7.992139 2.304926 7.760409 7.300743 18 C 5.189652 7.306772 1.376115 6.856585 6.492202 19 C 8.133335 10.263322 6.471872 1.163200 8.976753 20 C 5.554455 7.784803 2.454832 5.389838 6.772979 21 C 6.440134 8.698770 3.724341 4.831487 7.622063 22 C 7.152780 9.406089 4.867705 3.508834 8.222289 23 C 7.085737 9.284320 5.075383 2.592365 8.052060 24 C 6.288175 8.430510 4.238762 3.509920 7.248389 25 C 5.472131 7.641854 2.858101 4.832864 6.568533 26 C 3.967340 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410077 4.602545 28 C 5.365824 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187958 13.816410 6.113392 30 C 5.836931 5.245076 6.664132 13.699680 6.073656 31 C 4.857159 4.749571 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316528 9.512192 1.081578 33 H 3.231201 2.149868 6.099335 12.167840 3.146228 34 H 3.226169 4.967928 1.880402 8.087025 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883927 3.348751 7.721523 8.153141 37 H 6.801971 9.024281 4.065719 5.637403 8.015100 38 H 7.972921 10.212813 5.828339 3.488893 9.013644 39 H 6.562263 8.578227 4.881151 3.491349 7.393100 40 H 5.092117 7.138231 2.510734 5.649224 6.155657 41 H 4.081889 4.318743 4.905997 10.595722 4.390999 42 H 7.004633 5.974123 8.264396 14.814770 6.922390 43 H 6.641727 5.939030 7.426099 14.617252 6.859179 44 H 3.260949 3.970291 4.054736 10.892419 4.124868 45 H 2.521963 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843786 2.960709 9.583033 6.568127 47 H 6.614493 7.835277 3.473845 10.542459 7.681383 48 H 6.030952 6.810604 4.158687 11.273440 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264085 8.881977 8.853047 8.890328 9.230018 20 C 7.309185 5.297180 5.226715 4.916640 5.465132 21 C 8.284059 6.321245 6.463219 6.130105 6.765056 22 C 9.153050 7.397241 7.524126 7.324427 7.873304 23 C 9.153326 7.595888 7.556896 7.515571 7.904608 24 C 8.280387 6.770128 6.534344 6.570258 6.832687 25 C 7.315916 5.579845 5.285416 5.210334 5.525035 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631873 3.688792 28 C 4.181297 4.690718 3.804158 4.784550 4.699155 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562088 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803424 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525730 6.466289 6.754295 6.299339 7.053585 38 H 9.985273 8.252212 8.484232 8.258635 8.859308 39 H 8.535089 7.239705 6.881958 7.045995 7.166436 40 H 6.780981 5.113725 4.579154 4.582310 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382007 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209302 2.770959 2.165992 1.092338 47 H 6.773339 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971971 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942720 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312500 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976719 8.525325 12.815133 9.497480 30 C 5.864280 8.200381 7.933933 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746702 7.906514 7.008221 8.765020 7.076465 33 H 5.678326 7.567045 7.153442 11.179731 8.001357 34 H 2.419864 4.139244 3.115770 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081018 2.215177 6.611473 2.941899 37 H 4.824570 2.747128 2.727837 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026427 2.680896 4.594088 2.152631 41 H 4.890208 7.112933 6.240173 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638179 13.544643 9.826012 44 H 3.363225 5.083679 4.955435 9.800542 6.064513 45 H 2.555789 3.869157 3.483053 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520714 5.052545 47 H 2.703543 4.533568 4.422012 9.434064 5.597927 48 H 3.435154 5.727332 5.397952 10.191624 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969635 9.001892 8.952576 7.852908 6.652485 27 C 8.630672 9.525105 9.274489 8.063500 6.994395 28 C 10.016982 10.909593 10.633863 9.402276 8.360071 29 C 10.782016 11.775734 11.626897 10.449287 9.323772 30 C 10.267604 11.364496 11.379544 10.294637 9.076263 31 C 8.911614 10.034994 10.112533 9.078766 7.825618 32 H 7.833468 8.262534 7.985591 7.237053 6.752421 33 H 9.006924 9.962043 10.018095 9.125029 8.078434 34 H 5.034708 5.924443 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289924 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179262 8.957401 8.575008 7.312912 6.347466 42 H 11.860689 12.842012 12.663805 11.466463 10.364416 43 H 11.002195 12.151952 12.249963 11.210278 9.958388 44 H 7.010175 8.165089 8.485534 7.726580 6.498090 45 H 5.332083 6.430285 6.739187 6.041077 4.859702 46 H 6.416950 7.395894 7.258200 6.091580 4.864234 47 H 6.812177 7.961320 8.093342 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208415 6.996522 7.068749 33 H 3.021515 3.488307 3.856530 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588156 10.018416 9.197709 37 H 8.273011 9.075957 10.449132 11.099911 10.460574 38 H 9.977477 10.544064 11.929451 12.766769 12.311220 39 H 8.079426 8.103790 9.386958 10.526628 10.514708 40 H 5.843053 6.072508 7.416227 8.426718 8.268116 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787802 5.493336 5.259850 47 H 4.009940 4.749548 5.680974 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285573 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709908 8.492798 5.178799 5.218629 37 H 9.080949 8.294857 9.184139 5.563695 6.814661 38 H 10.967057 9.010671 10.799593 6.946749 8.936826 39 H 9.377419 7.290297 9.403238 4.963151 8.061238 40 H 7.075580 6.407604 7.500523 2.706085 5.604045 41 H 3.371138 5.065887 4.067402 3.174849 4.530691 42 H 3.392059 7.756093 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621643 3.063677 47 H 4.435081 8.525006 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619704 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325016 0.000000 38 H 4.727344 2.463225 0.000000 39 H 6.303558 4.963368 4.306760 0.000000 40 H 4.756563 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735927 9.997386 7.251295 5.383616 42 H 11.086561 12.184449 13.837479 11.501702 9.447803 43 H 9.711802 11.111812 13.067871 11.482260 9.190507 44 H 5.969971 7.012807 8.966400 8.252769 6.073735 45 H 4.768272 5.425286 7.242658 6.626269 4.572218 46 H 5.815618 6.862956 8.427189 6.311189 3.969903 47 H 5.433516 7.012999 8.901681 7.516319 5.117764 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950425 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524348 6.457599 6.095055 4.759627 4.398000 47 H 4.917466 6.927969 6.017024 4.916231 4.842946 48 H 3.562379 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950572323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406629340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000021 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3570 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000329 -0.000003133 -0.000001949 2 9 -0.000000497 -0.000001486 -0.000000905 3 9 0.000002273 0.000002943 0.000001402 4 8 0.000000659 0.000000833 0.000000376 5 7 -0.000002045 0.000000767 0.000001016 6 7 -0.000002375 0.000001484 0.000001519 7 7 -0.000002879 0.000002371 0.000002175 8 7 0.000000477 -0.000001019 -0.000000604 9 7 0.000000058 0.000001674 0.000001165 10 6 -0.000002774 0.000002249 0.000002175 11 6 -0.000002487 0.000001123 0.000001320 12 6 -0.000001388 -0.000000266 0.000000114 13 6 0.000000100 -0.000000118 -0.000000108 14 6 0.000000885 -0.000001222 -0.000001112 15 6 0.000002361 -0.000001092 -0.000001298 16 6 0.000000380 -0.000001735 -0.000001173 17 6 -0.000000291 -0.000002770 -0.000001723 18 6 -0.000000055 -0.000001538 -0.000000972 19 6 -0.000000088 0.000001230 0.000000682 20 6 -0.000000061 -0.000000809 -0.000000612 21 6 -0.000000784 -0.000001324 -0.000000720 22 6 -0.000000825 -0.000000644 -0.000000241 23 6 0.000000067 0.000000436 0.000000344 24 6 0.000000760 0.000000958 0.000000473 25 6 0.000000678 0.000000346 0.000000031 26 6 0.000000631 0.000000260 0.000000024 27 6 0.000001219 0.000001446 0.000000696 28 6 0.000001549 0.000001860 0.000000841 29 6 0.000001261 0.000001116 0.000000450 30 6 0.000000509 -0.000000002 -0.000000095 31 6 0.000000243 -0.000000410 -0.000000356 32 1 -0.000003075 0.000003099 0.000002771 33 1 -0.000002282 0.000000847 0.000001096 34 1 0.000000526 0.000000497 0.000000131 35 1 0.000000403 -0.000001969 -0.000001385 36 1 -0.000000781 -0.000003371 -0.000002093 37 1 -0.000001408 -0.000002209 -0.000001093 38 1 -0.000001383 -0.000001028 -0.000000344 39 1 0.000001361 0.000001848 0.000000887 40 1 0.000001348 0.000000650 0.000000137 41 1 0.000001538 0.000002036 0.000000974 42 1 0.000001503 0.000001471 0.000000606 43 1 0.000000237 -0.000000600 -0.000000452 44 1 -0.000001859 -0.000001038 -0.000000182 45 1 -0.000001753 -0.000000692 -0.000000041 46 1 0.000002839 -0.000000352 -0.000000877 47 1 0.000002835 -0.000001884 -0.000001894 48 1 0.000002720 -0.000000834 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000034 Search for a local minimum. Step number 260 out of a maximum of 270 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 260 DE= -1.82D-12 DEPred=-6.81D-12 R= 2.67D-01 Trust test= 2.67D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.04136496D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001553 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.239983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272242 11.916710 10 6 0 3.051865 11.684259 5.520920 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145203 10.402454 5.142133 13 6 0 -0.085432 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374617 7.097057 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089402 6.421203 10.051807 22 6 0 0.857891 5.858327 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385399 10.606020 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021025 11.717450 5.999917 33 1 0 0.817817 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102790 8.976852 37 1 0 -0.985811 6.855595 10.483150 38 1 0 0.698106 5.838308 11.965387 39 1 0 3.166915 4.942179 8.552161 40 1 0 1.457198 5.942102 7.062409 41 1 0 1.969911 8.712419 2.474864 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972771 11.058205 4.869081 45 1 0 -0.281767 10.076403 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270154 6.489645 3.598494 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167367 6.061644 3.048718 1.349074 7 N 7.601610 5.285949 5.338776 4.404488 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189295 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741041 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758312 4.030754 5.284958 19 C 8.184974 11.505577 12.144593 7.892484 9.066158 20 C 3.980358 7.582254 9.429883 4.688938 5.977464 21 C 4.701046 8.665378 10.768243 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151403 11.120801 6.682556 7.904205 24 C 6.290455 9.249930 9.830220 5.534748 7.064537 25 C 4.973135 7.935799 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980752 6.887601 6.546457 4.704042 3.122217 33 H 6.737328 3.365109 4.828211 4.230248 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674028 11.298863 6.505029 7.192853 38 H 6.777672 10.747572 12.586823 7.899430 8.690933 39 H 7.115921 9.693857 9.668466 5.729888 7.404574 40 H 4.910862 7.321494 7.922388 3.570883 5.580719 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063872 11.132918 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819730 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270289 4.339882 2.937316 9.935290 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492206 19 C 8.133338 10.263324 6.471872 1.163200 8.976755 20 C 5.554459 7.784806 2.454832 5.389839 6.772982 21 C 6.440161 8.698796 3.724343 4.831487 7.622090 22 C 7.152804 9.406113 4.867707 3.508834 8.222315 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288157 8.430488 4.238761 3.509921 7.248367 25 C 5.472110 7.641831 2.858099 4.832865 6.568509 26 C 3.967343 4.235141 4.396091 11.257937 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602550 28 C 5.365832 4.786300 6.515091 12.719897 5.417923 29 C 6.066673 5.267329 7.187959 13.816414 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857162 4.749571 5.331944 12.486023 5.343219 32 H 2.100370 2.150389 6.316528 9.512195 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967925 1.880403 8.087029 4.335209 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883934 3.348751 7.721525 8.153147 37 H 6.802014 9.024326 4.065724 5.637402 8.015145 38 H 7.972957 10.212852 5.828342 3.488893 9.013684 39 H 6.562228 8.578187 4.881148 3.491350 7.393058 40 H 5.092073 7.138185 2.510730 5.649224 6.155609 41 H 4.081897 4.318743 4.905996 10.595726 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939032 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843781 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611854 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309189 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321264 6.463231 6.130109 6.765053 22 C 9.153072 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595891 7.556899 7.515573 7.904609 24 C 8.280369 6.770117 6.534338 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784548 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211041 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520936 4.803421 5.819473 34 H 4.344884 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525772 6.466321 6.754315 6.299346 7.053581 38 H 9.985307 8.252237 8.484247 8.258640 8.859305 39 H 8.535055 7.239685 6.881945 7.045992 7.166442 40 H 6.780941 5.113697 4.579136 4.582306 4.737388 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732448 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645335 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746702 7.906519 7.008224 8.765023 7.076467 33 H 5.678326 7.567051 7.153446 11.179734 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941900 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830652 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869163 3.483058 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909603 10.633865 9.402270 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833496 8.262560 7.985594 7.237029 6.752395 33 H 9.006947 9.962064 10.018098 9.125013 8.078416 34 H 5.034720 5.924453 5.771273 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575011 7.312905 6.347457 42 H 11.860700 12.842023 12.663808 11.466457 10.364409 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859686 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426512 6.208423 6.996528 7.068753 33 H 3.021511 3.488302 3.856527 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099931 10.460594 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386944 10.526614 10.514696 40 H 5.843035 6.072489 7.416209 8.426701 8.268101 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483237 0.000000 36 H 7.827505 8.709914 8.492806 5.178801 5.218628 37 H 9.080969 8.294904 9.184179 5.563712 6.814668 38 H 10.967073 9.010713 10.799625 6.946763 8.936831 39 H 9.377407 7.290251 9.403207 4.963139 8.061234 40 H 7.075565 6.407554 7.500487 2.706063 5.604040 41 H 3.371138 5.065893 4.067396 3.174848 4.530689 42 H 3.392059 7.756101 4.611530 6.933902 6.070354 43 H 2.137623 7.874465 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149643 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325003 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303564 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735945 9.997401 7.251280 5.383595 42 H 11.086561 12.184468 13.837496 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966422 8.252749 6.073710 45 H 4.768278 5.425321 7.242683 6.626246 4.572188 46 H 5.815617 6.862952 8.427186 6.311198 3.969915 47 H 5.433509 7.012985 8.901669 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947789983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403847151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2555 2509. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 926. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 -0.000003176 -0.000002074 2 9 -0.000000445 -0.000001539 -0.000000860 3 9 0.000002239 0.000002961 0.000001416 4 8 0.000000670 0.000000804 0.000000392 5 7 -0.000002144 0.000000703 0.000000912 6 7 -0.000002237 0.000001390 0.000001477 7 7 -0.000002871 0.000002175 0.000002165 8 7 0.000000403 -0.000000897 -0.000000880 9 7 -0.000000003 0.000001730 0.000001105 10 6 -0.000002798 0.000002465 0.000002211 11 6 -0.000002317 0.000001356 0.000001427 12 6 -0.000001520 -0.000000440 0.000000099 13 6 0.000000211 -0.000000101 -0.000000108 14 6 0.000000721 -0.000001327 -0.000000939 15 6 0.000002422 -0.000001063 -0.000001241 16 6 0.000000345 -0.000001625 -0.000001225 17 6 -0.000000551 -0.000002703 -0.000001685 18 6 -0.000000011 -0.000001534 -0.000001002 19 6 -0.000000082 0.000001196 0.000000685 20 6 0.000000007 -0.000000884 -0.000000494 21 6 -0.000000788 -0.000001303 -0.000000581 22 6 -0.000000637 -0.000000714 -0.000000284 23 6 -0.000000033 0.000000500 0.000000336 24 6 0.000000741 0.000000940 0.000000553 25 6 0.000000838 0.000000219 0.000000014 26 6 0.000000499 0.000000355 0.000000114 27 6 0.000001305 0.000001459 0.000000620 28 6 0.000001611 0.000001833 0.000000836 29 6 0.000001213 0.000001148 0.000000459 30 6 0.000000570 -0.000000018 -0.000000170 31 6 0.000000188 -0.000000382 -0.000000272 32 1 -0.000003106 0.000003098 0.000002748 33 1 -0.000002328 0.000000814 0.000001081 34 1 0.000000602 0.000000458 0.000000229 35 1 0.000000382 -0.000001975 -0.000001386 36 1 -0.000000763 -0.000003418 -0.000002004 37 1 -0.000001438 -0.000002139 -0.000001100 38 1 -0.000001385 -0.000000990 -0.000000364 39 1 0.000001319 0.000001834 0.000000883 40 1 0.000001312 0.000000654 0.000000079 41 1 0.000001545 0.000002031 0.000000973 42 1 0.000001502 0.000001468 0.000000619 43 1 0.000000244 -0.000000608 -0.000000452 44 1 -0.000001880 -0.000000998 -0.000000272 45 1 -0.000001766 -0.000000676 -0.000000027 46 1 0.000002790 -0.000000353 -0.000000904 47 1 0.000002837 -0.000001890 -0.000001913 48 1 0.000002720 -0.000000840 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001416 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 0.000000036 Search for a local minimum. Step number 261 out of a maximum of 270 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 261 DE= -9.09D-12 DEPred=-6.24D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.03536750D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001472 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93009 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 0.00000 0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 -0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 -0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 -0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05279 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53274 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47101 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66867 0.00000 0.00000 0.00001 0.00001 -0.66866 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 -3.13823 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3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.687722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980906 6.702271 2 9 0 -2.021074 10.794846 2.824869 3 9 0 2.456005 9.486255 0.047738 4 8 0 1.048789 8.394538 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866821 5.939412 7 7 0 2.715602 12.471327 4.466385 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815388 4.272243 11.916708 10 6 0 3.051859 11.684262 5.520923 11 6 0 1.469569 12.101883 4.227250 12 6 0 -0.145207 10.402450 5.142133 13 6 0 -0.085433 9.167043 4.200851 14 6 0 -1.387756 8.319433 4.369444 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518757 7.871974 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421228 10.051808 22 6 0 0.857905 5.858353 10.892275 23 6 0 2.035993 5.322358 10.351025 24 6 0 2.253838 5.357311 8.966499 25 6 0 1.297086 5.919448 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328127 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385404 10.606026 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717453 5.999919 33 1 0 0.817808 12.487735 3.456415 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122440 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985787 6.855642 10.483152 38 1 0 0.698129 5.838354 11.965390 39 1 0 3.166893 4.942133 8.552154 40 1 0 1.457175 5.942057 7.062402 41 1 0 1.969916 8.712425 2.474868 42 1 0 0.533519 10.963865 -0.886766 43 1 0 -1.539960 11.550721 0.427232 44 1 0 -0.972775 11.058200 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494568 6.482806 3.647959 47 1 0 -2.270152 6.489641 3.598488 48 1 0 -1.344984 7.410120 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493761 2.823404 0.000000 6 N 5.907169 5.167367 6.061635 3.048716 1.349074 7 N 7.601605 5.285949 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344012 9 N 9.345494 12.620228 13.034811 8.925611 10.063299 10 C 7.189291 5.813296 5.928072 3.984778 2.080283 11 C 6.561147 3.982412 5.028209 3.741046 1.345160 12 C 4.052703 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744771 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868536 18 C 2.542001 6.308366 8.758312 4.030751 5.284954 19 C 8.184973 11.505573 12.144590 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665367 10.768233 6.001721 6.949232 22 C 6.075626 9.886380 11.546410 6.880397 7.850989 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249934 9.830227 5.534753 7.064552 25 C 4.973133 7.935804 8.914524 4.405282 6.053751 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636489 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980748 6.887600 6.546448 4.704043 3.122217 33 H 6.737322 3.365110 4.828214 4.230254 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451638 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674009 11.298846 6.505011 7.192816 38 H 6.777673 10.747558 12.586808 7.899416 8.690904 39 H 7.115919 9.693866 9.668480 5.729901 7.404603 40 H 4.910859 7.321506 7.922406 3.570904 5.580754 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113806 2.312375 6.121509 3.364315 2.072953 45 H 3.469323 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600253 5.139531 47 H 3.519100 4.381246 6.627525 3.931325 5.937970 48 H 4.645657 3.477942 4.927411 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063869 11.132916 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819728 0.000000 11 C 2.203699 1.321466 5.613856 11.222026 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958215 17 C 5.980248 7.992139 2.304926 7.760409 7.300743 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133336 10.263323 6.471871 1.163200 8.976754 20 C 5.554456 7.784803 2.454832 5.389838 6.772980 21 C 6.440136 8.698772 3.724341 4.831487 7.622065 22 C 7.152782 9.406091 4.867705 3.508833 8.222292 23 C 7.085738 9.284321 5.075383 2.592364 8.052061 24 C 6.288175 8.430509 4.238762 3.509920 7.248389 25 C 5.472130 7.641853 2.858101 4.832864 6.568532 26 C 3.967340 4.235142 4.396090 11.257933 4.550649 27 C 4.298805 4.257277 5.160078 11.410077 4.602545 28 C 5.365825 4.786297 6.515091 12.719893 5.417917 29 C 6.066666 5.267326 7.187958 13.816410 6.113392 30 C 5.836932 5.245076 6.664132 13.699680 6.073656 31 C 4.857159 4.749571 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316529 9.512193 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967928 1.880402 8.087024 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883927 3.348751 7.721523 8.153141 37 H 6.801974 9.024284 4.065720 5.637403 8.015103 38 H 7.972924 10.212816 5.828339 3.488893 9.013647 39 H 6.562262 8.578226 4.881150 3.491349 7.393099 40 H 5.092115 7.138229 2.510734 5.649224 6.155655 41 H 4.081890 4.318743 4.905997 10.595722 4.390999 42 H 7.004633 5.974123 8.264396 14.814769 6.922390 43 H 6.641727 5.939030 7.426099 14.617252 6.859179 44 H 3.260949 3.970292 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742489 9.135008 3.758381 46 H 5.586612 6.843785 2.960709 9.583033 6.568127 47 H 6.614493 7.835277 3.473845 10.542458 7.681383 48 H 6.030952 6.810604 4.158687 11.273440 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321447 1.554289 0.000000 14 C 4.742516 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890328 9.230017 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284060 6.321247 6.463220 6.130105 6.765056 22 C 9.153052 7.397243 7.524126 7.324427 7.873303 23 C 9.153327 7.595889 7.556896 7.515571 7.904607 24 C 8.280387 6.770128 6.534344 6.570258 6.832687 25 C 7.315916 5.579845 5.285416 5.210334 5.525035 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344888 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525733 6.466291 6.754296 6.299340 7.053585 38 H 9.985275 8.252214 8.484233 8.258635 8.859308 39 H 8.535088 7.239705 6.881957 7.045995 7.166436 40 H 6.780980 5.113724 4.579153 4.582310 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322070 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980588 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410414 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497480 30 C 5.864280 8.200381 7.933934 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409046 7.713491 32 H 6.746702 7.906514 7.008221 8.765022 7.076465 33 H 5.678326 7.567045 7.153442 11.179732 8.001357 34 H 2.419864 4.139244 3.115771 7.023861 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081018 2.215177 6.611472 2.941899 37 H 4.824570 2.747128 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638179 13.544643 9.826012 44 H 3.363225 5.083679 4.955435 9.800542 6.064514 45 H 2.555789 3.869157 3.483054 8.044730 4.413088 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533568 4.422012 9.434063 5.597926 48 H 3.435154 5.727332 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952576 7.852908 6.652485 27 C 8.630673 9.525106 9.274489 8.063500 6.994395 28 C 10.016982 10.909593 10.633863 9.402276 8.360071 29 C 10.782016 11.775735 11.626897 10.449286 9.323772 30 C 10.267605 11.364497 11.379544 10.294637 9.076263 31 C 8.911615 10.034995 10.112534 9.078766 7.825618 32 H 7.833470 8.262536 7.985593 7.237053 6.752420 33 H 9.006926 9.962045 10.018095 9.125029 8.078434 34 H 5.034709 5.924443 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179263 8.957402 8.575008 7.312912 6.347465 42 H 11.860689 12.842013 12.663805 11.466463 10.364416 43 H 11.002196 12.151952 12.249963 11.210278 9.958388 44 H 7.010176 8.165091 8.485535 7.726579 6.498090 45 H 5.332084 6.430286 6.739187 6.041077 4.859701 46 H 6.416950 7.395894 7.258200 6.091580 4.864234 47 H 6.812176 7.961319 8.093342 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208416 6.996522 7.068749 33 H 3.021515 3.488307 3.856530 3.849268 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273012 9.075958 10.449133 11.099912 10.460576 38 H 9.977478 10.544064 11.929452 12.766770 12.311221 39 H 8.079425 8.103789 9.386957 10.526627 10.514707 40 H 5.843052 6.072507 7.416226 8.426717 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684472 6.107763 5.412153 46 H 3.330320 3.686169 4.787801 5.493336 5.259849 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709909 8.492799 5.178799 5.218629 37 H 9.080950 8.294860 9.184142 5.563696 6.814661 38 H 10.967058 9.010674 10.799595 6.946749 8.936826 39 H 9.377418 7.290295 9.403237 4.963150 8.061238 40 H 7.075579 6.407602 7.500522 2.706084 5.604045 41 H 3.371138 5.065887 4.067401 3.174849 4.530690 42 H 3.392059 7.756094 4.611531 6.933903 6.070355 43 H 2.137623 7.874461 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621643 3.063677 47 H 4.435081 8.525006 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619704 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735928 9.997386 7.251294 5.383615 42 H 11.086560 12.184450 13.837480 11.501701 9.447802 43 H 9.711802 11.111814 13.067872 11.482259 9.190507 44 H 5.969971 7.012809 8.966401 8.252768 6.073734 45 H 4.768272 5.425288 7.242660 6.626268 4.572217 46 H 5.815619 6.862956 8.427188 6.311189 3.969903 47 H 5.433516 7.012999 8.901680 7.516318 5.117764 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773538 0.000000 46 H 3.524347 6.457598 6.095054 4.759627 4.398000 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950557812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406614835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000018 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3242 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3094 1477. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000003128 -0.000001962 2 9 -0.000000494 -0.000001488 -0.000000906 3 9 0.000002273 0.000002944 0.000001401 4 8 0.000000655 0.000000835 0.000000373 5 7 -0.000002029 0.000000758 0.000001019 6 7 -0.000002385 0.000001490 0.000001500 7 7 -0.000002864 0.000002376 0.000002167 8 7 0.000000455 -0.000001012 -0.000000600 9 7 0.000000044 0.000001684 0.000001151 10 6 -0.000002778 0.000002242 0.000002191 11 6 -0.000002503 0.000001121 0.000001333 12 6 -0.000001390 -0.000000273 0.000000117 13 6 0.000000106 -0.000000111 -0.000000110 14 6 0.000000876 -0.000001229 -0.000001102 15 6 0.000002366 -0.000001090 -0.000001294 16 6 0.000000406 -0.000001744 -0.000001151 17 6 -0.000000293 -0.000002771 -0.000001720 18 6 -0.000000026 -0.000001537 -0.000001005 19 6 0.000000012 0.000001169 0.000000771 20 6 -0.000000064 -0.000000809 -0.000000610 21 6 -0.000000804 -0.000001313 -0.000000733 22 6 -0.000000888 -0.000000612 -0.000000221 23 6 0.000000056 0.000000442 0.000000338 24 6 0.000000758 0.000000967 0.000000389 25 6 0.000000667 0.000000352 0.000000012 26 6 0.000000625 0.000000264 0.000000031 27 6 0.000001218 0.000001448 0.000000697 28 6 0.000001553 0.000001857 0.000000843 29 6 0.000001256 0.000001120 0.000000449 30 6 0.000000510 -0.000000003 -0.000000095 31 6 0.000000247 -0.000000411 -0.000000351 32 1 -0.000003071 0.000003101 0.000002770 33 1 -0.000002285 0.000000847 0.000001091 34 1 0.000000527 0.000000497 0.000000135 35 1 0.000000402 -0.000001970 -0.000001386 36 1 -0.000000784 -0.000003374 -0.000002083 37 1 -0.000001404 -0.000002209 -0.000001095 38 1 -0.000001384 -0.000001029 -0.000000327 39 1 0.000001373 0.000001842 0.000000884 40 1 0.000001346 0.000000650 0.000000148 41 1 0.000001539 0.000002036 0.000000973 42 1 0.000001503 0.000001471 0.000000606 43 1 0.000000238 -0.000000600 -0.000000453 44 1 -0.000001858 -0.000001037 -0.000000186 45 1 -0.000001752 -0.000000689 -0.000000046 46 1 0.000002833 -0.000000351 -0.000000878 47 1 0.000002834 -0.000001886 -0.000001896 48 1 0.000002719 -0.000000835 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000034 Search for a local minimum. Step number 262 out of a maximum of 270 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 262 DE= 4.27D-11 DEPred=-5.69D-12 R=-7.52D+00 Trust test=-7.52D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.89974295D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001467 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.591248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455997 9.486242 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475027 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051865 11.684259 5.520920 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374618 7.097057 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036534 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089402 6.421203 10.051807 22 6 0 0.857892 5.858327 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253851 5.357337 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028191 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385399 10.606020 0.126386 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021025 11.717450 5.999917 33 1 0 0.817818 12.487729 3.456406 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102790 8.976852 37 1 0 -0.985811 6.855595 10.483150 38 1 0 0.698106 5.838308 11.965387 39 1 0 3.166915 4.942179 8.552161 40 1 0 1.457198 5.942102 7.062409 41 1 0 1.969911 8.712419 2.474864 42 1 0 0.533514 10.963856 -0.886771 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972771 11.058205 4.869081 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482811 3.647960 47 1 0 -2.270155 6.489645 3.598493 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061644 3.048718 1.349074 7 N 7.601610 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741041 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744768 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758312 4.030754 5.284958 19 C 8.184974 11.505576 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701046 8.665378 10.768242 6.001733 6.949254 22 C 6.075625 9.886391 11.546420 6.880407 7.851009 23 C 6.760274 10.151403 11.120801 6.682555 7.904204 24 C 6.290455 9.249930 9.830220 5.534748 7.064537 25 C 4.973135 7.935799 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546458 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230247 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674028 11.298863 6.505029 7.192853 38 H 6.777672 10.747572 12.586823 7.899430 8.690933 39 H 7.115921 9.693857 9.668466 5.729888 7.404574 40 H 4.910862 7.321494 7.922388 3.570883 5.580718 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014946 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627519 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063871 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270289 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992145 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471872 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389838 6.772982 21 C 6.440160 8.698795 3.724343 4.831487 7.622090 22 C 7.152803 9.406112 4.867707 3.508833 8.222314 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288156 8.430488 4.238761 3.509921 7.248367 25 C 5.472109 7.641831 2.858099 4.832865 6.568509 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602550 28 C 5.365832 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267330 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857162 4.749571 5.331944 12.486022 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925758 6.120401 36 H 6.843272 8.883934 3.348751 7.721525 8.153147 37 H 6.802013 9.024325 4.065724 5.637402 8.015145 38 H 7.972956 10.212851 5.828342 3.488893 9.013683 39 H 6.562228 8.578186 4.881148 3.491350 7.393058 40 H 5.092073 7.138185 2.510730 5.649224 6.155609 41 H 4.081897 4.318743 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843780 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545572 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284083 6.321264 6.463231 6.130109 6.765053 22 C 9.153072 7.397258 7.524136 7.324430 7.873302 23 C 9.153329 7.595891 7.556899 7.515573 7.904609 24 C 8.280369 6.770117 6.534338 6.570257 6.832691 25 C 7.315896 5.579832 5.285409 5.210332 5.525039 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344883 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525771 6.466320 6.754315 6.299346 7.053581 38 H 9.985306 8.252236 8.484247 8.258640 8.859305 39 H 8.535055 7.239685 6.881945 7.045992 7.166442 40 H 6.780941 5.113697 4.579136 4.582306 4.737388 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732449 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746702 7.906519 7.008223 8.765022 7.076467 33 H 5.678326 7.567052 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941901 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001903 8.952579 7.852902 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016993 10.909603 10.633865 9.402270 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267616 11.364507 11.379548 10.294631 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833496 8.262559 7.985593 7.237028 6.752394 33 H 9.006947 9.962063 10.018097 9.125013 8.078416 34 H 5.034720 5.924453 5.771273 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179273 8.957411 8.575011 7.312905 6.347457 42 H 11.860700 12.842023 12.663808 11.466457 10.364409 43 H 11.002207 12.151963 12.249967 11.210273 9.958382 44 H 7.010192 8.165104 8.485537 7.726569 6.498078 45 H 5.332103 6.430301 6.739189 6.041065 4.859686 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812167 7.961311 8.093341 7.110857 5.799152 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208423 6.996529 7.068753 33 H 3.021510 3.488302 3.856526 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273030 9.075975 10.449150 11.099930 10.460594 38 H 9.977493 10.544079 11.929467 12.766785 12.311236 39 H 8.079413 8.103775 9.386944 10.526614 10.514696 40 H 5.843035 6.072489 7.416209 8.426701 8.268101 41 H 2.146980 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493330 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483237 0.000000 36 H 7.827505 8.709914 8.492806 5.178801 5.218628 37 H 9.080969 8.294903 9.184179 5.563712 6.814668 38 H 10.967073 9.010712 10.799624 6.946762 8.936831 39 H 9.377407 7.290250 9.403207 4.963139 8.061234 40 H 7.075565 6.407554 7.500486 2.706063 5.604040 41 H 3.371138 5.065893 4.067396 3.174848 4.530689 42 H 3.392059 7.756101 4.611529 6.933902 6.070354 43 H 2.137623 7.874465 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149642 2.621642 3.063677 47 H 4.435082 8.525005 6.747797 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325003 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303564 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997401 7.251280 5.383595 42 H 11.086561 12.184468 13.837496 11.501688 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190493 44 H 5.969975 7.012837 8.966422 8.252749 6.073710 45 H 4.768278 5.425320 7.242682 6.626246 4.572188 46 H 5.815617 6.862952 8.427186 6.311198 3.969915 47 H 5.433509 7.012985 8.901669 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947955646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404012811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000018 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2989 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2393 71. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000148 -0.000003179 -0.000002056 2 9 -0.000000450 -0.000001536 -0.000000858 3 9 0.000002239 0.000002961 0.000001416 4 8 0.000000668 0.000000801 0.000000389 5 7 -0.000002136 0.000000701 0.000000916 6 7 -0.000002247 0.000001391 0.000001473 7 7 -0.000002870 0.000002182 0.000002165 8 7 0.000000419 -0.000000919 -0.000000831 9 7 -0.000000044 0.000001754 0.000001070 10 6 -0.000002796 0.000002461 0.000002210 11 6 -0.000002325 0.000001349 0.000001427 12 6 -0.000001515 -0.000000430 0.000000101 13 6 0.000000218 -0.000000102 -0.000000109 14 6 0.000000732 -0.000001322 -0.000000964 15 6 0.000002422 -0.000001061 -0.000001244 16 6 0.000000340 -0.000001621 -0.000001233 17 6 -0.000000521 -0.000002711 -0.000001683 18 6 -0.000000020 -0.000001531 -0.000001000 19 6 0.000000149 0.000001060 0.000000888 20 6 -0.000000002 -0.000000883 -0.000000487 21 6 -0.000000798 -0.000001289 -0.000000652 22 6 -0.000000782 -0.000000648 -0.000000237 23 6 -0.000000113 0.000000546 0.000000265 24 6 0.000000756 0.000000952 0.000000394 25 6 0.000000774 0.000000251 0.000000016 26 6 0.000000501 0.000000354 0.000000110 27 6 0.000001303 0.000001460 0.000000619 28 6 0.000001610 0.000001832 0.000000839 29 6 0.000001216 0.000001148 0.000000459 30 6 0.000000568 -0.000000016 -0.000000170 31 6 0.000000192 -0.000000386 -0.000000275 32 1 -0.000003106 0.000003098 0.000002749 33 1 -0.000002327 0.000000815 0.000001081 34 1 0.000000598 0.000000459 0.000000228 35 1 0.000000377 -0.000001971 -0.000001387 36 1 -0.000000756 -0.000003414 -0.000002022 37 1 -0.000001420 -0.000002149 -0.000001095 38 1 -0.000001368 -0.000001002 -0.000000331 39 1 0.000001353 0.000001816 0.000000893 40 1 0.000001323 0.000000648 0.000000091 41 1 0.000001544 0.000002032 0.000000973 42 1 0.000001502 0.000001469 0.000000618 43 1 0.000000243 -0.000000607 -0.000000453 44 1 -0.000001882 -0.000000998 -0.000000272 45 1 -0.000001769 -0.000000678 -0.000000023 46 1 0.000002794 -0.000000354 -0.000000902 47 1 0.000002834 -0.000001890 -0.000001911 48 1 0.000002720 -0.000000838 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000032 Search for a local minimum. Step number 263 out of a maximum of 270 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 263 DE= -6.55D-11 DEPred=-5.59D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.75682038D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001431 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13057 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13147 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.281857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980906 6.702271 2 9 0 -2.021074 10.794846 2.824869 3 9 0 2.456005 9.486255 0.047737 4 8 0 1.048789 8.394538 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866821 5.939412 7 7 0 2.715602 12.471327 4.466384 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815388 4.272243 11.916708 10 6 0 3.051859 11.684262 5.520923 11 6 0 1.469569 12.101882 4.227250 12 6 0 -0.145207 10.402451 5.142132 13 6 0 -0.085433 9.167044 4.200851 14 6 0 -1.387756 8.319433 4.369444 15 6 0 -1.374614 7.097052 3.444431 16 6 0 -1.518757 7.871974 5.797056 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089389 6.421228 10.051808 22 6 0 0.857904 5.858352 10.892275 23 6 0 2.035993 5.322358 10.351025 24 6 0 2.253839 5.357312 8.966499 25 6 0 1.297086 5.919448 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385403 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717453 5.999919 33 1 0 0.817808 12.487734 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952910 4.122441 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985788 6.855641 10.483152 38 1 0 0.698129 5.838352 11.965390 39 1 0 3.166893 4.942134 8.552155 40 1 0 1.457176 5.942059 7.062402 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533519 10.963864 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972775 11.058201 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494568 6.482806 3.647959 47 1 0 -2.270152 6.489641 3.598488 48 1 0 -1.344984 7.410121 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493761 2.823404 0.000000 6 N 5.907169 5.167367 6.061636 3.048716 1.349074 7 N 7.601605 5.285949 5.338772 4.404492 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344012 9 N 9.345494 12.620228 13.034811 8.925612 10.063300 10 C 7.189291 5.813296 5.928073 3.984778 2.080283 11 C 6.561147 3.982412 5.028209 3.741046 1.345160 12 C 4.052703 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744771 3.804661 5.649731 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284954 19 C 8.184973 11.505573 12.144591 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665367 10.768233 6.001722 6.949232 22 C 6.075626 9.886381 11.546411 6.880397 7.850990 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249934 9.830227 5.534753 7.064552 25 C 4.973133 7.935804 8.914523 4.405282 6.053751 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636489 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980748 6.887600 6.546448 4.704043 3.122217 33 H 6.737322 3.365110 4.828214 4.230253 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787049 37 H 4.427398 8.674010 11.298847 6.505012 7.192817 38 H 6.777673 10.747558 12.586809 7.899416 8.690905 39 H 7.115919 9.693866 9.668480 5.729900 7.404602 40 H 4.910859 7.321506 7.922405 3.570903 5.580753 41 H 6.562428 4.515194 2.593464 2.246669 3.691905 42 H 8.885290 4.508963 2.598573 5.989638 6.014941 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113806 2.312375 6.121509 3.364315 2.072953 45 H 3.469323 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600253 5.139531 47 H 3.519100 4.381246 6.627524 3.931325 5.937970 48 H 4.645657 3.477942 4.927411 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063869 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819728 0.000000 11 C 2.203699 1.321466 5.613856 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935287 4.233389 14 C 4.596664 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830600 3.157550 10.329335 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980248 7.992139 2.304926 7.760409 7.300743 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133336 10.263323 6.471872 1.163200 8.976754 20 C 5.554456 7.784803 2.454832 5.389838 6.772980 21 C 6.440137 8.698772 3.724341 4.831487 7.622066 22 C 7.152782 9.406091 4.867705 3.508834 8.222292 23 C 7.085739 9.284321 5.075383 2.592364 8.052061 24 C 6.288175 8.430509 4.238762 3.509920 7.248388 25 C 5.472130 7.641853 2.858101 4.832864 6.568532 26 C 3.967340 4.235142 4.396090 11.257934 4.550649 27 C 4.298806 4.257277 5.160078 11.410078 4.602545 28 C 5.365825 4.786297 6.515091 12.719893 5.417918 29 C 6.066666 5.267326 7.187959 13.816410 6.113393 30 C 5.836932 5.245076 6.664132 13.699681 6.073656 31 C 4.857160 4.749571 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316528 9.512194 1.081578 33 H 3.231201 2.149868 6.099335 12.167841 3.146228 34 H 3.226169 4.967928 1.880402 8.087025 4.335210 35 H 5.083897 6.090365 3.317868 10.925758 6.120402 36 H 6.843267 8.883927 3.348751 7.721523 8.153141 37 H 6.801975 9.024285 4.065720 5.637403 8.015104 38 H 7.972924 10.212817 5.828339 3.488893 9.013648 39 H 6.562261 8.578225 4.881150 3.491349 7.393098 40 H 5.092114 7.138228 2.510734 5.649224 6.155654 41 H 4.081890 4.318743 4.905997 10.595722 4.391000 42 H 7.004633 5.974123 8.264396 14.814770 6.922391 43 H 6.641727 5.939030 7.426099 14.617252 6.859179 44 H 3.260949 3.970292 4.054736 10.892420 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843785 2.960709 9.583033 6.568126 47 H 6.614493 7.835276 3.473845 10.542458 7.681383 48 H 6.030952 6.810604 4.158687 11.273440 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562983 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952774 2.505892 1.501818 2.481155 17 C 7.159674 4.731830 4.781984 3.914749 4.692569 18 C 6.611850 4.330136 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890328 9.230018 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284061 6.321247 6.463220 6.130105 6.765055 22 C 9.153052 7.397243 7.524127 7.324427 7.873303 23 C 9.153327 7.595889 7.556897 7.515571 7.904607 24 C 8.280386 6.770128 6.534344 6.570258 6.832687 25 C 7.315915 5.579845 5.285416 5.210334 5.525035 26 C 3.187445 2.502641 1.520224 2.534739 3.002057 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497783 5.047837 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344887 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078756 5.685370 5.840861 4.953359 5.698313 37 H 8.525734 6.466291 6.754297 6.299340 7.053585 38 H 9.985276 8.252215 8.484233 8.258635 8.859308 39 H 8.535087 7.239704 6.881957 7.045995 7.166436 40 H 6.780979 5.113723 4.579153 4.582310 4.737379 41 H 3.848326 3.800557 2.722160 3.875284 3.838667 42 H 5.322071 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980588 4.209301 2.770959 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717029 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429165 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518809 10.425979 7.312501 28 C 6.129794 8.516888 7.878089 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497480 30 C 5.864280 8.200381 7.933934 12.645332 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746702 7.906514 7.008221 8.765022 7.076465 33 H 5.678326 7.567045 7.153442 11.179732 8.001357 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824570 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174937 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830649 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363225 5.083679 4.955435 9.800543 6.064514 45 H 2.555789 3.869157 3.483054 8.044731 4.413089 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533567 4.422012 9.434064 5.597926 48 H 3.435154 5.727331 5.397952 10.191624 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969636 9.001893 8.952577 7.852908 6.652485 27 C 8.630673 9.525106 9.274490 8.063499 6.994395 28 C 10.016983 10.909594 10.633863 9.402276 8.360071 29 C 10.782017 11.775735 11.626897 10.449286 9.323772 30 C 10.267605 11.364497 11.379545 10.294637 9.076262 31 C 8.911615 10.034995 10.112534 9.078766 7.825618 32 H 7.833471 8.262537 7.985593 7.237052 6.752419 33 H 9.006927 9.962045 10.018096 9.125029 8.078433 34 H 5.034709 5.924444 5.771269 4.663893 3.474751 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289679 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179263 8.957402 8.575008 7.312912 6.347465 42 H 11.860690 12.842013 12.663805 11.466463 10.364416 43 H 11.002196 12.151953 12.249964 11.210277 9.958388 44 H 7.010176 8.165091 8.485535 7.726579 6.498090 45 H 5.332085 6.430286 6.739187 6.041077 4.859701 46 H 6.416950 7.395894 7.258200 6.091580 4.864234 47 H 6.812176 7.961319 8.093342 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490068 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208416 6.996522 7.068749 33 H 3.021515 3.488307 3.856530 3.849268 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047150 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273013 9.075959 10.449133 11.099913 10.460576 38 H 9.977479 10.544065 11.929452 12.766770 12.311221 39 H 8.079425 8.103789 9.386957 10.526626 10.514707 40 H 5.843051 6.072506 7.416226 8.426716 8.268115 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330320 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709909 8.492799 5.178800 5.218629 37 H 9.080951 8.294861 9.184143 5.563696 6.814661 38 H 10.967058 9.010675 10.799596 6.946750 8.936826 39 H 9.377418 7.290294 9.403237 4.963150 8.061238 40 H 7.075579 6.407601 7.500521 2.706083 5.604044 41 H 3.371138 5.065887 4.067401 3.174849 4.530690 42 H 3.392059 7.756094 4.611531 6.933903 6.070355 43 H 2.137623 7.874462 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261334 7.302313 6.149649 2.621643 3.063677 47 H 4.435081 8.525006 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325015 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756564 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735929 9.997387 7.251294 5.383614 42 H 11.086560 12.184450 13.837481 11.501701 9.447801 43 H 9.711802 11.111814 13.067872 11.482259 9.190506 44 H 5.969971 7.012809 8.966402 8.252768 6.073733 45 H 4.768272 5.425289 7.242660 6.626267 4.572216 46 H 5.815618 6.862956 8.427188 6.311189 3.969904 47 H 5.433516 7.012998 8.901680 7.516319 5.117765 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524347 6.457598 6.095054 4.759627 4.397999 47 H 4.917465 6.927969 6.017024 4.916231 4.842946 48 H 3.562378 5.190807 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950308442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406365468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000018 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3038 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3265. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2500 511. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000330 -0.000003126 -0.000001977 2 9 -0.000000492 -0.000001490 -0.000000905 3 9 0.000002271 0.000002944 0.000001402 4 8 0.000000654 0.000000836 0.000000377 5 7 -0.000002034 0.000000752 0.000001015 6 7 -0.000002378 0.000001490 0.000001504 7 7 -0.000002867 0.000002366 0.000002168 8 7 0.000000430 -0.000000996 -0.000000630 9 7 0.000000048 0.000001682 0.000001155 10 6 -0.000002777 0.000002249 0.000002189 11 6 -0.000002496 0.000001136 0.000001333 12 6 -0.000001393 -0.000000278 0.000000118 13 6 0.000000102 -0.000000116 -0.000000107 14 6 0.000000864 -0.000001233 -0.000001084 15 6 0.000002367 -0.000001092 -0.000001291 16 6 0.000000421 -0.000001746 -0.000001153 17 6 -0.000000311 -0.000002768 -0.000001713 18 6 -0.000000008 -0.000001538 -0.000001015 19 6 -0.000000067 0.000001215 0.000000702 20 6 -0.000000053 -0.000000815 -0.000000607 21 6 -0.000000785 -0.000001324 -0.000000716 22 6 -0.000000817 -0.000000646 -0.000000238 23 6 0.000000053 0.000000445 0.000000334 24 6 0.000000753 0.000000961 0.000000464 25 6 0.000000686 0.000000339 0.000000030 26 6 0.000000622 0.000000269 0.000000035 27 6 0.000001221 0.000001447 0.000000696 28 6 0.000001558 0.000001857 0.000000837 29 6 0.000001253 0.000001121 0.000000451 30 6 0.000000511 -0.000000004 -0.000000098 31 6 0.000000243 -0.000000409 -0.000000350 32 1 -0.000003073 0.000003101 0.000002770 33 1 -0.000002287 0.000000846 0.000001091 34 1 0.000000532 0.000000498 0.000000135 35 1 0.000000404 -0.000001973 -0.000001385 36 1 -0.000000792 -0.000003378 -0.000002067 37 1 -0.000001414 -0.000002203 -0.000001091 38 1 -0.000001383 -0.000001027 -0.000000342 39 1 0.000001359 0.000001847 0.000000888 40 1 0.000001345 0.000000650 0.000000141 41 1 0.000001540 0.000002035 0.000000974 42 1 0.000001504 0.000001471 0.000000607 43 1 0.000000239 -0.000000601 -0.000000453 44 1 -0.000001856 -0.000001037 -0.000000188 45 1 -0.000001752 -0.000000687 -0.000000049 46 1 0.000002830 -0.000000350 -0.000000880 47 1 0.000002836 -0.000001885 -0.000001897 48 1 0.000002719 -0.000000835 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000030 Search for a local minimum. Step number 264 out of a maximum of 270 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 264 DE= 5.64D-11 DEPred=-5.28D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.62822649D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001393 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 -0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00000 -0.00000 -1.56140 D15 2.58211 -0.00000 0.00000 -0.00000 -0.00000 2.58210 D16 0.53274 -0.00000 0.00000 -0.00000 -0.00000 0.53274 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47101 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66867 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 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0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 -0.00000 0.00000 -0.00000 -0.00000 -3.13147 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.985373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980907 6.702273 2 9 0 -2.021072 10.794852 2.824870 3 9 0 2.455998 9.486243 0.047732 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085112 11.153080 5.099840 6 7 0 2.101565 10.866823 5.939413 7 7 0 2.715611 12.471321 4.466378 8 7 0 -0.528667 7.361639 6.475026 9 7 0 3.815387 4.272243 11.916710 10 6 0 3.051865 11.684259 5.520921 11 6 0 1.469577 12.101878 4.227244 12 6 0 -0.145204 10.402454 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387756 8.319437 4.369447 15 6 0 -1.374617 7.097056 3.444433 16 6 0 -1.518756 7.871978 5.797059 17 6 0 -2.201515 7.295687 8.059297 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017360 4.743805 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089401 6.421203 10.051807 22 6 0 0.857892 5.858328 10.892274 23 6 0 2.035993 5.322359 10.351027 24 6 0 2.253850 5.357336 8.966504 25 6 0 1.297098 5.919473 8.134987 26 6 0 0.058481 9.646032 2.765253 27 6 0 1.199049 9.328122 2.028192 28 6 0 1.343970 9.807269 0.734074 29 6 0 0.385399 10.606020 0.126387 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449182 2.143916 32 1 0 4.021025 11.717450 5.999917 33 1 0 0.817817 12.487729 3.456407 34 1 0 0.858015 7.949089 5.349003 35 1 0 -2.243731 8.952916 4.122444 36 1 0 -2.739549 7.102790 8.976852 37 1 0 -0.985810 6.855596 10.483150 38 1 0 0.698106 5.838309 11.965387 39 1 0 3.166914 4.942177 8.552161 40 1 0 1.457197 5.942100 7.062408 41 1 0 1.969911 8.712419 2.474865 42 1 0 0.533514 10.963856 -0.886770 43 1 0 -1.539961 11.550722 0.427231 44 1 0 -0.972772 11.058205 4.869081 45 1 0 -0.281768 10.076403 6.174459 46 1 0 -0.494571 6.482810 3.647960 47 1 0 -2.270154 6.489645 3.598493 48 1 0 -1.344990 7.410124 2.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889053 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624296 4.241342 4.794556 0.000000 5 N 5.411579 3.866807 5.493766 2.823403 0.000000 6 N 5.907172 5.167368 6.061644 3.048718 1.349074 7 N 7.601610 5.285949 5.338776 4.404487 2.190333 8 N 2.553900 5.228563 7.398127 2.731131 4.344013 9 N 9.345495 12.620232 13.034814 8.925615 10.063302 10 C 7.189294 5.813297 5.928080 3.984776 2.080283 11 C 6.561152 3.982411 5.028210 3.741041 1.345160 12 C 4.052707 3.007085 5.792979 2.422948 1.441841 13 C 4.016827 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900263 2.441154 3.831199 15 C 3.744769 3.804662 5.649726 2.944305 5.024138 16 C 1.735872 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298884 9.522401 4.944302 5.868542 18 C 2.542001 6.308370 8.758312 4.030754 5.284958 19 C 8.184974 11.505576 12.144593 7.892484 9.066157 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701046 8.665378 10.768242 6.001732 6.949253 22 C 6.075625 9.886390 11.546420 6.880407 7.851008 23 C 6.760274 10.151403 11.120801 6.682555 7.904204 24 C 6.290455 9.249930 9.830220 5.534748 7.064537 25 C 4.973135 7.935800 8.914515 4.405274 6.053734 26 C 5.253766 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574699 28 C 7.601942 4.082922 1.345633 4.032274 4.575819 29 C 7.846447 3.620577 2.355305 4.944934 5.052139 30 C 6.923783 2.347130 3.613629 4.795718 4.636491 31 C 5.591256 1.356130 4.072672 3.683523 3.629770 32 H 7.980751 6.887601 6.546457 4.704042 3.122217 33 H 6.737328 3.365110 4.828210 4.230248 2.133918 34 H 4.084736 4.770614 5.746291 0.978242 3.221679 35 H 2.857636 2.264068 6.243009 3.360719 4.108190 36 H 2.451636 7.210716 10.602063 6.005776 6.787055 37 H 4.427397 8.674028 11.298862 6.505029 7.192852 38 H 6.777672 10.747572 12.586823 7.899430 8.690932 39 H 7.115921 9.693857 9.668466 5.729888 7.404575 40 H 4.910862 7.321495 7.922388 3.570883 5.580719 41 H 6.562427 4.515194 2.593464 2.246668 3.691909 42 H 8.885290 4.508963 2.598573 5.989637 6.014945 43 H 7.364748 2.559586 4.513732 5.765777 5.374235 44 H 4.113810 2.312376 6.121513 3.364315 2.072954 45 H 3.469329 3.842017 6.736500 2.721301 2.045092 46 H 4.222535 4.647729 5.539684 2.600252 5.139530 47 H 3.519095 4.381249 6.627520 3.931325 5.937969 48 H 4.645654 3.477943 4.927407 3.334116 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377214 0.000000 9 N 9.063871 11.132917 7.617552 0.000000 10 C 1.321517 1.358158 5.693468 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957945 3.465220 13 C 3.270289 4.339882 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688423 15 C 5.702623 6.830597 3.157551 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980252 7.992144 2.304925 7.760410 7.300748 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133338 10.263323 6.471872 1.163200 8.976755 20 C 5.554459 7.784805 2.454832 5.389838 6.772981 21 C 6.440159 8.698795 3.724343 4.831487 7.622089 22 C 7.152803 9.406112 4.867707 3.508834 8.222313 23 C 7.085741 9.284322 5.075384 2.592364 8.052062 24 C 6.288157 8.430488 4.238761 3.509921 7.248367 25 C 5.472110 7.641831 2.858099 4.832865 6.568509 26 C 3.967344 4.235141 4.396091 11.257937 4.550651 27 C 4.298812 4.257277 5.160078 11.410081 4.602550 28 C 5.365832 4.786300 6.515091 12.719896 5.417924 29 C 6.066673 5.267329 7.187959 13.816413 6.113398 30 C 5.836936 5.245078 6.664133 13.699684 6.073660 31 C 4.857162 4.749571 5.331944 12.486022 5.343219 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149868 6.099335 12.167842 3.146228 34 H 3.226170 4.967924 1.880403 8.087028 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843272 8.883933 3.348751 7.721525 8.153147 37 H 6.802012 9.024324 4.065724 5.637402 8.015144 38 H 7.972955 10.212850 5.828342 3.488893 9.013682 39 H 6.562229 8.578187 4.881148 3.491350 7.393059 40 H 5.092075 7.138186 2.510730 5.649224 6.155610 41 H 4.081897 4.318743 4.905996 10.595725 4.391004 42 H 7.004640 5.974127 8.264397 14.814773 6.922397 43 H 6.641730 5.939033 7.426100 14.617255 6.859182 44 H 3.260948 3.970293 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586613 6.843781 2.960711 9.583036 6.568124 47 H 6.614493 7.835274 3.473844 10.542458 7.681382 48 H 6.030955 6.810603 4.158688 11.273443 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321444 1.554289 0.000000 14 C 4.742514 2.545573 1.562982 0.000000 15 C 5.809516 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952776 2.505893 1.501818 2.481154 17 C 7.159680 4.731835 4.781986 3.914749 4.692566 18 C 6.611853 4.330140 4.227556 3.662338 4.346441 19 C 10.264087 8.881980 8.853050 8.890329 9.230019 20 C 7.309188 5.297184 5.226718 4.916640 5.465132 21 C 8.284082 6.321264 6.463231 6.130109 6.765053 22 C 9.153071 7.397257 7.524136 7.324430 7.873302 23 C 9.153329 7.595891 7.556899 7.515573 7.904609 24 C 8.280369 6.770117 6.534339 6.570257 6.832691 25 C 7.315896 5.579833 5.285409 5.210332 5.525039 26 C 3.187443 2.502642 1.520224 2.534738 3.002055 27 C 3.550034 3.557785 2.529089 3.631871 3.688788 28 C 4.181297 4.690721 3.804158 4.784549 4.699150 29 C 4.497785 5.047840 4.346676 5.135767 5.140031 30 C 4.211042 4.366358 3.844356 4.425841 4.668439 31 C 3.562087 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520936 4.803421 5.819473 34 H 4.344884 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746770 2.170312 1.093160 2.158534 36 H 8.078763 5.685375 5.840863 4.953359 5.698310 37 H 8.525770 6.466320 6.754314 6.299346 7.053581 38 H 9.985305 8.252236 8.484247 8.258639 8.859305 39 H 8.535056 7.239685 6.881946 7.045992 7.166442 40 H 6.780942 5.113698 4.579137 4.582306 4.737387 41 H 3.848325 3.800559 2.722160 3.875282 3.838663 42 H 5.322072 6.092906 5.430977 6.189673 6.111664 43 H 4.878647 5.049175 4.694441 5.099552 5.382006 44 H 2.732448 1.090612 2.193258 2.814728 4.228688 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980583 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032465 2.500824 3.717028 1.403042 22 C 5.971973 4.410412 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797476 24 C 5.531850 4.942723 3.759941 2.451644 2.424511 25 C 4.148158 3.760317 2.481816 3.717762 1.402801 26 C 3.850558 6.217605 5.716912 10.206270 6.707143 27 C 4.869413 7.215875 6.518810 10.425982 7.312502 28 C 6.129793 8.516888 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200383 7.933936 12.645334 9.045847 31 C 4.513291 6.828555 6.574301 11.409050 7.713494 32 H 6.746701 7.906518 7.008223 8.765022 7.076467 33 H 5.678326 7.567051 7.153446 11.179733 8.001360 34 H 2.419864 4.139245 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215177 6.611475 2.941900 37 H 4.824574 2.747123 2.727838 4.584666 2.162944 38 H 6.862839 5.078316 4.648633 2.672354 3.409116 39 H 6.174935 5.882343 4.631279 2.673397 3.409616 40 H 3.765877 4.026432 2.680897 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644940 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763071 8.638181 13.544647 9.826014 44 H 3.363226 5.083683 4.955438 9.800544 6.064516 45 H 2.555790 3.869163 3.483057 8.044732 4.413091 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703541 4.533562 4.422009 9.434063 5.597924 48 H 3.435153 5.727329 5.397952 10.191627 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969647 9.001902 8.952579 7.852903 6.652478 27 C 8.630683 9.525116 9.274492 8.063493 6.994387 28 C 10.016992 10.909603 10.633865 9.402270 8.360063 29 C 10.782027 11.775745 11.626900 10.449280 9.323765 30 C 10.267615 11.364507 11.379548 10.294632 9.076256 31 C 8.911626 10.035005 10.112537 9.078761 7.825612 32 H 7.833495 8.262559 7.985593 7.237029 6.752395 33 H 9.006947 9.962063 10.018097 9.125013 8.078417 34 H 5.034719 5.924453 5.771272 4.663888 3.474743 35 H 6.797650 8.063941 8.384046 7.524716 6.151402 36 H 2.939961 4.261351 5.278645 5.289684 4.289930 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179272 8.957411 8.575011 7.312905 6.347457 42 H 11.860700 12.842022 12.663808 11.466457 10.364409 43 H 11.002207 12.151962 12.249967 11.210273 9.958382 44 H 7.010191 8.165104 8.485537 7.726569 6.498078 45 H 5.332102 6.430301 6.739189 6.041065 4.859687 46 H 6.416948 7.395893 7.258203 6.091586 4.864241 47 H 6.812168 7.961311 8.093341 7.110856 5.799151 48 H 7.819359 8.911868 8.890887 7.766400 6.490073 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518658 5.426513 6.208423 6.996529 7.068753 33 H 3.021511 3.488302 3.856527 3.849266 3.420096 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760898 4.047148 5.008250 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018417 9.197711 37 H 8.273030 9.075975 10.449149 11.099930 10.460594 38 H 9.977492 10.544079 11.929466 12.766784 12.311235 39 H 8.079413 8.103776 9.386944 10.526614 10.514696 40 H 5.843036 6.072489 7.416209 8.426701 8.268101 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972486 4.902082 4.954013 4.025626 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330317 3.686163 4.787795 5.493331 5.259846 47 H 4.009939 4.749545 5.680970 6.004334 5.435866 48 H 2.665377 3.207377 3.967859 4.285569 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971630 4.162129 0.000000 34 H 4.428891 4.962748 4.917600 0.000000 35 H 2.820979 7.100333 4.723515 3.483238 0.000000 36 H 7.827505 8.709914 8.492806 5.178801 5.218628 37 H 9.080968 8.294902 9.184178 5.563712 6.814668 38 H 10.967072 9.010711 10.799624 6.946762 8.936830 39 H 9.377407 7.290252 9.403208 4.963140 8.061234 40 H 7.075565 6.407555 7.500487 2.706064 5.604040 41 H 3.371138 5.065893 4.067396 3.174848 4.530689 42 H 3.392059 7.756101 4.611529 6.933902 6.070354 43 H 2.137623 7.874465 3.951330 6.553311 4.571487 44 H 2.793326 5.162500 2.691727 3.639878 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053243 46 H 4.261332 7.302312 6.149643 2.621642 3.063677 47 H 4.435082 8.525005 6.747798 3.870362 2.518516 48 H 3.081858 7.766875 5.619699 3.722215 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325003 0.000000 38 H 4.727338 2.463224 0.000000 39 H 6.303564 4.963367 4.306760 0.000000 40 H 4.756572 4.301655 4.962478 2.478375 0.000000 41 H 8.188148 8.735944 9.997400 7.251280 5.383595 42 H 11.086561 12.184467 13.837495 11.501689 9.447786 43 H 9.711804 11.111832 13.067887 11.482248 9.190494 44 H 5.969975 7.012836 8.966422 8.252750 6.073711 45 H 4.768278 5.425319 7.242682 6.626247 4.572189 46 H 5.815617 6.862952 8.427186 6.311198 3.969915 47 H 5.433509 7.012985 8.901670 7.516329 5.117779 48 H 6.732510 8.112565 9.909020 8.020442 5.636347 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540651 7.163325 6.065254 1.773537 0.000000 46 H 3.524341 6.457593 6.095052 4.759627 4.397999 47 H 4.917461 6.927966 6.017025 4.916232 4.842945 48 H 3.562376 5.190803 4.589624 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947967361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9404024523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000017 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2436 1401. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000141 -0.000003183 -0.000002046 2 9 -0.000000451 -0.000001535 -0.000000860 3 9 0.000002239 0.000002961 0.000001416 4 8 0.000000669 0.000000801 0.000000385 5 7 -0.000002133 0.000000704 0.000000919 6 7 -0.000002250 0.000001391 0.000001473 7 7 -0.000002873 0.000002188 0.000002166 8 7 0.000000445 -0.000000924 -0.000000837 9 7 0.000000002 0.000001726 0.000001110 10 6 -0.000002797 0.000002456 0.000002209 11 6 -0.000002327 0.000001340 0.000001424 12 6 -0.000001513 -0.000000423 0.000000101 13 6 0.000000218 -0.000000101 -0.000000110 14 6 0.000000741 -0.000001320 -0.000000971 15 6 0.000002420 -0.000001061 -0.000001247 16 6 0.000000318 -0.000001617 -0.000001236 17 6 -0.000000528 -0.000002708 -0.000001689 18 6 -0.000000050 -0.000001528 -0.000000985 19 6 -0.000000081 0.000001197 0.000000685 20 6 -0.000000002 -0.000000881 -0.000000493 21 6 -0.000000789 -0.000001300 -0.000000596 22 6 -0.000000657 -0.000000707 -0.000000283 23 6 -0.000000026 0.000000495 0.000000341 24 6 0.000000749 0.000000940 0.000000545 25 6 0.000000821 0.000000229 0.000000014 26 6 0.000000506 0.000000351 0.000000105 27 6 0.000001299 0.000001460 0.000000622 28 6 0.000001609 0.000001832 0.000000842 29 6 0.000001218 0.000001146 0.000000458 30 6 0.000000566 -0.000000015 -0.000000167 31 6 0.000000194 -0.000000387 -0.000000275 32 1 -0.000003105 0.000003098 0.000002749 33 1 -0.000002325 0.000000815 0.000001082 34 1 0.000000594 0.000000459 0.000000228 35 1 0.000000378 -0.000001970 -0.000001387 36 1 -0.000000752 -0.000003412 -0.000002029 37 1 -0.000001430 -0.000002145 -0.000001101 38 1 -0.000001384 -0.000000993 -0.000000362 39 1 0.000001324 0.000001833 0.000000883 40 1 0.000001316 0.000000654 0.000000078 41 1 0.000001543 0.000002033 0.000000972 42 1 0.000001502 0.000001469 0.000000618 43 1 0.000000242 -0.000000607 -0.000000453 44 1 -0.000001881 -0.000000999 -0.000000269 45 1 -0.000001769 -0.000000679 -0.000000020 46 1 0.000002797 -0.000000354 -0.000000900 47 1 0.000002834 -0.000001890 -0.000001910 48 1 0.000002720 -0.000000838 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000032 Search for a local minimum. Step number 265 out of a maximum of 270 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 265 DE= 9.55D-12 DEPred=-4.99D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.60885107D-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= 2.67625259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001329 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.618767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995907 7.980906 6.702271 2 9 0 -2.021073 10.794846 2.824870 3 9 0 2.456005 9.486254 0.047737 4 8 0 1.048789 8.394539 4.499218 5 7 0 1.085108 11.153079 5.099841 6 7 0 2.101562 10.866821 5.939412 7 7 0 2.715602 12.471327 4.466384 8 7 0 -0.528668 7.361635 6.475024 9 7 0 3.815388 4.272243 11.916708 10 6 0 3.051859 11.684262 5.520923 11 6 0 1.469570 12.101882 4.227250 12 6 0 -0.145207 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319433 4.369445 15 6 0 -1.374614 7.097053 3.444431 16 6 0 -1.518756 7.871974 5.797057 17 6 0 -2.201514 7.295688 8.059296 18 6 0 -0.887685 7.036533 7.763087 19 6 0 3.017360 4.743805 11.213987 20 6 0 0.112754 6.453839 8.663787 21 6 0 -0.089390 6.421226 10.051808 22 6 0 0.857904 5.858351 10.892275 23 6 0 2.035992 5.322358 10.351025 24 6 0 2.253839 5.357313 8.966499 25 6 0 1.297087 5.919449 8.134982 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199053 9.328126 2.028194 28 6 0 1.343975 9.807276 0.734078 29 6 0 0.385403 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900401 10.449180 2.143916 32 1 0 4.021020 11.717453 5.999919 33 1 0 0.817808 12.487734 3.456414 34 1 0 0.858016 7.949086 5.349003 35 1 0 -2.243731 8.952911 4.122441 36 1 0 -2.739547 7.102791 8.976853 37 1 0 -0.985789 6.855639 10.483152 38 1 0 0.698128 5.838350 11.965390 39 1 0 3.166894 4.942136 8.552155 40 1 0 1.457177 5.942060 7.062402 41 1 0 1.969916 8.712424 2.474867 42 1 0 0.533519 10.963864 -0.886766 43 1 0 -1.539961 11.550721 0.427232 44 1 0 -0.972775 11.058201 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494568 6.482807 3.647959 47 1 0 -2.270152 6.489641 3.598488 48 1 0 -1.344984 7.410121 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889049 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624295 4.241342 4.794557 0.000000 5 N 5.411575 3.866806 5.493762 2.823404 0.000000 6 N 5.907169 5.167367 6.061636 3.048716 1.349074 7 N 7.601606 5.285949 5.338773 4.404492 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344012 9 N 9.345494 12.620228 13.034811 8.925612 10.063300 10 C 7.189291 5.813296 5.928073 3.984778 2.080283 11 C 6.561147 3.982412 5.028209 3.741045 1.345160 12 C 4.052703 3.007085 5.792977 2.422948 1.441841 13 C 4.016825 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900265 2.441155 3.831199 15 C 3.744771 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298880 9.522402 4.944300 5.868537 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066155 20 C 3.980358 7.582250 9.429882 4.688935 5.977460 21 C 4.701046 8.665367 10.768234 6.001722 6.949233 22 C 6.075626 9.886381 11.546411 6.880397 7.850991 23 C 6.760273 10.151400 11.120799 6.682552 7.904202 24 C 6.290453 9.249933 9.830226 5.534753 7.064551 25 C 4.973133 7.935804 8.914523 4.405281 6.053750 26 C 5.253765 2.376527 3.627470 2.356603 2.962339 27 C 6.423370 3.627006 2.350987 2.645775 3.574696 28 C 7.601942 4.082922 1.345633 4.032275 4.575815 29 C 7.846447 3.620577 2.355305 4.944935 5.052135 30 C 6.923781 2.347130 3.613629 4.795718 4.636489 31 C 5.591254 1.356130 4.072672 3.683523 3.629768 32 H 7.980748 6.887600 6.546449 4.704043 3.122217 33 H 6.737322 3.365110 4.828214 4.230253 2.133918 34 H 4.084735 4.770614 5.746292 0.978242 3.221680 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451637 7.210712 10.602064 6.005774 6.787049 37 H 4.427399 8.674011 11.298848 6.505012 7.192819 38 H 6.777673 10.747559 12.586809 7.899417 8.690906 39 H 7.115919 9.693865 9.668480 5.729900 7.404601 40 H 4.910859 7.321505 7.922405 3.570902 5.580752 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364746 2.559586 4.513732 5.765777 5.374233 44 H 4.113806 2.312375 6.121509 3.364315 2.072953 45 H 3.469324 3.842016 6.736499 2.721302 2.045092 46 H 4.222537 4.647729 5.539691 2.600253 5.139531 47 H 3.519100 4.381247 6.627524 3.931325 5.937970 48 H 4.645657 3.477942 4.927411 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414897 6.377215 0.000000 9 N 9.063869 11.132917 7.617551 0.000000 10 C 1.321517 1.358158 5.693469 9.819729 0.000000 11 C 2.203699 1.321466 5.613856 11.222027 2.086058 12 C 2.428840 3.594595 3.342185 9.957943 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596665 5.838251 2.467564 10.020660 5.688424 15 C 5.702621 6.830599 3.157550 10.329334 6.704326 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980248 7.992139 2.304926 7.760409 7.300743 18 C 5.189653 7.306772 1.376115 6.856585 6.492203 19 C 8.133336 10.263323 6.471871 1.163200 8.976754 20 C 5.554456 7.784804 2.454832 5.389838 6.772980 21 C 6.440138 8.698773 3.724341 4.831487 7.622067 22 C 7.152784 9.406092 4.867705 3.508833 8.222293 23 C 7.085739 9.284321 5.075383 2.592364 8.052061 24 C 6.288174 8.430508 4.238762 3.509920 7.248388 25 C 5.472129 7.641852 2.858101 4.832864 6.568531 26 C 3.967340 4.235142 4.396090 11.257933 4.550649 27 C 4.298806 4.257277 5.160078 11.410078 4.602546 28 C 5.365825 4.786297 6.515091 12.719893 5.417918 29 C 6.066667 5.267327 7.187959 13.816410 6.113393 30 C 5.836932 5.245076 6.664132 13.699680 6.073656 31 C 4.857160 4.749571 5.331943 12.486019 5.343217 32 H 2.100370 2.150389 6.316529 9.512194 1.081578 33 H 3.231201 2.149868 6.099336 12.167841 3.146228 34 H 3.226169 4.967928 1.880402 8.087025 4.335210 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843267 8.883927 3.348751 7.721523 8.153142 37 H 6.801977 9.024286 4.065720 5.637403 8.015106 38 H 7.972926 10.212819 5.828339 3.488893 9.013650 39 H 6.562260 8.578223 4.881150 3.491349 7.393096 40 H 5.092112 7.138226 2.510734 5.649224 6.155652 41 H 4.081890 4.318743 4.905997 10.595722 4.391000 42 H 7.004633 5.974124 8.264396 14.814770 6.922391 43 H 6.641727 5.939030 7.426099 14.617252 6.859179 44 H 3.260949 3.970292 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742489 9.135009 3.758381 46 H 5.586612 6.843785 2.960709 9.583033 6.568126 47 H 6.614493 7.835276 3.473845 10.542458 7.681383 48 H 6.030952 6.810604 4.158687 11.273440 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411701 2.952775 2.505892 1.501818 2.481155 17 C 7.159675 4.731830 4.781984 3.914749 4.692569 18 C 6.611850 4.330137 4.227554 3.662337 4.346442 19 C 10.264086 8.881977 8.853047 8.890328 9.230017 20 C 7.309186 5.297181 5.226715 4.916640 5.465132 21 C 8.284062 6.321248 6.463221 6.130106 6.765055 22 C 9.153053 7.397244 7.524127 7.324427 7.873303 23 C 9.153327 7.595889 7.556897 7.515571 7.904607 24 C 8.280386 6.770127 6.534344 6.570258 6.832687 25 C 7.315914 5.579844 5.285416 5.210334 5.525035 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690718 3.804158 4.784550 4.699154 29 C 4.497784 5.047838 4.346676 5.135768 5.140034 30 C 4.211041 4.366356 3.844355 4.425841 4.668441 31 C 3.562087 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344887 2.658618 1.921397 2.477939 3.055813 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078757 5.685370 5.840861 4.953359 5.698313 37 H 8.525736 6.466293 6.754298 6.299340 7.053585 38 H 9.985277 8.252216 8.484234 8.258635 8.859307 39 H 8.535086 7.239703 6.881956 7.045994 7.166436 40 H 6.780977 5.113722 4.579152 4.582310 4.737379 41 H 3.848327 3.800557 2.722160 3.875284 3.838667 42 H 5.322071 6.092903 5.430977 6.189674 6.111667 43 H 4.878646 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980588 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610660 5.693390 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717761 1.402801 26 C 3.850558 6.217603 5.716910 10.206267 6.707141 27 C 4.869414 7.215875 6.518810 10.425979 7.312501 28 C 6.129794 8.516888 7.878090 11.758718 8.697225 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864280 8.200381 7.933934 12.645331 9.045845 31 C 4.513290 6.828552 6.574299 11.409047 7.713491 32 H 6.746702 7.906515 7.008221 8.765022 7.076466 33 H 5.678326 7.567045 7.153443 11.179732 8.001358 34 H 2.419864 4.139244 3.115771 7.023862 3.712003 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491859 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605400 13.830648 10.570262 43 H 6.509120 8.763068 8.638179 13.544644 9.826012 44 H 3.363225 5.083679 4.955435 9.800543 6.064514 45 H 2.555789 3.869158 3.483054 8.044731 4.413089 46 H 2.756332 4.799410 4.170783 8.520713 5.052545 47 H 2.703543 4.533567 4.422012 9.434063 5.597926 48 H 3.435154 5.727331 5.397952 10.191623 6.504263 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969637 9.001893 8.952577 7.852908 6.652484 27 C 8.630674 9.525107 9.274490 8.063499 6.994394 28 C 10.016983 10.909594 10.633863 9.402276 8.360071 29 C 10.782017 11.775736 11.626897 10.449286 9.323771 30 C 10.267606 11.364498 11.379545 10.294636 9.076262 31 C 8.911616 10.034995 10.112534 9.078766 7.825617 32 H 7.833472 8.262538 7.985593 7.237052 6.752418 33 H 9.006928 9.962046 10.018096 9.125028 8.078433 34 H 5.034710 5.924444 5.771269 4.663892 3.474750 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939965 4.261353 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179264 8.957403 8.575008 7.312912 6.347465 42 H 11.860690 12.842013 12.663805 11.466463 10.364415 43 H 11.002197 12.151953 12.249964 11.210277 9.958387 44 H 7.010177 8.165092 8.485535 7.726579 6.498089 45 H 5.332086 6.430287 6.739188 6.041076 4.859700 46 H 6.416949 7.395893 7.258200 6.091580 4.864235 47 H 6.812176 7.961318 8.093341 7.110851 5.799145 48 H 7.819360 8.911868 8.890884 7.766395 6.490069 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518655 5.426507 6.208416 6.996523 7.068749 33 H 3.021515 3.488307 3.856530 3.849268 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271933 8.291474 9.588155 10.018416 9.197709 37 H 8.273013 9.075959 10.449134 11.099914 10.460577 38 H 9.977479 10.544066 11.929453 12.766771 12.311222 39 H 8.079424 8.103788 9.386956 10.526626 10.514706 40 H 5.843051 6.072506 7.416225 8.426716 8.268114 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972483 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686168 4.787801 5.493335 5.259849 47 H 4.009940 4.749548 5.680973 6.004337 5.435866 48 H 2.665377 3.207379 3.967862 4.285572 3.888869 31 32 33 34 35 31 C 0.000000 32 H 6.379472 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962749 4.917605 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709909 8.492799 5.178800 5.218629 37 H 9.080952 8.294863 9.184144 5.563697 6.814662 38 H 10.967059 9.010677 10.799597 6.946750 8.936826 39 H 9.377417 7.290293 9.403235 4.963149 8.061237 40 H 7.075578 6.407599 7.500519 2.706083 5.604044 41 H 3.371138 5.065888 4.067401 3.174849 4.530690 42 H 3.392059 7.756094 4.611531 6.933903 6.070355 43 H 2.137623 7.874462 3.951330 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261333 7.302313 6.149649 2.621643 3.063677 47 H 4.435081 8.525006 6.747800 3.870363 2.518516 48 H 3.081859 7.766873 5.619703 3.722214 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325014 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303558 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188148 8.735929 9.997388 7.251293 5.383614 42 H 11.086560 12.184451 13.837482 11.501700 9.447801 43 H 9.711802 11.111815 13.067873 11.482258 9.190506 44 H 5.969971 7.012811 8.966403 8.252767 6.073732 45 H 4.768272 5.425291 7.242662 6.626267 4.572215 46 H 5.815618 6.862956 8.427188 6.311189 3.969904 47 H 5.433515 7.012998 8.901680 7.516319 5.117765 48 H 6.732513 8.112567 9.909021 8.020436 5.636340 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524347 6.457598 6.095054 4.759627 4.397999 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190806 4.589626 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950344100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406401133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000016 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2088 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2790 2671. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000294 -0.000003130 -0.000002002 2 9 -0.000000477 -0.000001494 -0.000000910 3 9 0.000002265 0.000002944 0.000001405 4 8 0.000000667 0.000000837 0.000000365 5 7 -0.000002067 0.000000769 0.000000978 6 7 -0.000002335 0.000001473 0.000001549 7 7 -0.000002901 0.000002331 0.000002178 8 7 0.000000422 -0.000000983 -0.000000657 9 7 0.000000014 0.000001702 0.000001125 10 6 -0.000002776 0.000002276 0.000002166 11 6 -0.000002446 0.000001173 0.000001324 12 6 -0.000001419 -0.000000301 0.000000111 13 6 0.000000104 -0.000000113 -0.000000098 14 6 0.000000847 -0.000001248 -0.000001048 15 6 0.000002369 -0.000001093 -0.000001287 16 6 0.000000387 -0.000001727 -0.000001163 17 6 -0.000000311 -0.000002764 -0.000001728 18 6 -0.000000001 -0.000001556 -0.000000968 19 6 0.000000119 0.000001104 0.000000865 20 6 -0.000000053 -0.000000811 -0.000000620 21 6 -0.000000797 -0.000001320 -0.000000725 22 6 -0.000000915 -0.000000601 -0.000000210 23 6 -0.000000007 0.000000480 0.000000289 24 6 0.000000754 0.000000976 0.000000345 25 6 0.000000678 0.000000344 0.000000022 26 6 0.000000617 0.000000275 0.000000042 27 6 0.000001240 0.000001442 0.000000685 28 6 0.000001564 0.000001855 0.000000830 29 6 0.000001251 0.000001121 0.000000451 30 6 0.000000519 -0.000000005 -0.000000105 31 6 0.000000210 -0.000000392 -0.000000339 32 1 -0.000003080 0.000003098 0.000002770 33 1 -0.000002287 0.000000837 0.000001097 34 1 0.000000532 0.000000494 0.000000148 35 1 0.000000410 -0.000001973 -0.000001386 36 1 -0.000000795 -0.000003383 -0.000002055 37 1 -0.000001420 -0.000002212 -0.000001091 38 1 -0.000001384 -0.000001041 -0.000000323 39 1 0.000001383 0.000001847 0.000000890 40 1 0.000001350 0.000000659 0.000000143 41 1 0.000001540 0.000002033 0.000000976 42 1 0.000001503 0.000001469 0.000000609 43 1 0.000000240 -0.000000602 -0.000000451 44 1 -0.000001856 -0.000001034 -0.000000192 45 1 -0.000001749 -0.000000688 -0.000000040 46 1 0.000002828 -0.000000350 -0.000000882 47 1 0.000002839 -0.000001884 -0.000001899 48 1 0.000002720 -0.000000835 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000038 Search for a local minimum. Step number 266 out of a maximum of 270 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 266 DE= 1.41D-11 DEPred=-4.62D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.22084509D-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= 2.67625265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.073501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980907 6.702274 2 9 0 -2.021071 10.794856 2.824871 3 9 0 2.455993 9.486236 0.047729 4 8 0 1.048789 8.394541 4.499217 5 7 0 1.085115 11.153081 5.099839 6 7 0 2.101567 10.866824 5.939413 7 7 0 2.715615 12.471318 4.466374 8 7 0 -0.528667 7.361641 6.475028 9 7 0 3.815387 4.272243 11.916711 10 6 0 3.051868 11.684258 5.520919 11 6 0 1.469581 12.101876 4.227241 12 6 0 -0.145202 10.402456 5.142132 13 6 0 -0.085432 9.167048 4.200852 14 6 0 -1.387756 8.319440 4.369448 15 6 0 -1.374619 7.097059 3.444435 16 6 0 -1.518756 7.871980 5.797060 17 6 0 -2.201516 7.295686 8.059297 18 6 0 -0.887686 7.036534 7.763090 19 6 0 3.017360 4.743806 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089408 6.421190 10.051807 22 6 0 0.857885 5.858315 10.892274 23 6 0 2.035993 5.322359 10.351028 24 6 0 2.253857 5.357350 8.966506 25 6 0 1.297104 5.919486 8.134989 26 6 0 0.058481 9.646033 2.765252 27 6 0 1.199047 9.328120 2.028190 28 6 0 1.343967 9.807265 0.734072 29 6 0 0.385397 10.606017 0.126385 30 6 0 -0.757884 10.929725 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021028 11.717448 5.999915 33 1 0 0.817822 12.487726 3.456402 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243731 8.952919 4.122446 36 1 0 -2.739551 7.102788 8.976852 37 1 0 -0.985822 6.855572 10.483149 38 1 0 0.698094 5.838286 11.965386 39 1 0 3.166926 4.942201 8.552164 40 1 0 1.457208 5.942123 7.062412 41 1 0 1.969909 8.712416 2.474863 42 1 0 0.533511 10.963852 -0.886772 43 1 0 -1.539962 11.550722 0.427231 44 1 0 -0.972770 11.058207 4.869081 45 1 0 -0.281765 10.076405 6.174459 46 1 0 -0.494573 6.482812 3.647960 47 1 0 -2.270157 6.489648 3.598496 48 1 0 -1.344993 7.410126 2.397535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889055 0.000000 3 F 8.733396 5.428546 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411582 3.866806 5.493768 2.823403 0.000000 6 N 5.907175 5.167367 6.061648 3.048719 1.349074 7 N 7.601613 5.285948 5.338777 4.404486 2.190333 8 N 2.553900 5.228563 7.398126 2.731131 4.344013 9 N 9.345496 12.620232 13.034815 8.925616 10.063303 10 C 7.189297 5.813296 5.928083 3.984775 2.080283 11 C 6.561156 3.982410 5.028210 3.741039 1.345160 12 C 4.052710 3.007085 5.792980 2.422948 1.441841 13 C 4.016828 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900261 2.441154 3.831199 15 C 3.744767 3.804663 5.649723 2.944306 5.024138 16 C 1.735872 4.198741 7.173511 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868545 18 C 2.542001 6.308371 8.758312 4.030755 5.284960 19 C 8.184974 11.505577 12.144594 7.892485 9.066158 20 C 3.980358 7.582255 9.429883 4.688938 5.977465 21 C 4.701045 8.665383 10.768247 6.001738 6.949264 22 C 6.075625 9.886395 11.546424 6.880412 7.851018 23 C 6.760274 10.151404 11.120802 6.682556 7.904206 24 C 6.290455 9.249927 9.830216 5.534744 7.064529 25 C 4.973136 7.935796 8.914511 4.405269 6.053725 26 C 5.253767 2.376527 3.627470 2.356603 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574701 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846447 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636492 31 C 5.591257 1.356130 4.072672 3.683523 3.629770 32 H 7.980754 6.887600 6.546462 4.704042 3.122217 33 H 6.737331 3.365108 4.828209 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221679 35 H 2.857637 2.264069 6.243008 3.360719 4.108190 36 H 2.451636 7.210717 10.602063 6.005777 6.787059 37 H 4.427397 8.674037 11.298871 6.505037 7.192871 38 H 6.777671 10.747579 12.586830 7.899437 8.690947 39 H 7.115922 9.693851 9.668458 5.729881 7.404560 40 H 4.910864 7.321488 7.922378 3.570872 5.580701 41 H 6.562426 4.515194 2.593464 2.246668 3.691911 42 H 8.885290 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374236 44 H 4.113813 2.312376 6.121515 3.364315 2.072954 45 H 3.469332 3.842017 6.736501 2.721300 2.045092 46 H 4.222534 4.647729 5.539681 2.600252 5.139530 47 H 3.519092 4.381250 6.627517 3.931325 5.937969 48 H 4.645653 3.477943 4.927405 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414898 6.377213 0.000000 9 N 9.063872 11.132917 7.617553 0.000000 10 C 1.321517 1.358158 5.693467 9.819730 0.000000 11 C 2.203700 1.321466 5.613855 11.222028 2.086058 12 C 2.428840 3.594595 3.342186 9.957946 3.465220 13 C 3.270290 4.339881 2.937316 9.935290 4.233388 14 C 4.596665 5.838248 2.467565 10.020663 5.688423 15 C 5.702624 6.830596 3.157552 10.329338 6.704325 16 C 4.700648 6.391755 1.303979 8.880389 5.958215 17 C 5.980255 7.992148 2.304925 7.760411 7.300751 18 C 5.189658 7.306777 1.376115 6.856586 6.492208 19 C 8.133339 10.263324 6.471873 1.163200 8.976755 20 C 5.554461 7.784807 2.454832 5.389839 6.772983 21 C 6.440172 8.698807 3.724345 4.831487 7.622102 22 C 7.152814 9.406123 4.867708 3.508834 8.222325 23 C 7.085742 9.284322 5.075384 2.592364 8.052063 24 C 6.288147 8.430477 4.238760 3.509921 7.248356 25 C 5.472100 7.641820 2.858098 4.832865 6.568498 26 C 3.967345 4.235141 4.396091 11.257938 4.550651 27 C 4.298815 4.257278 5.160077 11.410082 4.602552 28 C 5.365836 4.786301 6.515090 12.719898 5.417926 29 C 6.066675 5.267330 7.187959 13.816415 6.113400 30 C 5.836937 5.245078 6.664133 13.699685 6.073661 31 C 4.857163 4.749571 5.331944 12.486023 5.343220 32 H 2.100370 2.150389 6.316527 9.512194 1.081578 33 H 3.231202 2.149867 6.099335 12.167842 3.146228 34 H 3.226171 4.967923 1.880403 8.087029 4.335208 35 H 5.083897 6.090364 3.317868 10.925759 6.120401 36 H 6.843276 8.883938 3.348751 7.721526 8.153151 37 H 6.802033 9.024346 4.065727 5.637402 8.015166 38 H 7.972972 10.212868 5.828343 3.488893 9.013701 39 H 6.562212 8.578167 4.881147 3.491350 7.393039 40 H 5.092053 7.138164 2.510728 5.649224 6.155587 41 H 4.081901 4.318743 4.905996 10.595727 4.391006 42 H 7.004642 5.974128 8.264397 14.814774 6.922399 43 H 6.641731 5.939033 7.426100 14.617256 6.859183 44 H 3.260948 3.970294 4.054737 10.892421 4.124868 45 H 2.521960 4.199696 2.742489 9.135010 3.758380 46 H 5.586614 6.843779 2.960712 9.583038 6.568124 47 H 6.614494 7.835273 3.473844 10.542458 7.681382 48 H 6.030956 6.810602 4.158689 11.273445 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545572 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731838 4.781987 3.914749 4.692565 18 C 6.611855 4.330142 4.227557 3.662338 4.346441 19 C 10.264088 8.881981 8.853051 8.890330 9.230021 20 C 7.309190 5.297185 5.226719 4.916641 5.465132 21 C 8.284094 6.321273 6.463236 6.130110 6.765052 22 C 9.153081 7.397265 7.524141 7.324431 7.873301 23 C 9.153330 7.595892 7.556900 7.515573 7.904610 24 C 8.280360 6.770112 6.534335 6.570256 6.832693 25 C 7.315887 5.579826 5.285405 5.210331 5.525041 26 C 3.187442 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557786 2.529089 3.631870 3.688786 28 C 4.181297 4.690722 3.804158 4.784548 4.699148 29 C 4.497785 5.047841 4.346676 5.135766 5.140029 30 C 4.211041 4.366358 3.844356 4.425841 4.668438 31 C 3.562086 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592408 7.549271 33 H 1.080677 2.849115 3.520934 4.803420 5.819471 34 H 4.344882 2.658617 1.921397 2.477938 3.055813 35 H 4.869867 2.746769 2.170311 1.093160 2.158535 36 H 8.078767 5.685379 5.840864 4.953358 5.698308 37 H 8.525791 6.466335 6.754323 6.299349 7.053579 38 H 9.985322 8.252247 8.484254 8.258642 8.859303 39 H 8.535039 7.239674 6.881939 7.045990 7.166446 40 H 6.780922 5.113683 4.579127 4.582304 4.737392 41 H 3.848324 3.800560 2.722160 3.875281 3.838661 42 H 5.322073 6.092907 5.430977 6.189672 6.111662 43 H 4.878647 5.049175 4.694441 5.099552 5.382005 44 H 2.732450 1.090612 2.193258 2.814728 4.228688 45 H 3.310802 1.091172 2.181881 2.751038 4.186152 46 H 5.980581 4.209301 2.770957 2.165992 1.092338 47 H 6.773335 4.712570 3.507752 2.172817 1.093009 48 H 5.769070 4.233952 2.815177 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610662 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226640 0.000000 21 C 4.717064 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206009 4.264237 1.429164 2.797476 24 C 5.531849 4.942724 3.759942 2.451644 2.424511 25 C 4.148157 3.760319 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716913 10.206271 6.707144 27 C 4.869413 7.215876 6.518811 10.425983 7.312502 28 C 6.129793 8.516889 7.878091 11.758722 8.697227 29 C 6.577029 8.976720 8.525327 12.815137 9.497483 30 C 5.864281 8.200383 7.933936 12.645335 9.045848 31 C 4.513292 6.828556 6.574302 11.409051 7.713495 32 H 6.746702 7.906522 7.008225 8.765022 7.076469 33 H 5.678327 7.567055 7.153448 11.179734 8.001361 34 H 2.419864 4.139246 3.115774 7.023866 3.712007 35 H 2.120932 4.271651 4.331937 9.781908 5.694051 36 H 3.491858 1.081017 2.215178 6.611476 2.941901 37 H 4.824576 2.747120 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174934 5.882344 4.631279 2.673397 3.409616 40 H 3.765876 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655018 6.844925 42 H 7.644939 10.048282 9.605402 13.830652 10.570264 43 H 6.509122 8.763072 8.638182 13.544648 9.826015 44 H 3.363226 5.083686 4.955440 9.800545 6.064517 45 H 2.555791 3.869167 3.483060 8.044732 4.413093 46 H 2.756332 4.799407 4.170784 8.520718 5.052547 47 H 2.703540 4.533559 4.422007 9.434063 5.597923 48 H 3.435153 5.727328 5.397952 10.191628 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969652 9.001907 8.952580 7.852899 6.652474 27 C 8.630688 9.525120 9.274493 8.063489 6.994383 28 C 10.016997 10.909608 10.633866 9.402266 8.360059 29 C 10.782032 11.775750 11.626901 10.449277 9.323761 30 C 10.267621 11.364512 11.379548 10.294628 9.076253 31 C 8.911631 10.035009 10.112538 9.078758 7.825608 32 H 7.833509 8.262572 7.985594 7.237017 6.752383 33 H 9.006958 9.962073 10.018098 9.125005 8.078408 34 H 5.034724 5.924457 5.771273 4.663885 3.474739 35 H 6.797652 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278646 5.289686 4.289932 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179277 8.957416 8.575011 7.312901 6.347452 42 H 11.860705 12.842027 12.663809 11.466453 10.364405 43 H 11.002212 12.151967 12.249967 11.210270 9.958378 44 H 7.010199 8.165110 8.485537 7.726564 6.498072 45 H 5.332112 6.430308 6.739190 6.041059 4.859679 46 H 6.416947 7.395892 7.258204 6.091590 4.864244 47 H 6.812163 7.961308 8.093341 7.110860 5.799155 48 H 7.819359 8.911868 8.890888 7.766402 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208426 6.996531 7.068755 33 H 3.021508 3.488300 3.856525 3.849265 3.420095 34 H 3.192904 3.611900 4.998655 5.878636 5.632506 35 H 2.760898 4.047148 5.008249 5.060983 4.100761 36 H 7.271935 8.291475 9.588156 10.018417 9.197712 37 H 8.273039 9.075984 10.449158 11.099939 10.460603 38 H 9.977499 10.544086 11.929474 12.766792 12.311243 39 H 8.079406 8.103768 9.386937 10.526607 10.514689 40 H 5.843027 6.072479 7.416200 8.426693 8.268093 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735655 3.972487 4.902084 4.954015 4.025627 45 H 3.453068 4.465902 5.684475 6.107765 5.412155 46 H 3.330316 3.686160 4.787792 5.493328 5.259845 47 H 4.009939 4.749543 5.680968 6.004333 5.435865 48 H 2.665376 3.207375 3.967857 4.285567 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379475 0.000000 33 H 2.971628 4.162129 0.000000 34 H 4.428891 4.962748 4.917598 0.000000 35 H 2.820979 7.100333 4.723514 3.483237 0.000000 36 H 7.827506 8.709918 8.492811 5.178803 5.218628 37 H 9.080977 8.294925 9.184197 5.563720 6.814671 38 H 10.967080 9.010731 10.799639 6.946768 8.936833 39 H 9.377401 7.290229 9.403192 4.963133 8.061232 40 H 7.075557 6.407531 7.500469 2.706052 5.604038 41 H 3.371138 5.065896 4.067394 3.174847 4.530688 42 H 3.392059 7.756104 4.611528 6.933901 6.070354 43 H 2.137623 7.874466 3.951329 6.553311 4.571487 44 H 2.793327 5.162500 2.691729 3.639877 2.570028 45 H 4.094747 4.608418 3.796235 2.550676 3.053242 46 H 4.261331 7.302312 6.149640 2.621643 3.063677 47 H 4.435082 8.525005 6.747796 3.870362 2.518517 48 H 3.081858 7.766875 5.619697 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324997 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303568 4.963367 4.306760 0.000000 40 H 4.756576 4.301655 4.962478 2.478374 0.000000 41 H 8.188148 8.735952 9.997407 7.251273 5.383585 42 H 11.086561 12.184476 13.837503 11.501681 9.447778 43 H 9.711805 11.111841 13.067894 11.482242 9.190486 44 H 5.969978 7.012851 8.966432 8.252739 6.073698 45 H 4.768282 5.425336 7.242694 6.626236 4.572174 46 H 5.815615 6.862950 8.427184 6.311202 3.969921 47 H 5.433506 7.012978 8.901664 7.516334 5.117787 48 H 6.732508 8.112564 9.909019 8.020444 5.636350 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460311 5.950432 4.504921 0.000000 45 H 4.540652 7.163325 6.065254 1.773537 0.000000 46 H 3.524338 6.457590 6.095051 4.759627 4.397999 47 H 4.917459 6.927964 6.017024 4.916232 4.842945 48 H 3.562375 5.190801 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9946856620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9402913830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1312. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000203 -0.000003179 -0.000002045 2 9 -0.000000443 -0.000001541 -0.000000863 3 9 0.000002234 0.000002966 0.000001412 4 8 0.000000641 0.000000803 0.000000365 5 7 -0.000002039 0.000000665 0.000000930 6 7 -0.000002319 0.000001413 0.000001367 7 7 -0.000002810 0.000002229 0.000002093 8 7 0.000000447 -0.000000965 -0.000000704 9 7 -0.000000016 0.000001741 0.000001094 10 6 -0.000002830 0.000002411 0.000002312 11 6 -0.000002424 0.000001313 0.000001500 12 6 -0.000001499 -0.000000415 0.000000116 13 6 0.000000299 -0.000000052 -0.000000125 14 6 0.000000724 -0.000001349 -0.000001005 15 6 0.000002443 -0.000001054 -0.000001245 16 6 0.000000365 -0.000001624 -0.000001191 17 6 -0.000000496 -0.000002726 -0.000001668 18 6 -0.000000021 -0.000001490 -0.000001132 19 6 -0.000000011 0.000001150 0.000000743 20 6 -0.000000012 -0.000000891 -0.000000457 21 6 -0.000000787 -0.000001286 -0.000000660 22 6 -0.000000677 -0.000000700 -0.000000271 23 6 -0.000000084 0.000000530 0.000000314 24 6 0.000000750 0.000000948 0.000000484 25 6 0.000000783 0.000000234 0.000000031 26 6 0.000000490 0.000000369 0.000000102 27 6 0.000001277 0.000001474 0.000000630 28 6 0.000001639 0.000001805 0.000000863 29 6 0.000001199 0.000001162 0.000000451 30 6 0.000000563 -0.000000015 -0.000000173 31 6 0.000000220 -0.000000414 -0.000000234 32 1 -0.000003086 0.000003110 0.000002744 33 1 -0.000002327 0.000000814 0.000001065 34 1 0.000000581 0.000000458 0.000000247 35 1 0.000000360 -0.000001963 -0.000001391 36 1 -0.000000742 -0.000003416 -0.000002035 37 1 -0.000001425 -0.000002146 -0.000001101 38 1 -0.000001377 -0.000001001 -0.000000350 39 1 0.000001337 0.000001828 0.000000893 40 1 0.000001318 0.000000657 0.000000091 41 1 0.000001539 0.000002037 0.000000965 42 1 0.000001502 0.000001471 0.000000611 43 1 0.000000242 -0.000000605 -0.000000459 44 1 -0.000001877 -0.000001002 -0.000000286 45 1 -0.000001776 -0.000000670 -0.000000027 46 1 0.000002787 -0.000000350 -0.000000901 47 1 0.000002821 -0.000001897 -0.000001909 48 1 0.000002719 -0.000000837 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000030 Search for a local minimum. Step number 267 out of a maximum of 270 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 267 DE= -5.18D-11 DEPred=-1.07D-11 R= 4.83D+00 Trust test= 4.83D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.64987573D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001408 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 -0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 -0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R17 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R18 2.93718 -0.00000 0.00000 -0.00000 -0.00000 2.93718 R19 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R20 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R21 2.95361 0.00000 0.00000 0.00000 0.00000 2.95361 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89692 -0.00000 0.00000 -0.00000 -0.00000 2.89692 R24 2.83802 -0.00000 0.00000 -0.00000 -0.00000 2.83802 R25 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R26 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59178 0.00000 0.00000 -0.00000 -0.00000 2.59178 R30 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 0.00000 0.00000 0.00000 0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 -0.00000 -0.00000 2.65137 R34 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 -0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 0.00000 0.00000 0.00000 0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A23 1.87286 0.00000 0.00000 0.00000 0.00000 1.87286 A24 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A25 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A26 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A27 1.93927 0.00000 0.00000 -0.00000 -0.00000 1.93927 A28 1.91431 -0.00000 0.00000 -0.00000 -0.00000 1.91431 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A31 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A33 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A34 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A35 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A36 1.89794 -0.00000 0.00000 -0.00000 -0.00000 1.89794 A37 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A38 1.89268 -0.00000 0.00000 -0.00000 -0.00000 1.89268 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.15464 0.00000 0.00000 0.00000 0.00000 2.15464 A41 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A42 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A43 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.24769 -0.00000 0.00000 -0.00000 -0.00000 2.24769 A45 1.99044 0.00000 0.00000 0.00000 0.00000 1.99044 A46 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A47 2.20905 -0.00000 0.00000 -0.00000 -0.00000 2.20905 A48 2.11581 0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A50 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 A51 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A52 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A53 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A54 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A55 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A56 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A59 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A60 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A61 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A62 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A63 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A66 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A67 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A68 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A70 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A71 2.10210 -0.00000 0.00000 -0.00000 -0.00000 2.10210 A72 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A73 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A74 2.13528 -0.00000 0.00000 -0.00000 -0.00000 2.13528 A75 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A78 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A79 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A82 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 A83 2.14544 0.00000 0.00000 -0.00000 -0.00000 2.14544 A84 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 A85 3.14254 -0.00000 0.00000 -0.00000 -0.00000 3.14254 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D3 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D4 -3.10928 -0.00000 0.00000 0.00000 0.00000 -3.10928 D5 1.27212 -0.00000 0.00000 -0.00000 -0.00000 1.27212 D6 -0.83927 0.00000 0.00000 -0.00000 -0.00000 -0.83927 D7 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D8 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D9 3.06046 0.00000 0.00000 0.00000 0.00000 3.06046 D10 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D11 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D12 -3.05278 -0.00000 0.00000 -0.00000 -0.00000 -3.05278 D13 0.09619 -0.00000 0.00000 -0.00000 -0.00000 0.09619 D14 -1.56141 0.00000 0.00000 0.00000 0.00000 -1.56140 D15 2.58210 0.00000 0.00000 0.00001 0.00001 2.58211 D16 0.53273 0.00000 0.00000 0.00001 0.00001 0.53274 D17 1.47100 0.00000 0.00000 0.00001 0.00001 1.47101 D18 -0.66868 0.00000 0.00000 0.00001 0.00001 -0.66867 D19 -2.71804 0.00000 0.00000 0.00001 0.00001 -2.71803 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D23 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D24 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D25 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D26 -0.00862 -0.00000 0.00000 -0.00000 -0.00000 -0.00862 D27 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D28 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D29 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0.00000 0.00775 D84 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D85 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D86 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D87 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D88 0.01668 0.00000 0.00000 0.00000 0.00000 0.01668 D89 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D90 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00474 -0.00000 0.00000 -0.00000 -0.00000 0.00474 D101 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D102 0.03157 0.00000 0.00000 0.00000 0.00000 0.03157 D103 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.302730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702271 2 9 0 -2.021072 10.794850 2.824871 3 9 0 2.456000 9.486248 0.047734 4 8 0 1.048789 8.394539 4.499217 5 7 0 1.085111 11.153078 5.099841 6 7 0 2.101564 10.866820 5.939413 7 7 0 2.715608 12.471322 4.466382 8 7 0 -0.528667 7.361638 6.475025 9 7 0 3.815388 4.272246 11.916710 10 6 0 3.051863 11.684258 5.520923 11 6 0 1.469575 12.101880 4.227248 12 6 0 -0.145205 10.402452 5.142132 13 6 0 -0.085432 9.167045 4.200851 14 6 0 -1.387756 8.319435 4.369446 15 6 0 -1.374617 7.097055 3.444431 16 6 0 -1.518757 7.871975 5.797057 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743808 11.213989 20 6 0 0.112754 6.453840 8.663788 21 6 0 -0.089396 6.421216 10.051807 22 6 0 0.857898 5.858341 10.892275 23 6 0 2.035993 5.322360 10.351026 24 6 0 2.253845 5.357326 8.966502 25 6 0 1.297093 5.919462 8.134985 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199051 9.328124 2.028192 28 6 0 1.343972 9.807272 0.734076 29 6 0 0.385400 10.606023 0.126388 30 6 0 -0.757883 10.929727 0.851250 31 6 0 -0.900402 10.449181 2.143917 32 1 0 4.021024 11.717448 5.999919 33 1 0 0.817815 12.487732 3.456411 34 1 0 0.858015 7.949087 5.349003 35 1 0 -2.243731 8.952914 4.122442 36 1 0 -2.739549 7.102786 8.976851 37 1 0 -0.985800 6.855618 10.483150 38 1 0 0.698117 5.838331 11.965388 39 1 0 3.166905 4.942158 8.552158 40 1 0 1.457187 5.942081 7.062405 41 1 0 1.969913 8.712421 2.474865 42 1 0 0.533515 10.963861 -0.886768 43 1 0 -1.539961 11.550723 0.427233 44 1 0 -0.972772 11.058203 4.869079 45 1 0 -0.281770 10.076401 6.174459 46 1 0 -0.494571 6.482808 3.647959 47 1 0 -2.270154 6.489644 3.598490 48 1 0 -1.344988 7.410123 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889052 0.000000 3 F 8.733397 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411579 3.866806 5.493764 2.823404 0.000000 6 N 5.907172 5.167367 6.061641 3.048717 1.349074 7 N 7.601610 5.285949 5.338775 4.404490 2.190333 8 N 2.553900 5.228560 7.398127 2.731130 4.344011 9 N 9.345494 12.620228 13.034813 8.925613 10.063298 10 C 7.189294 5.813297 5.928078 3.984777 2.080283 11 C 6.561152 3.982412 5.028210 3.741043 1.345160 12 C 4.052707 3.007084 5.792978 2.422948 1.441841 13 C 4.016827 2.879196 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900263 2.441155 3.831199 15 C 3.744769 3.804661 5.649728 2.944305 5.024138 16 C 1.735872 4.198739 7.173513 2.923996 4.246395 17 C 1.715255 6.298882 9.522402 4.944301 5.868540 18 C 2.542001 6.308367 8.758312 4.030753 5.284956 19 C 8.184973 11.505573 12.144592 7.892482 9.066154 20 C 3.980358 7.582251 9.429883 4.688936 5.977461 21 C 4.701046 8.665371 10.768238 6.001727 6.949242 22 C 6.075625 9.886384 11.546416 6.880402 7.850997 23 C 6.760273 10.151400 11.120801 6.682553 7.904201 24 C 6.290454 9.249931 9.830224 5.534750 7.064542 25 C 4.973134 7.935801 8.914520 4.405277 6.053741 26 C 5.253766 2.376527 3.627470 2.356603 2.962340 27 C 6.423371 3.627006 2.350987 2.645775 3.574698 28 C 7.601942 4.082922 1.345633 4.032275 4.575818 29 C 7.846447 3.620577 2.355305 4.944935 5.052137 30 C 6.923782 2.347130 3.613629 4.795718 4.636490 31 C 5.591255 1.356130 4.072672 3.683523 3.629769 32 H 7.980751 6.887601 6.546455 4.704042 3.122217 33 H 6.737327 3.365111 4.828213 4.230251 2.133918 34 H 4.084736 4.770614 5.746292 0.978242 3.221679 35 H 2.857637 2.264067 6.243010 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787054 37 H 4.427398 8.674017 11.298855 6.505020 7.192834 38 H 6.777672 10.747563 12.586816 7.899423 8.690917 39 H 7.115920 9.693860 9.668474 5.729893 7.404586 40 H 4.910860 7.321499 7.922397 3.570892 5.580734 41 H 6.562428 4.515194 2.593464 2.246669 3.691907 42 H 8.885290 4.508963 2.598573 5.989638 6.014944 43 H 7.364747 2.559586 4.513732 5.765777 5.374234 44 H 4.113811 2.312374 6.121510 3.364315 2.072954 45 H 3.469328 3.842015 6.736500 2.721302 2.045092 46 H 4.222535 4.647729 5.539688 2.600253 5.139531 47 H 3.519095 4.381247 6.627521 3.931326 5.937969 48 H 4.645655 3.477943 4.927408 3.334115 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377213 0.000000 9 N 9.063866 11.132913 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819724 0.000000 11 C 2.203699 1.321466 5.613855 11.222024 2.086058 12 C 2.428840 3.594595 3.342185 9.957942 3.465220 13 C 3.270288 4.339883 2.937315 9.935287 4.233388 14 C 4.596664 5.838250 2.467565 10.020661 5.688423 15 C 5.702622 6.830598 3.157552 10.329337 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980251 7.992143 2.304926 7.760409 7.300746 18 C 5.189654 7.306773 1.376115 6.856585 6.492203 19 C 8.133334 10.263320 6.471872 1.163200 8.976750 20 C 5.554456 7.784803 2.454832 5.389838 6.772979 21 C 6.440147 8.698782 3.724342 4.831487 7.622076 22 C 7.152790 9.406099 4.867706 3.508833 8.222300 23 C 7.085737 9.284318 5.075383 2.592364 8.052058 24 C 6.288162 8.430495 4.238762 3.509920 7.248374 25 C 5.472117 7.641839 2.858100 4.832864 6.568517 26 C 3.967342 4.235142 4.396090 11.257934 4.550650 27 C 4.298809 4.257278 5.160078 11.410079 4.602548 28 C 5.365829 4.786299 6.515091 12.719895 5.417922 29 C 6.066670 5.267329 7.187958 13.816411 6.113397 30 C 5.836934 5.245078 6.664132 13.699681 6.073659 31 C 4.857161 4.749571 5.331943 12.486020 5.343219 32 H 2.100370 2.150389 6.316526 9.512189 1.081578 33 H 3.231201 2.149868 6.099334 12.167838 3.146228 34 H 3.226168 4.967925 1.880402 8.087026 4.335208 35 H 5.083897 6.090365 3.317868 10.925758 6.120402 36 H 6.843271 8.883932 3.348751 7.721524 8.153146 37 H 6.801993 9.024304 4.065722 5.637403 8.015123 38 H 7.972938 10.212832 5.828340 3.488893 9.013663 39 H 6.562241 8.578202 4.881149 3.491349 7.393074 40 H 5.092091 7.138204 2.510732 5.649224 6.155628 41 H 4.081894 4.318743 4.905997 10.595724 4.391003 42 H 7.004637 5.974127 8.264396 14.814771 6.922395 43 H 6.641729 5.939033 7.426099 14.617253 6.859181 44 H 3.260948 3.970292 4.054736 10.892419 4.124868 45 H 2.521962 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843783 2.960711 9.583036 6.568126 47 H 6.614493 7.835276 3.473846 10.542460 7.681383 48 H 6.030953 6.810603 4.158688 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321445 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809518 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159679 4.731834 4.781986 3.914749 4.692567 18 C 6.611851 4.330138 4.227555 3.662337 4.346442 19 C 10.264083 8.881977 8.853048 8.890328 9.230019 20 C 7.309186 5.297182 5.226716 4.916640 5.465133 21 C 8.284070 6.321255 6.463225 6.130107 6.765055 22 C 9.153060 7.397249 7.524131 7.324428 7.873303 23 C 9.153326 7.595889 7.556897 7.515572 7.904609 24 C 8.280375 6.770121 6.534340 6.570257 6.832690 25 C 7.315904 5.579837 5.285412 5.210333 5.525038 26 C 3.187444 2.502642 1.520224 2.534738 3.002056 27 C 3.550035 3.557784 2.529089 3.631871 3.688789 28 C 4.181298 4.690719 3.804158 4.784549 4.699152 29 C 4.497785 5.047838 4.346676 5.135767 5.140032 30 C 4.211042 4.366356 3.844355 4.425841 4.668440 31 C 3.562088 3.092217 2.557152 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520938 4.803423 5.819475 34 H 4.344885 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078762 5.685375 5.840862 4.953359 5.698310 37 H 8.525752 6.466305 6.754305 6.299342 7.053583 38 H 9.985289 8.252224 8.484240 8.258637 8.859307 39 H 8.535068 7.239693 6.881950 7.045994 7.166441 40 H 6.780958 5.113709 4.579144 4.582308 4.737385 41 H 3.848326 3.800558 2.722160 3.875283 3.838665 42 H 5.322072 6.092904 5.430977 6.189673 6.111665 43 H 4.878647 5.049173 4.694440 5.099552 5.382006 44 H 2.732447 1.090612 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181881 2.751038 4.186152 46 H 5.980586 4.209301 2.770958 2.165992 1.092338 47 H 6.773337 4.712570 3.507752 2.172817 1.093009 48 H 5.769073 4.233951 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717062 3.032466 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206008 4.264236 1.429164 2.797475 24 C 5.531850 4.942722 3.759941 2.451644 2.424510 25 C 4.148159 3.760316 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716911 10.206268 6.707142 27 C 4.869414 7.215876 6.518810 10.425980 7.312501 28 C 6.129794 8.516889 7.878090 11.758720 8.697226 29 C 6.577029 8.976719 8.525326 12.815134 9.497481 30 C 5.864280 8.200381 7.933934 12.645332 9.045846 31 C 4.513290 6.828553 6.574300 11.409047 7.713492 32 H 6.746702 7.906517 7.008221 8.765017 7.076464 33 H 5.678326 7.567050 7.153444 11.179730 8.001358 34 H 2.419864 4.139245 3.115772 7.023863 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941900 37 H 4.824572 2.747125 2.727838 4.584666 2.162944 38 H 6.862838 5.078318 4.648633 2.672354 3.409115 39 H 6.174936 5.882341 4.631279 2.673396 3.409616 40 H 3.765878 4.026430 2.680897 4.594088 2.152631 41 H 4.890207 7.112933 6.240174 9.655016 6.844925 42 H 7.644939 10.048281 9.605401 13.830650 10.570262 43 H 6.509120 8.763069 8.638179 13.544644 9.826012 44 H 3.363226 5.083683 4.955437 9.800542 6.064515 45 H 2.555790 3.869162 3.483056 8.044730 4.413089 46 H 2.756332 4.799408 4.170784 8.520716 5.052546 47 H 2.703542 4.533564 4.422011 9.434065 5.597926 48 H 3.435153 5.727330 5.397952 10.191626 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969641 9.001897 8.952577 7.852905 6.652481 27 C 8.630678 9.525111 9.274491 8.063496 6.994391 28 C 10.016988 10.909598 10.633864 9.402273 8.360067 29 C 10.782021 11.775740 11.626898 10.449283 9.323768 30 C 10.267610 11.364501 11.379545 10.294634 9.076259 31 C 8.911620 10.034999 10.112534 9.078763 7.825614 32 H 7.833481 8.262545 7.985589 7.237036 6.752404 33 H 9.006936 9.962053 10.018094 9.125019 8.078423 34 H 5.034714 5.924448 5.771270 4.663890 3.474746 35 H 6.797648 8.063939 8.384045 7.524716 6.151403 36 H 2.939963 4.261352 5.278643 5.289681 4.289927 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396188 2.145271 1.084697 41 H 8.179268 8.957407 8.575010 7.312909 6.347461 42 H 11.860695 12.842018 12.663806 11.466460 10.364412 43 H 11.002201 12.151957 12.249964 11.210274 9.958384 44 H 7.010184 8.165097 8.485535 7.726573 6.498083 45 H 5.332093 6.430293 6.739187 6.041070 4.859693 46 H 6.416949 7.395894 7.258203 6.091585 4.864239 47 H 6.812173 7.961316 8.093343 7.110856 5.799150 48 H 7.819360 8.911868 8.890886 7.766399 6.490071 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518657 5.426511 6.208421 6.996527 7.068752 33 H 3.021513 3.488305 3.856529 3.849268 3.420098 34 H 3.192905 3.611901 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008250 5.060983 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273021 9.075967 10.449141 11.099921 10.460584 38 H 9.977485 10.544072 11.929460 12.766777 12.311227 39 H 8.079418 8.103782 9.386950 10.526620 10.514701 40 H 5.843043 6.072497 7.416217 8.426708 8.268108 41 H 2.146981 1.082975 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735653 3.972483 4.902079 4.954010 4.025622 45 H 3.453067 4.465902 5.684473 6.107763 5.412153 46 H 3.330319 3.686166 4.787798 5.493333 5.259848 47 H 4.009940 4.749546 5.680971 6.004335 5.435865 48 H 2.665377 3.207377 3.967860 4.285570 3.888867 31 32 33 34 35 31 C 0.000000 32 H 6.379474 0.000000 33 H 2.971632 4.162129 0.000000 34 H 4.428892 4.962747 4.917602 0.000000 35 H 2.820978 7.100333 4.723516 3.483239 0.000000 36 H 7.827504 8.709913 8.492804 5.178801 5.218629 37 H 9.080959 8.294880 9.184160 5.563704 6.814664 38 H 10.967065 9.010691 10.799608 6.946756 8.936828 39 H 9.377412 7.290267 9.403219 4.963144 8.061236 40 H 7.075571 6.407574 7.500502 2.706072 5.604043 41 H 3.371138 5.065891 4.067399 3.174849 4.530690 42 H 3.392059 7.756099 4.611531 6.933902 6.070354 43 H 2.137623 7.874464 3.951331 6.553312 4.571485 44 H 2.793323 5.162500 2.691725 3.639878 2.570028 45 H 4.094746 4.608420 3.796233 2.550677 3.053242 46 H 4.261333 7.302313 6.149646 2.621644 3.063677 47 H 4.435081 8.525006 6.747799 3.870364 2.518516 48 H 3.081859 7.766874 5.619702 3.722216 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.325009 0.000000 38 H 4.727341 2.463225 0.000000 39 H 6.303561 4.963367 4.306760 0.000000 40 H 4.756568 4.301654 4.962478 2.478375 0.000000 41 H 8.188149 8.735937 9.997394 7.251287 5.383605 42 H 11.086561 12.184458 13.837488 11.501695 9.447794 43 H 9.711803 11.111822 13.067878 11.482253 9.190499 44 H 5.969976 7.012823 8.966411 8.252757 6.073721 45 H 4.768277 5.425304 7.242671 6.626256 4.572201 46 H 5.815616 6.862954 8.427188 6.311195 3.969911 47 H 5.433511 7.012992 8.901676 7.516326 5.117774 48 H 6.732511 8.112566 9.909021 8.020440 5.636345 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460308 5.950427 4.504917 0.000000 45 H 4.540652 7.163323 6.065252 1.773537 0.000000 46 H 3.524344 6.457596 6.095053 4.759627 4.397999 47 H 4.917463 6.927967 6.017024 4.916231 4.842945 48 H 3.562377 5.190804 4.589625 4.422169 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328931 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9949580840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9405637930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000019 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2849 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2582 478. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000307 -0.000003134 -0.000002003 2 9 -0.000000520 -0.000001481 -0.000000893 3 9 0.000002268 0.000002948 0.000001403 4 8 0.000000628 0.000000832 0.000000386 5 7 -0.000002003 0.000000689 0.000001053 6 7 -0.000002409 0.000001518 0.000001464 7 7 -0.000002822 0.000002372 0.000002183 8 7 0.000000339 -0.000000940 -0.000000730 9 7 0.000000024 0.000001696 0.000001133 10 6 -0.000002780 0.000002250 0.000002186 11 6 -0.000002509 0.000001156 0.000001352 12 6 -0.000001402 -0.000000295 0.000000138 13 6 0.000000098 -0.000000134 -0.000000111 14 6 0.000000836 -0.000001243 -0.000001048 15 6 0.000002382 -0.000001076 -0.000001273 16 6 0.000000522 -0.000001757 -0.000001147 17 6 -0.000000414 -0.000002755 -0.000001652 18 6 0.000000060 -0.000001535 -0.000001083 19 6 -0.000000036 0.000001197 0.000000730 20 6 -0.000000023 -0.000000850 -0.000000543 21 6 -0.000000818 -0.000001306 -0.000000714 22 6 -0.000000840 -0.000000640 -0.000000237 23 6 0.000000093 0.000000423 0.000000360 24 6 0.000000757 0.000000968 0.000000439 25 6 0.000000685 0.000000341 -0.000000005 26 6 0.000000607 0.000000278 0.000000070 27 6 0.000001223 0.000001454 0.000000686 28 6 0.000001557 0.000001859 0.000000829 29 6 0.000001245 0.000001126 0.000000461 30 6 0.000000517 -0.000000006 -0.000000106 31 6 0.000000293 -0.000000422 -0.000000378 32 1 -0.000003080 0.000003104 0.000002762 33 1 -0.000002300 0.000000847 0.000001071 34 1 0.000000554 0.000000501 0.000000134 35 1 0.000000407 -0.000001986 -0.000001380 36 1 -0.000000796 -0.000003389 -0.000002044 37 1 -0.000001410 -0.000002200 -0.000001094 38 1 -0.000001386 -0.000001024 -0.000000327 39 1 0.000001362 0.000001842 0.000000884 40 1 0.000001340 0.000000651 0.000000144 41 1 0.000001545 0.000002033 0.000000974 42 1 0.000001504 0.000001469 0.000000611 43 1 0.000000241 -0.000000603 -0.000000453 44 1 -0.000001853 -0.000001030 -0.000000198 45 1 -0.000001753 -0.000000669 -0.000000060 46 1 0.000002816 -0.000000348 -0.000000888 47 1 0.000002838 -0.000001889 -0.000001904 48 1 0.000002719 -0.000000842 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000027 Search for a local minimum. Step number 268 out of a maximum of 270 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 268 DE= -1.00D-11 DEPred=-5.30D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.30892044D-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= 2.67625262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001222 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 -0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 -0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 -0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.838810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980904 6.702273 2 9 0 -2.021071 10.794855 2.824871 3 9 0 2.455994 9.486238 0.047730 4 8 0 1.048788 8.394541 4.499217 5 7 0 1.085115 11.153079 5.099840 6 7 0 2.101566 10.866821 5.939414 7 7 0 2.715616 12.471316 4.466377 8 7 0 -0.528667 7.361641 6.475027 9 7 0 3.815389 4.272247 11.916711 10 6 0 3.051868 11.684255 5.520921 11 6 0 1.469582 12.101876 4.227243 12 6 0 -0.145202 10.402455 5.142132 13 6 0 -0.085433 9.167047 4.200851 14 6 0 -1.387757 8.319439 4.369448 15 6 0 -1.374620 7.097059 3.444434 16 6 0 -1.518756 7.871979 5.797060 17 6 0 -2.201516 7.295684 8.059296 18 6 0 -0.887686 7.036533 7.763089 19 6 0 3.017361 4.743809 11.213990 20 6 0 0.112754 6.453840 8.663789 21 6 0 -0.089406 6.421195 10.051806 22 6 0 0.857887 5.858320 10.892274 23 6 0 2.035993 5.322361 10.351027 24 6 0 2.253856 5.357348 8.966506 25 6 0 1.297103 5.919483 8.134988 26 6 0 0.058480 9.646033 2.765252 27 6 0 1.199047 9.328121 2.028190 28 6 0 1.343968 9.807266 0.734073 29 6 0 0.385398 10.606018 0.126385 30 6 0 -0.757884 10.929726 0.851248 31 6 0 -0.900402 10.449183 2.143916 32 1 0 4.021028 11.717444 5.999918 33 1 0 0.817824 12.487727 3.456405 34 1 0 0.858015 7.949090 5.349003 35 1 0 -2.243732 8.952919 4.122446 36 1 0 -2.739551 7.102784 8.976851 37 1 0 -0.985819 6.855579 10.483149 38 1 0 0.698098 5.838294 11.965386 39 1 0 3.166924 4.942197 8.552163 40 1 0 1.457206 5.942118 7.062411 41 1 0 1.969909 8.712417 2.474863 42 1 0 0.533512 10.963854 -0.886772 43 1 0 -1.539962 11.550723 0.427231 44 1 0 -0.972769 11.058207 4.869080 45 1 0 -0.281767 10.076404 6.174459 46 1 0 -0.494574 6.482812 3.647959 47 1 0 -2.270158 6.489648 3.598494 48 1 0 -1.344994 7.410127 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889056 0.000000 3 F 8.733396 5.428545 0.000000 4 O 4.624297 4.241342 4.794556 0.000000 5 N 5.411583 3.866807 5.493768 2.823403 0.000000 6 N 5.907175 5.167368 6.061647 3.048718 1.349074 7 N 7.601614 5.285950 5.338777 4.404485 2.190333 8 N 2.553900 5.228562 7.398126 2.731131 4.344011 9 N 9.345495 12.620231 13.034814 8.925615 10.063299 10 C 7.189297 5.813298 5.928083 3.984775 2.080283 11 C 6.561157 3.982412 5.028210 3.741039 1.345160 12 C 4.052712 3.007085 5.792980 2.422948 1.441841 13 C 4.016829 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985714 5.900262 2.441154 3.831199 15 C 3.744766 3.804662 5.649724 2.944306 5.024138 16 C 1.735873 4.198741 7.173512 2.923996 4.246396 17 C 1.715255 6.298886 9.522401 4.944303 5.868545 18 C 2.542001 6.308371 8.758311 4.030754 5.284959 19 C 8.184974 11.505576 12.144593 7.892484 9.066155 20 C 3.980358 7.582254 9.429883 4.688938 5.977463 21 C 4.701045 8.665381 10.768245 6.001736 6.949259 22 C 6.075625 9.886393 11.546423 6.880410 7.851013 23 C 6.760274 10.151403 11.120801 6.682556 7.904202 24 C 6.290455 9.249927 9.830217 5.534744 7.064528 25 C 4.973136 7.935797 8.914512 4.405270 6.053725 26 C 5.253767 2.376527 3.627470 2.356602 2.962341 27 C 6.423370 3.627006 2.350987 2.645774 3.574700 28 C 7.601942 4.082922 1.345633 4.032274 4.575821 29 C 7.846448 3.620577 2.355305 4.944934 5.052141 30 C 6.923784 2.347130 3.613629 4.795718 4.636493 31 C 5.591258 1.356130 4.072672 3.683523 3.629770 32 H 7.980754 6.887602 6.546462 4.704041 3.122217 33 H 6.737333 3.365111 4.828209 4.230245 2.133918 34 H 4.084737 4.770614 5.746291 0.978242 3.221677 35 H 2.857637 2.264069 6.243009 3.360719 4.108190 36 H 2.451636 7.210718 10.602063 6.005777 6.787059 37 H 4.427397 8.674034 11.298868 6.505035 7.192864 38 H 6.777671 10.747576 12.586828 7.899434 8.690941 39 H 7.115922 9.693852 9.668460 5.729882 7.404561 40 H 4.910863 7.321490 7.922381 3.570875 5.580703 41 H 6.562427 4.515194 2.593464 2.246668 3.691910 42 H 8.885291 4.508963 2.598573 5.989637 6.014947 43 H 7.364749 2.559586 4.513732 5.765777 5.374237 44 H 4.113816 2.312376 6.121513 3.364315 2.072954 45 H 3.469333 3.842016 6.736501 2.721301 2.045092 46 H 4.222533 4.647729 5.539682 2.600253 5.139530 47 H 3.519091 4.381249 6.627518 3.931325 5.937969 48 H 4.645652 3.477942 4.927406 3.334117 5.217047 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414895 6.377211 0.000000 9 N 9.063867 11.132911 7.617552 0.000000 10 C 1.321517 1.358158 5.693465 9.819723 0.000000 11 C 2.203699 1.321466 5.613854 11.222024 2.086058 12 C 2.428840 3.594595 3.342185 9.957944 3.465220 13 C 3.270290 4.339881 2.937316 9.935289 4.233388 14 C 4.596665 5.838249 2.467565 10.020662 5.688422 15 C 5.702623 6.830596 3.157553 10.329339 6.704325 16 C 4.700647 6.391755 1.303979 8.880389 5.958214 17 C 5.980254 7.992148 2.304925 7.760410 7.300750 18 C 5.189656 7.306775 1.376115 6.856586 6.492205 19 C 8.133334 10.263318 6.471873 1.163200 8.976749 20 C 5.554457 7.784804 2.454832 5.389839 6.772979 21 C 6.440165 8.698801 3.724344 4.831487 7.622095 22 C 7.152807 9.406116 4.867708 3.508833 8.222317 23 C 7.085737 9.284317 5.075384 2.592364 8.052057 24 C 6.288145 8.430476 4.238761 3.509921 7.248354 25 C 5.472099 7.641819 2.858099 4.832865 6.568496 26 C 3.967345 4.235142 4.396091 11.257937 4.550652 27 C 4.298815 4.257278 5.160077 11.410081 4.602552 28 C 5.365835 4.786301 6.515090 12.719896 5.417927 29 C 6.066675 5.267332 7.187959 13.816413 6.113401 30 C 5.836938 5.245080 6.664133 13.699684 6.073663 31 C 4.857164 4.749573 5.331944 12.486022 5.343221 32 H 2.100370 2.150389 6.316524 9.512186 1.081578 33 H 3.231201 2.149868 6.099334 12.167838 3.146228 34 H 3.226169 4.967921 1.880402 8.087028 4.335206 35 H 5.083897 6.090365 3.317868 10.925759 6.120401 36 H 6.843275 8.883938 3.348751 7.721525 8.153150 37 H 6.802025 9.024337 4.065726 5.637402 8.015157 38 H 7.972964 10.212859 5.828343 3.488893 9.013691 39 H 6.562212 8.578168 4.881147 3.491350 7.393038 40 H 5.092055 7.138166 2.510729 5.649224 6.155589 41 H 4.081900 4.318742 4.905996 10.595726 4.391006 42 H 7.004643 5.974130 8.264396 14.814773 6.922400 43 H 6.641732 5.939035 7.426100 14.617255 6.859185 44 H 3.260948 3.970294 4.054737 10.892420 4.124868 45 H 2.521960 4.199696 2.742488 9.135009 3.758380 46 H 5.586613 6.843779 2.960713 9.583039 6.568124 47 H 6.614493 7.835274 3.473845 10.542461 7.681382 48 H 6.030956 6.810602 4.158689 11.273446 6.881578 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321443 1.554289 0.000000 14 C 4.742513 2.545573 1.562982 0.000000 15 C 5.809515 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952777 2.505893 1.501818 2.481154 17 C 7.159684 4.731839 4.781988 3.914749 4.692565 18 C 6.611854 4.330142 4.227557 3.662338 4.346441 19 C 10.264083 8.881979 8.853050 8.890330 9.230022 20 C 7.309188 5.297185 5.226718 4.916641 5.465133 21 C 8.284088 6.321269 6.463234 6.130110 6.765053 22 C 9.153076 7.397262 7.524139 7.324431 7.873302 23 C 9.153326 7.595891 7.556899 7.515573 7.904611 24 C 8.280359 6.770112 6.534336 6.570256 6.832694 25 C 7.315887 5.579827 5.285406 5.210332 5.525042 26 C 3.187443 2.502643 1.520224 2.534738 3.002055 27 C 3.550033 3.557785 2.529089 3.631870 3.688787 28 C 4.181298 4.690721 3.804158 4.784548 4.699149 29 C 4.497786 5.047840 4.346676 5.135767 5.140030 30 C 4.211043 4.366358 3.844356 4.425841 4.668438 31 C 3.562088 3.092218 2.557153 3.118704 3.626702 32 H 3.130502 4.452243 5.157925 6.592407 7.549271 33 H 1.080677 2.849115 3.520935 4.803421 5.819472 34 H 4.344881 2.658617 1.921397 2.477938 3.055814 35 H 4.869868 2.746769 2.170312 1.093160 2.158534 36 H 8.078768 5.685379 5.840865 4.953358 5.698308 37 H 8.525783 6.466330 6.754320 6.299348 7.053580 38 H 9.985314 8.252243 8.484251 8.258641 8.859305 39 H 8.535040 7.239676 6.881940 7.045991 7.166447 40 H 6.780925 5.113686 4.579129 4.582305 4.737392 41 H 3.848324 3.800559 2.722160 3.875281 3.838662 42 H 5.322074 6.092906 5.430977 6.189673 6.111662 43 H 4.878649 5.049175 4.694441 5.099552 5.382005 44 H 2.732449 1.090612 2.193258 2.814729 4.228688 45 H 3.310801 1.091172 2.181881 2.751037 4.186152 46 H 5.980582 4.209301 2.770958 2.165992 1.092338 47 H 6.773336 4.712570 3.507752 2.172817 1.093009 48 H 5.769071 4.233952 2.815176 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726898 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717063 3.032464 2.500824 3.717028 1.403042 22 C 5.971974 4.410411 3.771871 2.451319 2.424049 23 C 6.314699 5.206008 4.264237 1.429164 2.797476 24 C 5.531850 4.942723 3.759942 2.451644 2.424511 25 C 4.148158 3.760318 2.481816 3.717762 1.402801 26 C 3.850558 6.217606 5.716912 10.206270 6.707143 27 C 4.869413 7.215876 6.518810 10.425982 7.312502 28 C 6.129793 8.516889 7.878090 11.758721 8.697226 29 C 6.577030 8.976720 8.525327 12.815136 9.497482 30 C 5.864281 8.200384 7.933936 12.645334 9.045848 31 C 4.513292 6.828556 6.574302 11.409050 7.713494 32 H 6.746701 7.906520 7.008222 8.765015 7.076464 33 H 5.678327 7.567056 7.153447 11.179730 8.001360 34 H 2.419864 4.139246 3.115773 7.023865 3.712006 35 H 2.120932 4.271651 4.331937 9.781907 5.694051 36 H 3.491858 1.081017 2.215178 6.611475 2.941901 37 H 4.824575 2.747121 2.727838 4.584665 2.162944 38 H 6.862840 5.078315 4.648633 2.672354 3.409116 39 H 6.174935 5.882344 4.631279 2.673397 3.409616 40 H 3.765877 4.026434 2.680898 4.594088 2.152632 41 H 4.890206 7.112933 6.240174 9.655017 6.844925 42 H 7.644939 10.048282 9.605402 13.830651 10.570263 43 H 6.509122 8.763072 8.638182 13.544647 9.826015 44 H 3.363227 5.083688 4.955440 9.800544 6.064517 45 H 2.555791 3.869167 3.483059 8.044731 4.413092 46 H 2.756332 4.799407 4.170784 8.520719 5.052547 47 H 2.703541 4.533559 4.422008 9.434065 5.597924 48 H 3.435153 5.727328 5.397952 10.191629 6.504265 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792942 2.430696 1.401995 0.000000 25 C 2.418329 2.792718 2.411088 1.386648 0.000000 26 C 7.969650 9.001905 8.952579 7.852900 6.652475 27 C 8.630686 9.525119 9.274492 8.063490 6.994384 28 C 10.016996 10.909606 10.633865 9.402267 8.360060 29 C 10.782030 11.775748 11.626900 10.449277 9.323762 30 C 10.267619 11.364510 11.379548 10.294629 9.076254 31 C 8.911629 10.035008 10.112537 9.078759 7.825609 32 H 7.833501 8.262563 7.985587 7.237013 6.752381 33 H 9.006953 9.962068 10.018095 9.125004 8.078408 34 H 5.034723 5.924456 5.771273 4.663885 3.474740 35 H 6.797651 8.063942 8.384046 7.524715 6.151401 36 H 2.939959 4.261350 5.278645 5.289685 4.289931 37 H 1.085496 2.135688 3.391101 3.878195 3.406151 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878150 3.412777 2.158574 1.085229 2.150664 40 H 3.399707 3.877378 3.396188 2.145270 1.084697 41 H 8.179276 8.957414 8.575011 7.312902 6.347453 42 H 11.860703 12.842026 12.663808 11.466454 10.364406 43 H 11.002210 12.151965 12.249967 11.210270 9.958379 44 H 7.010197 8.165108 8.485536 7.726565 6.498073 45 H 5.332109 6.430305 6.739189 6.041060 4.859681 46 H 6.416948 7.395894 7.258206 6.091591 4.864245 47 H 6.812165 7.961310 8.093343 7.110861 5.799156 48 H 7.819359 8.911869 8.890889 7.766403 6.490075 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518659 5.426515 6.208427 6.996532 7.068756 33 H 3.021509 3.488300 3.856525 3.849266 3.420097 34 H 3.192904 3.611900 4.998655 5.878637 5.632506 35 H 2.760899 4.047148 5.008250 5.060984 4.100762 36 H 7.271936 8.291475 9.588156 10.018418 9.197712 37 H 8.273036 9.075981 10.449155 11.099936 10.460600 38 H 9.977497 10.544083 11.929471 12.766789 12.311240 39 H 8.079408 8.103770 9.386938 10.526609 10.514691 40 H 5.843029 6.072482 7.416202 8.426695 8.268095 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735654 3.972486 4.902082 4.954013 4.025625 45 H 3.453068 4.465902 5.684474 6.107765 5.412155 46 H 3.330316 3.686161 4.787793 5.493329 5.259845 47 H 4.009939 4.749544 5.680969 6.004333 5.435865 48 H 2.665376 3.207376 3.967857 4.285568 3.888866 31 32 33 34 35 31 C 0.000000 32 H 6.379476 0.000000 33 H 2.971631 4.162129 0.000000 34 H 4.428891 4.962746 4.917598 0.000000 35 H 2.820979 7.100333 4.723516 3.483238 0.000000 36 H 7.827506 8.709917 8.492811 5.178802 5.218628 37 H 9.080974 8.294915 9.184190 5.563717 6.814669 38 H 10.967077 9.010720 10.799632 6.946766 8.936832 39 H 9.377402 7.290228 9.403193 4.963134 8.061233 40 H 7.075560 6.407532 7.500472 2.706055 5.604039 41 H 3.371138 5.065895 4.067394 3.174847 4.530689 42 H 3.392059 7.756106 4.611530 6.933902 6.070354 43 H 2.137623 7.874468 3.951332 6.553311 4.571487 44 H 2.793326 5.162500 2.691728 3.639877 2.570029 45 H 4.094747 4.608419 3.796234 2.550676 3.053242 46 H 4.261331 7.302312 6.149641 2.621644 3.063677 47 H 4.435081 8.525005 6.747797 3.870363 2.518517 48 H 3.081857 7.766875 5.619698 3.722217 2.482591 36 37 38 39 40 36 H 0.000000 37 H 2.324999 0.000000 38 H 4.727336 2.463224 0.000000 39 H 6.303566 4.963367 4.306760 0.000000 40 H 4.756574 4.301655 4.962478 2.478375 0.000000 41 H 8.188149 8.735950 9.997405 7.251274 5.383587 42 H 11.086562 12.184473 13.837500 11.501683 9.447780 43 H 9.711806 11.111838 13.067891 11.482243 9.190488 44 H 5.969981 7.012847 8.966429 8.252741 6.073701 45 H 4.768283 5.425331 7.242690 6.626238 4.572178 46 H 5.815615 6.862951 8.427186 6.311203 3.969922 47 H 5.433506 7.012981 8.901667 7.516335 5.117787 48 H 6.732508 8.112565 9.909020 8.020446 5.636351 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460310 5.950430 4.504920 0.000000 45 H 4.540652 7.163325 6.065253 1.773537 0.000000 46 H 3.524340 6.457591 6.095051 4.759627 4.397999 47 H 4.917460 6.927965 6.017024 4.916232 4.842945 48 H 3.562376 5.190802 4.589623 4.422170 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9947569199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9403626410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= -0.000014 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2393 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3028 2459. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000157 -0.000003192 -0.000002012 2 9 -0.000000462 -0.000001533 -0.000000853 3 9 0.000002234 0.000002963 0.000001421 4 8 0.000000674 0.000000799 0.000000366 5 7 -0.000002119 0.000000696 0.000000918 6 7 -0.000002253 0.000001378 0.000001487 7 7 -0.000002895 0.000002179 0.000002192 8 7 0.000000524 -0.000000976 -0.000000744 9 7 -0.000000024 0.000001741 0.000001087 10 6 -0.000002792 0.000002469 0.000002181 11 6 -0.000002321 0.000001356 0.000001407 12 6 -0.000001513 -0.000000403 0.000000099 13 6 0.000000241 -0.000000113 -0.000000102 14 6 0.000000771 -0.000001315 -0.000001013 15 6 0.000002415 -0.000001058 -0.000001251 16 6 0.000000256 -0.000001602 -0.000001248 17 6 -0.000000479 -0.000002712 -0.000001718 18 6 -0.000000106 -0.000001523 -0.000000954 19 6 0.000000107 0.000001087 0.000000850 20 6 -0.000000018 -0.000000870 -0.000000499 21 6 -0.000000799 -0.000001287 -0.000000645 22 6 -0.000000773 -0.000000651 -0.000000250 23 6 -0.000000096 0.000000534 0.000000282 24 6 0.000000763 0.000000944 0.000000422 25 6 0.000000775 0.000000250 0.000000012 26 6 0.000000504 0.000000350 0.000000102 27 6 0.000001310 0.000001459 0.000000612 28 6 0.000001611 0.000001831 0.000000844 29 6 0.000001223 0.000001145 0.000000459 30 6 0.000000564 -0.000000012 -0.000000170 31 6 0.000000192 -0.000000386 -0.000000285 32 1 -0.000003110 0.000003095 0.000002751 33 1 -0.000002325 0.000000810 0.000001083 34 1 0.000000574 0.000000462 0.000000230 35 1 0.000000370 -0.000001959 -0.000001390 36 1 -0.000000733 -0.000003404 -0.000002065 37 1 -0.000001414 -0.000002149 -0.000001099 38 1 -0.000001368 -0.000000997 -0.000000339 39 1 0.000001348 0.000001815 0.000000888 40 1 0.000001322 0.000000645 0.000000078 41 1 0.000001542 0.000002033 0.000000973 42 1 0.000001502 0.000001469 0.000000618 43 1 0.000000240 -0.000000606 -0.000000452 44 1 -0.000001889 -0.000000999 -0.000000273 45 1 -0.000001775 -0.000000684 -0.000000004 46 1 0.000002809 -0.000000357 -0.000000894 47 1 0.000002829 -0.000001890 -0.000001906 48 1 0.000002721 -0.000000833 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000032 Search for a local minimum. Step number 269 out of a maximum of 270 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 269 DE= -2.41D-11 DEPred=-3.84D-12 R= 6.28D+00 Trust test= 6.28D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.13894631D-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= 2.67625258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001692 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 3.28032 -0.00000 0.00000 -0.00000 -0.00000 3.28032 R2 3.24136 -0.00000 0.00000 0.00000 0.00000 3.24136 R3 2.56271 0.00000 0.00000 -0.00000 -0.00000 2.56271 R4 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R5 2.65387 0.00000 0.00000 -0.00000 -0.00000 2.65387 R6 1.84861 0.00000 0.00000 0.00000 0.00000 1.84861 R7 2.54938 0.00000 0.00000 -0.00000 -0.00000 2.54938 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.72468 0.00000 0.00000 0.00000 0.00000 2.72468 R10 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R11 2.56655 -0.00000 0.00000 -0.00000 -0.00000 2.56655 R12 2.49721 -0.00000 0.00000 -0.00000 -0.00000 2.49721 R13 2.46416 0.00000 0.00000 0.00000 0.00000 2.46416 R14 2.60048 0.00000 0.00000 -0.00000 -0.00000 2.60048 R15 2.19813 -0.00000 0.00000 -0.00000 -0.00000 2.19813 R16 2.04389 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2.65091 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65110 0.00000 0.00000 -0.00000 -0.00000 2.65110 R38 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R39 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R40 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R44 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R45 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R46 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R47 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R51 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.56419 0.00000 0.00000 0.00000 0.00000 1.56419 A2 1.85202 0.00000 0.00000 0.00000 0.00000 1.85202 A3 1.91561 -0.00000 0.00000 -0.00000 -0.00000 1.91561 A4 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A5 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 0.00000 0.00000 -0.00000 -0.00000 1.78436 A8 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A9 2.01120 0.00000 0.00000 0.00000 0.00000 2.01120 A10 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A11 2.15068 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A12 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21172 0.00000 0.00000 0.00000 0.00000 2.21172 A15 1.94251 0.00000 0.00000 -0.00000 -0.00000 1.94251 A16 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A17 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A18 1.93421 -0.00000 0.00000 -0.00000 -0.00000 1.93421 A19 1.91798 -0.00000 0.00000 0.00000 0.00000 1.91798 A20 1.89817 0.00000 0.00000 0.00000 0.00000 1.89817 A21 1.91730 0.00000 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-1.06305 D48 -0.03596 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D49 -3.13775 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D50 2.03923 0.00000 0.00000 -0.00000 -0.00000 2.03922 D51 -1.06257 0.00000 0.00000 -0.00000 -0.00000 -1.06257 D52 -2.14259 -0.00000 0.00000 -0.00000 -0.00000 -2.14260 D53 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D54 1.00506 -0.00000 0.00000 0.00000 0.00000 1.00506 D55 3.10196 -0.00000 0.00000 0.00000 0.00000 3.10196 D56 -1.08613 -0.00000 0.00000 0.00000 0.00000 -1.08613 D57 -1.11437 0.00000 0.00000 0.00000 0.00000 -1.11437 D58 0.98253 0.00000 0.00000 0.00000 0.00000 0.98253 D59 3.07763 0.00000 0.00000 0.00000 0.00000 3.07763 D60 3.09114 -0.00000 0.00000 0.00000 0.00000 3.09114 D61 -1.09515 -0.00000 0.00000 0.00000 0.00000 -1.09515 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33854 -0.00000 0.00000 -0.00000 -0.00000 2.33853 D64 -0.80428 -0.00000 0.00000 -0.00000 -0.00000 -0.80428 D65 -1.81029 -0.00000 0.00000 -0.00001 -0.00001 -1.81029 D66 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0.00000 0.03157 D103 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D104 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D105 -0.02852 -0.00000 0.00000 -0.00000 -0.00000 -0.02852 D106 3.10166 -0.00000 0.00000 -0.00000 -0.00000 3.10166 D107 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13147 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D112 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D113 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D117 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D118 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D121 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D122 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D123 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.163653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980903 6.702271 2 9 0 -2.021073 10.794848 2.824870 3 9 0 2.456003 9.486253 0.047736 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085110 11.153078 5.099841 6 7 0 2.101563 10.866819 5.939412 7 7 0 2.715605 12.471325 4.466384 8 7 0 -0.528668 7.361636 6.475024 9 7 0 3.815389 4.272246 11.916709 10 6 0 3.051861 11.684260 5.520923 11 6 0 1.469572 12.101881 4.227250 12 6 0 -0.145206 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319434 4.369445 15 6 0 -1.374616 7.097054 3.444431 16 6 0 -1.518757 7.871974 5.797057 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743807 11.213988 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089392 6.421224 10.051808 22 6 0 0.857902 5.858349 10.892275 23 6 0 2.035993 5.322360 10.351025 24 6 0 2.253841 5.357318 8.966500 25 6 0 1.297089 5.919454 8.134983 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328126 2.028193 28 6 0 1.343974 9.807275 0.734077 29 6 0 0.385402 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900402 10.449181 2.143916 32 1 0 4.021022 11.717450 5.999919 33 1 0 0.817811 12.487734 3.456414 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243732 8.952912 4.122441 36 1 0 -2.739549 7.102787 8.976851 37 1 0 -0.985792 6.855633 10.483151 38 1 0 0.698124 5.838346 11.965389 39 1 0 3.166898 4.942144 8.552156 40 1 0 1.457180 5.942067 7.062403 41 1 0 1.969915 8.712423 2.474866 42 1 0 0.533517 10.963864 -0.886767 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972773 11.058201 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494570 6.482807 3.647958 47 1 0 -2.270153 6.489642 3.598488 48 1 0 -1.344986 7.410122 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411578 3.866807 5.493762 2.823404 0.000000 6 N 5.907171 5.167367 6.061637 3.048716 1.349074 7 N 7.601608 5.285949 5.338774 4.404491 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344011 9 N 9.345494 12.620228 13.034812 8.925612 10.063297 10 C 7.189293 5.813297 5.928074 3.984777 2.080283 11 C 6.561150 3.982412 5.028210 3.741045 1.345160 12 C 4.052706 3.007085 5.792977 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744770 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298881 9.522402 4.944301 5.868539 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066153 20 C 3.980358 7.582250 9.429883 4.688935 5.977460 21 C 4.701046 8.665368 10.768235 6.001724 6.949235 22 C 6.075626 9.886382 11.546413 6.880399 7.850992 23 C 6.760273 10.151400 11.120800 6.682553 7.904200 24 C 6.290453 9.249932 9.830225 5.534752 7.064547 25 C 4.973134 7.935803 8.914522 4.405280 6.053746 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575816 29 C 7.846447 3.620577 2.355305 4.944935 5.052136 30 C 6.923782 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980751 6.887601 6.546450 4.704043 3.122217 33 H 6.737325 3.365111 4.828214 4.230253 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221679 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787052 37 H 4.427398 8.674012 11.298850 6.505015 7.192822 38 H 6.777673 10.747560 12.586812 7.899418 8.690908 39 H 7.115919 9.693864 9.668478 5.729898 7.404595 40 H 4.910859 7.321503 7.922402 3.570899 5.580745 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364746 2.559586 4.513732 5.765777 5.374234 44 H 4.113809 2.312374 6.121509 3.364315 2.072953 45 H 3.469327 3.842015 6.736499 2.721303 2.045092 46 H 4.222535 4.647729 5.539690 2.600253 5.139531 47 H 3.519097 4.381246 6.627523 3.931325 5.937969 48 H 4.645656 3.477942 4.927410 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377214 0.000000 9 N 9.063866 11.132913 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222024 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020661 5.688423 15 C 5.702621 6.830599 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980250 7.992141 2.304926 7.760409 7.300745 18 C 5.189653 7.306773 1.376115 6.856585 6.492203 19 C 8.133333 10.263320 6.471872 1.163200 8.976751 20 C 5.554455 7.784803 2.454832 5.389838 6.772979 21 C 6.440140 8.698775 3.724341 4.831487 7.622069 22 C 7.152784 9.406093 4.867705 3.508834 8.222294 23 C 7.085736 9.284319 5.075383 2.592364 8.052058 24 C 6.288168 8.430502 4.238762 3.509920 7.248381 25 C 5.472124 7.641847 2.858101 4.832864 6.568525 26 C 3.967340 4.235142 4.396090 11.257933 4.550649 27 C 4.298806 4.257277 5.160078 11.410078 4.602546 28 C 5.365826 4.786298 6.515091 12.719893 5.417919 29 C 6.066667 5.267328 7.187958 13.816410 6.113394 30 C 5.836932 5.245077 6.664132 13.699680 6.073657 31 C 4.857160 4.749571 5.331943 12.486019 5.343218 32 H 2.100370 2.150389 6.316527 9.512189 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226168 4.967927 1.880402 8.087025 4.335209 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843270 8.883930 3.348751 7.721523 8.153144 37 H 6.801981 9.024291 4.065720 5.637403 8.015110 38 H 7.972928 10.212821 5.828339 3.488893 9.013652 39 H 6.562252 8.578215 4.881150 3.491349 7.393087 40 H 5.092104 7.138218 2.510733 5.649224 6.155643 41 H 4.081891 4.318743 4.905997 10.595723 4.391000 42 H 7.004634 5.974125 8.264396 14.814770 6.922392 43 H 6.641728 5.939032 7.426099 14.617252 6.859180 44 H 3.260949 3.970292 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843785 2.960710 9.583035 6.568126 47 H 6.614492 7.835276 3.473846 10.542460 7.681383 48 H 6.030952 6.810604 4.158687 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731833 4.781985 3.914749 4.692568 18 C 6.611851 4.330137 4.227554 3.662337 4.346442 19 C 10.264084 8.881976 8.853047 8.890328 9.230019 20 C 7.309186 5.297181 5.226715 4.916640 5.465133 21 C 8.284064 6.321249 6.463222 6.130106 6.765056 22 C 9.153054 7.397245 7.524128 7.324427 7.873304 23 C 9.153326 7.595888 7.556896 7.515572 7.904609 24 C 8.280381 6.770124 6.534342 6.570258 6.832689 25 C 7.315910 5.579842 5.285414 5.210334 5.525037 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690719 3.804158 4.784550 4.699154 29 C 4.497784 5.047838 4.346676 5.135768 5.140033 30 C 4.211042 4.366356 3.844355 4.425841 4.668440 31 C 3.562088 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344886 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078759 5.685373 5.840862 4.953359 5.698311 37 H 8.525740 6.466296 6.754300 6.299341 7.053584 38 H 9.985280 8.252218 8.484235 8.258636 8.859308 39 H 8.535079 7.239699 6.881954 7.045994 7.166439 40 H 6.780971 5.113717 4.579150 4.582309 4.737382 41 H 3.848327 3.800558 2.722160 3.875284 3.838666 42 H 5.322072 6.092904 5.430977 6.189674 6.111666 43 H 4.878647 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980587 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716910 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425979 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864281 8.200381 7.933934 12.645331 9.045845 31 C 4.513290 6.828553 6.574299 11.409047 7.713491 32 H 6.746702 7.906516 7.008221 8.765018 7.076464 33 H 5.678326 7.567048 7.153443 11.179730 8.001357 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605401 13.830649 10.570262 43 H 6.509120 8.763069 8.638179 13.544644 9.826012 44 H 3.363225 5.083681 4.955436 9.800542 6.064514 45 H 2.555789 3.869160 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170784 8.520715 5.052546 47 H 2.703542 4.533566 4.422012 9.434065 5.597927 48 H 3.435154 5.727331 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969638 9.001894 8.952577 7.852906 6.652483 27 C 8.630675 9.525108 9.274490 8.063498 6.994393 28 C 10.016985 10.909595 10.633863 9.402275 8.360070 29 C 10.782018 11.775737 11.626897 10.449285 9.323771 30 C 10.267607 11.364498 11.379545 10.294635 9.076261 31 C 8.911617 10.034996 10.112534 9.078765 7.825616 32 H 7.833474 8.262539 7.985590 7.237045 6.752412 33 H 9.006929 9.962047 10.018094 9.125024 8.078429 34 H 5.034711 5.924445 5.771269 4.663891 3.474749 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939964 4.261353 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179265 8.957404 8.575009 7.312911 6.347464 42 H 11.860691 12.842014 12.663805 11.466462 10.364414 43 H 11.002198 12.151954 12.249964 11.210276 9.958386 44 H 7.010179 8.165093 8.485534 7.726576 6.498087 45 H 5.332088 6.430288 6.739187 6.041074 4.859698 46 H 6.416950 7.395894 7.258202 6.091583 4.864237 47 H 6.812175 7.961318 8.093343 7.110854 5.799148 48 H 7.819360 8.911868 8.890886 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426508 6.208417 6.996524 7.068750 33 H 3.021515 3.488306 3.856530 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273015 9.075962 10.449136 11.099916 10.460579 38 H 9.977481 10.544067 11.929455 12.766772 12.311223 39 H 8.079422 8.103786 9.386955 10.526624 10.514705 40 H 5.843048 6.072503 7.416223 8.426713 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686168 4.787800 5.493335 5.259849 47 H 4.009940 4.749547 5.680973 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962748 4.917604 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709911 8.492802 5.178800 5.218629 37 H 9.080953 8.294867 9.184148 5.563699 6.814662 38 H 10.967060 9.010680 10.799599 6.946752 8.936827 39 H 9.377415 7.290282 9.403229 4.963148 8.061237 40 H 7.075576 6.407590 7.500513 2.706079 5.604044 41 H 3.371138 5.065888 4.067401 3.174849 4.530690 42 H 3.392059 7.756096 4.611531 6.933903 6.070355 43 H 2.137623 7.874463 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261333 7.302313 6.149648 2.621643 3.063677 47 H 4.435081 8.525006 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619703 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325013 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735932 9.997390 7.251292 5.383611 42 H 11.086561 12.184453 13.837483 11.501699 9.447799 43 H 9.711803 11.111817 13.067874 11.482257 9.190504 44 H 5.969975 7.012814 8.966405 8.252763 6.073729 45 H 4.768275 5.425294 7.242664 6.626263 4.572211 46 H 5.815617 6.862955 8.427189 6.311192 3.969907 47 H 5.433513 7.012996 8.901679 7.516323 5.117769 48 H 6.732512 8.112566 9.909021 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524347 6.457597 6.095054 4.759627 4.398000 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190806 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9950008273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9406065331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107609.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2430 95. Error on total polarization charges = 0.00933 SCF Done: E(RAPFD) = -1794.26090529 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000295 -0.000003123 -0.000002016 2 9 -0.000000471 -0.000001494 -0.000000915 3 9 0.000002272 0.000002943 0.000001402 4 8 0.000000668 0.000000841 0.000000385 5 7 -0.000002061 0.000000774 0.000000988 6 7 -0.000002361 0.000001499 0.000001542 7 7 -0.000002898 0.000002357 0.000002173 8 7 0.000000380 -0.000000958 -0.000000704 9 7 0.000000067 0.000001668 0.000001172 10 6 -0.000002753 0.000002246 0.000002174 11 6 -0.000002479 0.000001141 0.000001319 12 6 -0.000001399 -0.000000282 0.000000112 13 6 0.000000066 -0.000000124 -0.000000104 14 6 0.000000849 -0.000001232 -0.000001042 15 6 0.000002359 -0.000001108 -0.000001293 16 6 0.000000414 -0.000001741 -0.000001161 17 6 -0.000000312 -0.000002763 -0.000001726 18 6 0.000000020 -0.000001562 -0.000000968 19 6 -0.000000180 0.000001285 0.000000604 20 6 -0.000000052 -0.000000803 -0.000000652 21 6 -0.000000760 -0.000001351 -0.000000655 22 6 -0.000000742 -0.000000682 -0.000000263 23 6 0.000000084 0.000000428 0.000000352 24 6 0.000000734 0.000000963 0.000000551 25 6 0.000000740 0.000000317 0.000000046 26 6 0.000000630 0.000000271 0.000000028 27 6 0.000001222 0.000001442 0.000000706 28 6 0.000001562 0.000001856 0.000000829 29 6 0.000001257 0.000001120 0.000000445 30 6 0.000000505 -0.000000002 -0.000000091 31 6 0.000000213 -0.000000397 -0.000000337 32 1 -0.000003073 0.000003100 0.000002774 33 1 -0.000002278 0.000000841 0.000001104 34 1 0.000000549 0.000000494 0.000000139 35 1 0.000000416 -0.000001980 -0.000001381 36 1 -0.000000817 -0.000003385 -0.000002031 37 1 -0.000001441 -0.000002205 -0.000001089 38 1 -0.000001398 -0.000001030 -0.000000367 39 1 0.000001341 0.000001870 0.000000885 40 1 0.000001346 0.000000659 0.000000136 41 1 0.000001540 0.000002035 0.000000974 42 1 0.000001504 0.000001471 0.000000605 43 1 0.000000240 -0.000000602 -0.000000452 44 1 -0.000001852 -0.000001041 -0.000000183 45 1 -0.000001747 -0.000000689 -0.000000054 46 1 0.000002826 -0.000000347 -0.000000884 47 1 0.000002844 -0.000001882 -0.000001900 48 1 0.000002720 -0.000000837 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000039 Search for a local minimum. Step number 270 out of a maximum of 270 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 270 DE= 2.14D-11 DEPred=-7.16D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00268 0.00303 0.00356 0.00484 0.00729 Eigenvalues --- 0.00879 0.00979 0.01510 0.01606 0.01656 Eigenvalues --- 0.01827 0.01917 0.02052 0.02066 0.02125 Eigenvalues --- 0.02140 0.02156 0.02177 0.02181 0.02192 Eigenvalues --- 0.02197 0.02204 0.02217 0.02227 0.02233 Eigenvalues --- 0.02237 0.02243 0.02281 0.02328 0.02473 Eigenvalues --- 0.02497 0.02596 0.03263 0.03602 0.04594 Eigenvalues --- 0.04810 0.04888 0.05154 0.05535 0.05563 Eigenvalues --- 0.05644 0.06055 0.06664 0.06697 0.07090 Eigenvalues --- 0.07615 0.08474 0.08501 0.09437 0.12576 Eigenvalues --- 0.15133 0.15662 0.15825 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16038 0.16092 0.16136 0.17102 0.18052 Eigenvalues --- 0.19385 0.20254 0.20986 0.22011 0.22181 Eigenvalues --- 0.22771 0.23001 0.23482 0.23691 0.24025 Eigenvalues --- 0.24468 0.24749 0.24960 0.24978 0.25042 Eigenvalues --- 0.25123 0.25744 0.25781 0.25950 0.27485 Eigenvalues --- 0.28699 0.29579 0.30222 0.30475 0.30889 Eigenvalues --- 0.32554 0.33597 0.34404 0.34477 0.34547 Eigenvalues --- 0.34676 0.34725 0.35007 0.35142 0.35310 Eigenvalues --- 0.35362 0.35391 0.35406 0.35436 0.35483 Eigenvalues --- 0.35777 0.35924 0.36097 0.36587 0.37374 Eigenvalues --- 0.40326 0.41284 0.42118 0.42315 0.42654 Eigenvalues --- 0.43152 0.43865 0.45375 0.46172 0.46491 Eigenvalues --- 0.46774 0.46979 0.47141 0.47311 0.47642 Eigenvalues --- 0.48062 0.48212 0.49214 0.49856 0.52207 Eigenvalues --- 0.53009 0.54123 0.54548 0.56046 0.59433 Eigenvalues --- 0.64063 0.67533 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.47247083D-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= 2.67625264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002195 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 3.28032 0.00000 0.00000 0.00000 0.00000 3.28032 R2 3.24136 0.00000 0.00000 -0.00000 -0.00000 3.24136 R3 2.56271 -0.00000 0.00000 0.00000 0.00000 2.56271 R4 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R5 2.65387 -0.00000 0.00000 0.00000 0.00000 2.65387 R6 1.84861 -0.00000 0.00000 -0.00000 -0.00000 1.84861 R7 2.54938 -0.00000 0.00000 0.00000 0.00000 2.54938 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.72468 -0.00000 0.00000 -0.00000 -0.00000 2.72468 R10 2.49731 -0.00000 0.00000 -0.00000 -0.00000 2.49731 R11 2.56655 0.00000 0.00000 0.00000 0.00000 2.56655 R12 2.49721 0.00000 0.00000 0.00000 0.00000 2.49721 R13 2.46416 -0.00000 0.00000 -0.00000 -0.00000 2.46416 R14 2.60048 -0.00000 0.00000 0.00000 0.00000 2.60048 R15 2.19813 0.00000 0.00000 0.00000 0.00000 2.19813 R16 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R17 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R18 2.93718 0.00000 0.00000 0.00000 0.00000 2.93718 R19 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 R20 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R21 2.95361 -0.00000 0.00000 -0.00000 -0.00000 2.95361 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R24 2.83802 0.00000 0.00000 0.00000 0.00000 2.83802 R25 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59178 -0.00000 0.00000 0.00000 0.00000 2.59178 R30 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R31 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R32 2.70073 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65137 0.00000 0.00000 0.00000 0.00000 2.65137 R34 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65110 -0.00000 0.00000 0.00000 0.00000 2.65110 R38 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R39 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R40 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R44 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R45 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R51 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 A1 1.56419 -0.00000 0.00000 -0.00000 -0.00000 1.56419 A2 1.85202 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A3 1.91561 0.00000 0.00000 0.00000 0.00000 1.91561 A4 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A5 2.25250 -0.00000 0.00000 0.00000 0.00000 2.25250 A6 1.78592 -0.00000 0.00000 -0.00000 -0.00000 1.78592 A7 1.78436 -0.00000 0.00000 0.00000 0.00000 1.78436 A8 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A9 2.01120 -0.00000 0.00000 -0.00000 -0.00000 2.01120 A10 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A11 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A12 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21172 -0.00000 0.00000 -0.00000 -0.00000 2.21172 A15 1.94251 -0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A17 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A18 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A19 1.91798 0.00000 0.00000 -0.00000 -0.00000 1.91798 A20 1.89817 -0.00000 0.00000 -0.00000 -0.00000 1.89817 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91730 A22 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A23 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A24 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A25 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A26 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A27 1.93927 -0.00000 0.00000 0.00000 0.00000 1.93927 A28 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91427 -0.00000 0.00000 -0.00000 -0.00000 1.91427 A31 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A32 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A33 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A34 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A35 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A36 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A37 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A38 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.15464 -0.00000 0.00000 -0.00000 -0.00000 2.15464 A41 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A42 1.92652 0.00000 0.00000 0.00000 0.00000 1.92653 A43 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.24769 0.00000 0.00000 0.00000 0.00000 2.24769 A45 1.99044 -0.00000 0.00000 -0.00000 -0.00000 1.99044 A46 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A47 2.20905 -0.00000 0.00000 0.00000 0.00000 2.20905 A48 2.11581 -0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A50 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07797 A51 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A52 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A53 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A54 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A55 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A56 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A59 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A60 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A61 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A62 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A63 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A66 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A67 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A68 2.04591 -0.00000 0.00000 0.00000 0.00000 2.04591 A69 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A70 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08716 A71 2.10210 -0.00000 0.00000 0.00000 0.00000 2.10210 A72 2.07103 -0.00000 0.00000 -0.00000 -0.00000 2.07103 A73 2.07687 0.00000 0.00000 0.00000 0.00000 2.07688 A74 2.13528 0.00000 0.00000 0.00000 0.00000 2.13528 A75 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A78 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A82 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05417 A83 2.14544 0.00000 0.00000 0.00000 0.00000 2.14544 A84 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D3 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D4 -3.10928 0.00000 0.00000 -0.00000 -0.00000 -3.10928 D5 1.27212 0.00000 0.00000 0.00000 0.00000 1.27212 D6 -0.83927 -0.00000 0.00000 0.00000 0.00000 -0.83927 D7 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94583 D8 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D9 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D10 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D11 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D12 -3.05279 0.00000 0.00000 0.00000 0.00000 -3.05278 D13 0.09619 0.00000 0.00000 0.00000 0.00000 0.09619 D14 -1.56140 -0.00000 0.00000 -0.00001 -0.00001 -1.56141 D15 2.58211 -0.00000 0.00000 -0.00001 -0.00001 2.58210 D16 0.53274 -0.00000 0.00000 -0.00001 -0.00001 0.53273 D17 1.47101 -0.00000 0.00000 -0.00001 -0.00001 1.47100 D18 -0.66866 -0.00000 0.00000 -0.00001 -0.00001 -0.66868 D19 -2.71803 -0.00000 0.00000 -0.00001 -0.00001 -2.71804 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D23 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 -0.00862 0.00000 0.00000 0.00000 0.00000 -0.00862 D27 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D28 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D29 -3.13823 -0.00000 0.00000 0.00000 0.00000 -3.13823 D30 0.93567 -0.00000 0.00000 -0.00000 -0.00000 0.93567 D31 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D32 -1.11152 -0.00000 0.00000 -0.00000 -0.00000 -1.11152 D33 3.05788 -0.00000 0.00000 0.00000 0.00000 3.05789 D34 -1.10239 0.00000 0.00000 0.00000 0.00000 -1.10238 D35 1.01069 0.00000 0.00000 0.00000 0.00000 1.01069 D36 -1.12689 -0.00000 0.00000 0.00000 0.00000 -1.12689 D37 0.99602 0.00000 0.00000 0.00000 0.00000 0.99602 D38 3.10910 0.00000 0.00000 0.00000 0.00000 3.10910 D39 -1.03738 0.00000 0.00000 -0.00000 -0.00000 -1.03738 D40 1.08202 -0.00000 0.00000 -0.00000 -0.00000 1.08202 D41 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D42 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D43 -1.03311 -0.00000 0.00000 -0.00000 -0.00000 -1.03311 D44 1.03288 0.00000 0.00000 -0.00000 -0.00000 1.03288 D45 1.03475 -0.00000 0.00000 -0.00000 -0.00000 1.03474 D46 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D47 -1.06305 -0.00000 0.00000 -0.00000 -0.00000 -1.06305 D48 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03595 D49 -3.13775 -0.00000 0.00000 0.00000 0.00000 -3.13775 D50 2.03922 -0.00000 0.00000 0.00000 0.00000 2.03923 D51 -1.06257 -0.00000 0.00000 0.00000 0.00000 -1.06257 D52 -2.14260 0.00000 0.00000 0.00000 0.00000 -2.14259 D53 1.03880 0.00000 0.00000 0.00000 0.00000 1.03880 D54 1.00506 0.00000 0.00000 -0.00000 -0.00000 1.00506 D55 3.10196 0.00000 0.00000 -0.00000 -0.00000 3.10196 D56 -1.08613 0.00000 0.00000 -0.00000 -0.00000 -1.08613 D57 -1.11437 -0.00000 0.00000 -0.00000 -0.00000 -1.11437 D58 0.98253 -0.00000 0.00000 -0.00000 -0.00000 0.98253 D59 3.07763 -0.00000 0.00000 -0.00000 -0.00000 3.07763 D60 3.09114 0.00000 0.00000 -0.00000 -0.00000 3.09114 D61 -1.09515 0.00000 0.00000 -0.00000 -0.00000 -1.09515 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33853 0.00000 0.00000 0.00001 0.00001 2.33854 D64 -0.80428 0.00000 0.00000 0.00000 0.00000 -0.80428 D65 -1.81029 0.00000 0.00000 0.00001 0.00001 -1.81028 D66 1.33008 0.00000 0.00000 0.00000 0.00000 1.33009 D67 0.27604 0.00000 0.00000 0.00001 0.00001 0.27604 D68 -2.86677 -0.00000 0.00000 0.00000 0.00000 -2.86677 D69 -0.01413 -0.00000 0.00000 0.00000 0.00000 -0.01413 D70 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D71 3.10024 0.00000 0.00000 0.00000 0.00000 3.10024 D72 -0.02889 0.00000 0.00000 0.00000 0.00000 -0.02889 D73 2.85491 0.00000 0.00000 0.00003 0.00003 2.85494 D74 -0.28473 0.00000 0.00000 0.00003 0.00003 -0.28470 D75 -0.29974 0.00000 0.00000 0.00003 0.00003 -0.29971 D76 2.84380 0.00000 0.00000 0.00003 0.00003 2.84383 D77 3.13236 -0.00000 0.00000 0.00000 0.00000 3.13236 D78 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D79 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D80 3.11025 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D82 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D83 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D84 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D85 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D86 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D87 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D88 0.01668 -0.00000 0.00000 -0.00000 -0.00000 0.01668 D89 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D94 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00474 -0.00000 0.00000 0.00000 0.00000 0.00474 D101 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D102 0.03157 -0.00000 0.00000 -0.00000 -0.00000 0.03157 D103 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D104 3.13539 0.00000 0.00000 0.00000 0.00000 3.13539 D105 -0.02852 0.00000 0.00000 0.00000 0.00000 -0.02852 D106 3.10166 0.00000 0.00000 0.00000 0.00000 3.10166 D107 -3.13147 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D112 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D113 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D116 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D117 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D118 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D120 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D123 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D124 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.193846D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7359 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7153 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3561 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3456 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4044 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9782 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3452 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4418 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.304 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3761 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1632 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5543 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0906 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0912 -DE/DX = 0.0 ! ! R21 R(13,14) 1.563 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.533 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5018 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0932 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3715 -DE/DX = 0.0 ! ! R30 R(17,36) 1.081 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4669 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4292 -DE/DX = 0.0 ! ! R33 R(20,21) 1.403 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4028 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4029 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.402 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3866 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0847 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3947 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3966 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3876 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3879 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3919 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3864 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0849 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6213 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.1131 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7565 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9434 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.0585 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3259 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2363 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3971 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2334 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5399 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2251 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4447 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8316 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7222 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2979 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0943 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.8641 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8222 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8922 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7573 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8534 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5929 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.3068 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.492 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9715 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5857 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1122 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6818 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2889 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6797 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4175 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6112 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0515 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5518 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4726 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.744 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5214 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4429 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.55 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.452 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.998 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3818 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8169 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7832 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0436 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3836 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.569 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.227 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.714 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.059 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7258 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1848 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0795 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6835 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4369 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8771 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8902 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9798 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1296 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6753 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8836 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4408 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.724 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3022 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9721 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.308 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.433 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2218 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9722 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5854 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4412 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6614 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9962 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3423 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2388 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3018 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4594 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3001 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.446 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2539 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.377 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6952 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9247 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9732 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0544 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0312 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9672 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4359 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1485 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.8869 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.0867 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.7836 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5094 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.3513 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6107 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8124 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.9116 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.5116 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.462 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9435 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.5234 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.2822 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.3123 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.7324 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2632 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2912 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0852 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6312 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4116 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.968 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.494 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5696 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8511 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8071 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.61 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.2441 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.6856 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.2039 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.162 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.9084 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.5663 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.0678 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.1382 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.4377 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.9954 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.6324 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.3744 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1926 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1796 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.2864 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.2806 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9084 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.0601 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7797 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.839 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8806 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7615 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5189 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5856 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.729 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2306 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.8486 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.2948 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3352 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1091 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7475 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2929 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9883 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.0816 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7217 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2084 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.816 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2539 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8097 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9044 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6306 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.6553 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5762 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3121 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1722 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9395 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.471 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6845 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6399 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2046 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6654 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1457 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4438 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9635 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3939 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8129 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4632 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9559 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8449 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0536 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4226 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3688 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9623 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1671 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2465 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9583 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0059 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5225 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7881 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2716 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.7905 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.809 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0451 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6446 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.6342 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.712 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4203 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0741 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8852 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0194 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2892 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.5766 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9227 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0305 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0573 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8959 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0291 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.977 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9236 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0243 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3937 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0371 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5554 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995908 7.980903 6.702271 2 9 0 -2.021073 10.794848 2.824870 3 9 0 2.456003 9.486253 0.047736 4 8 0 1.048789 8.394538 4.499217 5 7 0 1.085110 11.153078 5.099841 6 7 0 2.101563 10.866819 5.939412 7 7 0 2.715605 12.471325 4.466384 8 7 0 -0.528668 7.361636 6.475024 9 7 0 3.815389 4.272246 11.916709 10 6 0 3.051861 11.684260 5.520923 11 6 0 1.469572 12.101881 4.227250 12 6 0 -0.145206 10.402451 5.142132 13 6 0 -0.085432 9.167044 4.200851 14 6 0 -1.387756 8.319434 4.369445 15 6 0 -1.374616 7.097054 3.444431 16 6 0 -1.518757 7.871974 5.797057 17 6 0 -2.201515 7.295685 8.059295 18 6 0 -0.887686 7.036532 7.763087 19 6 0 3.017361 4.743807 11.213988 20 6 0 0.112754 6.453840 8.663787 21 6 0 -0.089392 6.421224 10.051808 22 6 0 0.857902 5.858349 10.892275 23 6 0 2.035993 5.322360 10.351025 24 6 0 2.253841 5.357318 8.966500 25 6 0 1.297089 5.919454 8.134983 26 6 0 0.058482 9.646032 2.765253 27 6 0 1.199052 9.328126 2.028193 28 6 0 1.343974 9.807275 0.734077 29 6 0 0.385402 10.606025 0.126390 30 6 0 -0.757882 10.929727 0.851250 31 6 0 -0.900402 10.449181 2.143916 32 1 0 4.021022 11.717450 5.999919 33 1 0 0.817811 12.487734 3.456414 34 1 0 0.858015 7.949086 5.349003 35 1 0 -2.243732 8.952912 4.122441 36 1 0 -2.739549 7.102787 8.976851 37 1 0 -0.985792 6.855633 10.483151 38 1 0 0.698124 5.838346 11.965389 39 1 0 3.166898 4.942144 8.552156 40 1 0 1.457180 5.942067 7.062403 41 1 0 1.969915 8.712423 2.474866 42 1 0 0.533517 10.963864 -0.886767 43 1 0 -1.539961 11.550722 0.427233 44 1 0 -0.972773 11.058201 4.869079 45 1 0 -0.281772 10.076400 6.174459 46 1 0 -0.494570 6.482807 3.647958 47 1 0 -2.270153 6.489642 3.598488 48 1 0 -1.344986 7.410122 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889051 0.000000 3 F 8.733398 5.428546 0.000000 4 O 4.624296 4.241342 4.794557 0.000000 5 N 5.411578 3.866807 5.493762 2.823404 0.000000 6 N 5.907171 5.167367 6.061637 3.048716 1.349074 7 N 7.601608 5.285949 5.338774 4.404491 2.190333 8 N 2.553900 5.228560 7.398128 2.731130 4.344011 9 N 9.345494 12.620228 13.034812 8.925612 10.063297 10 C 7.189293 5.813297 5.928074 3.984777 2.080283 11 C 6.561150 3.982412 5.028210 3.741045 1.345160 12 C 4.052706 3.007085 5.792977 2.422948 1.441841 13 C 4.016826 2.879197 4.879462 1.404367 2.474406 14 C 2.853564 2.985712 5.900264 2.441154 3.831199 15 C 3.744770 3.804661 5.649730 2.944305 5.024138 16 C 1.735872 4.198738 7.173514 2.923996 4.246395 17 C 1.715255 6.298881 9.522402 4.944301 5.868539 18 C 2.542001 6.308366 8.758312 4.030752 5.284955 19 C 8.184973 11.505573 12.144591 7.892481 9.066153 20 C 3.980358 7.582250 9.429883 4.688935 5.977460 21 C 4.701046 8.665368 10.768235 6.001724 6.949235 22 C 6.075626 9.886382 11.546413 6.880399 7.850992 23 C 6.760273 10.151400 11.120800 6.682553 7.904200 24 C 6.290453 9.249932 9.830225 5.534752 7.064547 25 C 4.973134 7.935803 8.914522 4.405280 6.053746 26 C 5.253766 2.376527 3.627470 2.356603 2.962339 27 C 6.423371 3.627006 2.350987 2.645775 3.574696 28 C 7.601943 4.082922 1.345633 4.032275 4.575816 29 C 7.846447 3.620577 2.355305 4.944935 5.052136 30 C 6.923782 2.347130 3.613629 4.795718 4.636489 31 C 5.591255 1.356130 4.072672 3.683523 3.629768 32 H 7.980751 6.887601 6.546450 4.704043 3.122217 33 H 6.737325 3.365111 4.828214 4.230253 2.133918 34 H 4.084736 4.770614 5.746293 0.978242 3.221679 35 H 2.857637 2.264066 6.243011 3.360719 4.108190 36 H 2.451637 7.210714 10.602064 6.005775 6.787052 37 H 4.427398 8.674012 11.298850 6.505015 7.192822 38 H 6.777673 10.747560 12.586812 7.899418 8.690908 39 H 7.115919 9.693864 9.668478 5.729898 7.404595 40 H 4.910859 7.321503 7.922402 3.570899 5.580745 41 H 6.562428 4.515194 2.593464 2.246669 3.691906 42 H 8.885290 4.508963 2.598573 5.989638 6.014942 43 H 7.364746 2.559586 4.513732 5.765777 5.374234 44 H 4.113809 2.312374 6.121509 3.364315 2.072953 45 H 3.469327 3.842015 6.736499 2.721303 2.045092 46 H 4.222535 4.647729 5.539690 2.600253 5.139531 47 H 3.519097 4.381246 6.627523 3.931325 5.937969 48 H 4.645656 3.477942 4.927410 3.334114 5.217046 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 4.414896 6.377214 0.000000 9 N 9.063866 11.132913 7.617551 0.000000 10 C 1.321517 1.358158 5.693467 9.819725 0.000000 11 C 2.203699 1.321466 5.613855 11.222024 2.086058 12 C 2.428840 3.594595 3.342184 9.957942 3.465221 13 C 3.270288 4.339884 2.937315 9.935286 4.233389 14 C 4.596664 5.838251 2.467564 10.020661 5.688423 15 C 5.702621 6.830599 3.157551 10.329336 6.704325 16 C 4.700647 6.391755 1.303979 8.880388 5.958214 17 C 5.980250 7.992141 2.304926 7.760409 7.300745 18 C 5.189653 7.306773 1.376115 6.856585 6.492203 19 C 8.133333 10.263320 6.471872 1.163200 8.976751 20 C 5.554455 7.784803 2.454832 5.389838 6.772979 21 C 6.440140 8.698775 3.724341 4.831487 7.622069 22 C 7.152784 9.406093 4.867705 3.508834 8.222294 23 C 7.085736 9.284319 5.075383 2.592364 8.052058 24 C 6.288168 8.430502 4.238762 3.509920 7.248381 25 C 5.472124 7.641847 2.858101 4.832864 6.568525 26 C 3.967340 4.235142 4.396090 11.257933 4.550649 27 C 4.298806 4.257277 5.160078 11.410078 4.602546 28 C 5.365826 4.786298 6.515091 12.719893 5.417919 29 C 6.066667 5.267328 7.187958 13.816410 6.113394 30 C 5.836932 5.245077 6.664132 13.699680 6.073657 31 C 4.857160 4.749571 5.331943 12.486019 5.343218 32 H 2.100370 2.150389 6.316527 9.512189 1.081578 33 H 3.231201 2.149868 6.099335 12.167839 3.146228 34 H 3.226168 4.967927 1.880402 8.087025 4.335209 35 H 5.083897 6.090365 3.317868 10.925757 6.120402 36 H 6.843270 8.883930 3.348751 7.721523 8.153144 37 H 6.801981 9.024291 4.065720 5.637403 8.015110 38 H 7.972928 10.212821 5.828339 3.488893 9.013652 39 H 6.562252 8.578215 4.881150 3.491349 7.393087 40 H 5.092104 7.138218 2.510733 5.649224 6.155643 41 H 4.081891 4.318743 4.905997 10.595723 4.391000 42 H 7.004634 5.974125 8.264396 14.814770 6.922392 43 H 6.641728 5.939032 7.426099 14.617252 6.859180 44 H 3.260949 3.970292 4.054736 10.892418 4.124868 45 H 2.521962 4.199696 2.742488 9.135008 3.758381 46 H 5.586612 6.843785 2.960710 9.583035 6.568126 47 H 6.614492 7.835276 3.473846 10.542460 7.681383 48 H 6.030952 6.810604 4.158687 11.273442 6.881577 11 12 13 14 15 11 C 0.000000 12 C 2.516462 0.000000 13 C 3.321446 1.554289 0.000000 14 C 4.742515 2.545572 1.562982 0.000000 15 C 5.809519 3.913987 2.553238 1.532983 0.000000 16 C 5.411702 2.952775 2.505892 1.501818 2.481154 17 C 7.159677 4.731833 4.781985 3.914749 4.692568 18 C 6.611851 4.330137 4.227554 3.662337 4.346442 19 C 10.264084 8.881976 8.853047 8.890328 9.230019 20 C 7.309186 5.297181 5.226715 4.916640 5.465133 21 C 8.284064 6.321249 6.463222 6.130106 6.765056 22 C 9.153054 7.397245 7.524128 7.324427 7.873304 23 C 9.153326 7.595888 7.556896 7.515572 7.904609 24 C 8.280381 6.770124 6.534342 6.570258 6.832689 25 C 7.315910 5.579842 5.285414 5.210334 5.525037 26 C 3.187445 2.502641 1.520224 2.534738 3.002056 27 C 3.550035 3.557783 2.529089 3.631872 3.688791 28 C 4.181297 4.690719 3.804158 4.784550 4.699154 29 C 4.497784 5.047838 4.346676 5.135768 5.140033 30 C 4.211042 4.366356 3.844355 4.425841 4.668440 31 C 3.562088 3.092217 2.557153 3.118704 3.626703 32 H 3.130502 4.452244 5.157925 6.592408 7.549271 33 H 1.080677 2.849114 3.520940 4.803423 5.819477 34 H 4.344886 2.658617 1.921397 2.477939 3.055814 35 H 4.869868 2.746770 2.170312 1.093160 2.158534 36 H 8.078759 5.685373 5.840862 4.953359 5.698311 37 H 8.525740 6.466296 6.754300 6.299341 7.053584 38 H 9.985280 8.252218 8.484235 8.258636 8.859308 39 H 8.535079 7.239699 6.881954 7.045994 7.166439 40 H 6.780971 5.113717 4.579150 4.582309 4.737382 41 H 3.848327 3.800558 2.722160 3.875284 3.838666 42 H 5.322072 6.092904 5.430977 6.189674 6.111666 43 H 4.878647 5.049173 4.694441 5.099552 5.382006 44 H 2.732446 1.090613 2.193258 2.814728 4.228687 45 H 3.310801 1.091172 2.181882 2.751038 4.186152 46 H 5.980587 4.209301 2.770958 2.165992 1.092338 47 H 6.773338 4.712569 3.507752 2.172817 1.093009 48 H 5.769074 4.233951 2.815175 2.171894 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432281 0.000000 18 C 2.227440 1.371513 0.000000 19 C 7.726897 6.610661 5.693391 0.000000 20 C 3.590415 2.535736 1.466858 4.226639 0.000000 21 C 4.717061 3.032467 2.500824 3.717028 1.403042 22 C 5.971972 4.410413 3.771871 2.451319 2.424049 23 C 6.314698 5.206007 4.264236 1.429164 2.797475 24 C 5.531850 4.942721 3.759941 2.451644 2.424510 25 C 4.148159 3.760315 2.481816 3.717762 1.402801 26 C 3.850558 6.217604 5.716910 10.206267 6.707141 27 C 4.869414 7.215876 6.518810 10.425979 7.312501 28 C 6.129794 8.516889 7.878090 11.758719 8.697226 29 C 6.577030 8.976719 8.525326 12.815133 9.497481 30 C 5.864281 8.200381 7.933934 12.645331 9.045845 31 C 4.513290 6.828553 6.574299 11.409047 7.713491 32 H 6.746702 7.906516 7.008221 8.765018 7.076464 33 H 5.678326 7.567048 7.153443 11.179730 8.001357 34 H 2.419864 4.139244 3.115771 7.023862 3.712004 35 H 2.120932 4.271651 4.331936 9.781906 5.694050 36 H 3.491858 1.081017 2.215177 6.611473 2.941899 37 H 4.824571 2.747127 2.727838 4.584666 2.162944 38 H 6.862837 5.078319 4.648633 2.672354 3.409115 39 H 6.174936 5.882340 4.631279 2.673396 3.409616 40 H 3.765879 4.026428 2.680897 4.594088 2.152631 41 H 4.890208 7.112933 6.240174 9.655014 6.844924 42 H 7.644940 10.048281 9.605401 13.830649 10.570262 43 H 6.509120 8.763069 8.638179 13.544644 9.826012 44 H 3.363225 5.083681 4.955436 9.800542 6.064514 45 H 2.555789 3.869160 3.483055 8.044730 4.413089 46 H 2.756332 4.799409 4.170784 8.520715 5.052546 47 H 2.703542 4.533566 4.422012 9.434065 5.597927 48 H 3.435154 5.727331 5.397952 10.191625 6.504264 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411284 1.402902 0.000000 24 C 2.792943 2.430697 1.401995 0.000000 25 C 2.418329 2.792719 2.411088 1.386648 0.000000 26 C 7.969638 9.001894 8.952577 7.852906 6.652483 27 C 8.630675 9.525108 9.274490 8.063498 6.994393 28 C 10.016985 10.909595 10.633863 9.402275 8.360070 29 C 10.782018 11.775737 11.626897 10.449285 9.323771 30 C 10.267607 11.364498 11.379545 10.294635 9.076261 31 C 8.911617 10.034996 10.112534 9.078765 7.825616 32 H 7.833474 8.262539 7.985590 7.237045 6.752412 33 H 9.006929 9.962047 10.018094 9.125024 8.078429 34 H 5.034711 5.924445 5.771269 4.663891 3.474749 35 H 6.797647 8.063938 8.384045 7.524717 6.151404 36 H 2.939964 4.261353 5.278643 5.289680 4.289925 37 H 1.085496 2.135689 3.391101 3.878196 3.406152 38 H 2.149819 1.085128 2.159237 3.412474 3.877802 39 H 3.878151 3.412777 2.158574 1.085229 2.150664 40 H 3.399708 3.877378 3.396189 2.145271 1.084697 41 H 8.179265 8.957404 8.575009 7.312911 6.347464 42 H 11.860691 12.842014 12.663805 11.466462 10.364414 43 H 11.002198 12.151954 12.249964 11.210276 9.958386 44 H 7.010179 8.165093 8.485534 7.726576 6.498087 45 H 5.332088 6.430288 6.739187 6.041074 4.859698 46 H 6.416950 7.395894 7.258202 6.091583 4.864237 47 H 6.812175 7.961318 8.093343 7.110854 5.799148 48 H 7.819360 8.911868 8.890886 7.766397 6.490070 26 27 28 29 30 26 C 0.000000 27 C 1.394712 0.000000 28 C 2.409183 1.387560 0.000000 29 C 2.827024 2.431442 1.387856 0.000000 30 C 2.444940 2.789250 2.385671 1.391871 0.000000 31 C 1.396626 2.382826 2.727070 2.397563 1.386443 32 H 5.518656 5.426508 6.208417 6.996524 7.068750 33 H 3.021515 3.488306 3.856530 3.849269 3.420098 34 H 3.192905 3.611902 4.998656 5.878637 5.632506 35 H 2.760899 4.047149 5.008251 5.060984 4.100761 36 H 7.271934 8.291475 9.588156 10.018416 9.197710 37 H 8.273015 9.075962 10.449136 11.099916 10.460579 38 H 9.977481 10.544067 11.929455 12.766772 12.311223 39 H 8.079422 8.103786 9.386955 10.526624 10.514705 40 H 5.843048 6.072503 7.416223 8.426713 8.268112 41 H 2.146981 1.082976 2.149616 3.407602 3.872137 42 H 3.911469 3.408162 2.149807 1.084653 2.165544 43 H 3.413093 3.873655 3.383909 2.165637 1.084930 44 H 2.735652 3.972482 4.902078 4.954009 4.025622 45 H 3.453067 4.465901 5.684473 6.107763 5.412153 46 H 3.330319 3.686168 4.787800 5.493335 5.259849 47 H 4.009940 4.749547 5.680973 6.004336 5.435866 48 H 2.665377 3.207378 3.967861 4.285571 3.888868 31 32 33 34 35 31 C 0.000000 32 H 6.379473 0.000000 33 H 2.971633 4.162129 0.000000 34 H 4.428892 4.962748 4.917604 0.000000 35 H 2.820978 7.100333 4.723515 3.483239 0.000000 36 H 7.827503 8.709911 8.492802 5.178800 5.218629 37 H 9.080953 8.294867 9.184148 5.563699 6.814662 38 H 10.967060 9.010680 10.799599 6.946752 8.936827 39 H 9.377415 7.290282 9.403229 4.963148 8.061237 40 H 7.075576 6.407590 7.500513 2.706079 5.604044 41 H 3.371138 5.065888 4.067401 3.174849 4.530690 42 H 3.392059 7.756096 4.611531 6.933903 6.070355 43 H 2.137623 7.874463 3.951331 6.553312 4.571486 44 H 2.793323 5.162500 2.691723 3.639878 2.570028 45 H 4.094746 4.608421 3.796232 2.550678 3.053243 46 H 4.261333 7.302313 6.149648 2.621643 3.063677 47 H 4.435081 8.525006 6.747800 3.870364 2.518516 48 H 3.081859 7.766873 5.619703 3.722215 2.482592 36 37 38 39 40 36 H 0.000000 37 H 2.325013 0.000000 38 H 4.727343 2.463225 0.000000 39 H 6.303559 4.963367 4.306760 0.000000 40 H 4.756565 4.301654 4.962479 2.478376 0.000000 41 H 8.188149 8.735932 9.997390 7.251292 5.383611 42 H 11.086561 12.184453 13.837483 11.501699 9.447799 43 H 9.711803 11.111817 13.067874 11.482257 9.190504 44 H 5.969975 7.012814 8.966405 8.252763 6.073729 45 H 4.768275 5.425294 7.242664 6.626263 4.572211 46 H 5.815617 6.862955 8.427189 6.311192 3.969907 47 H 5.433513 7.012996 8.901679 7.516323 5.117769 48 H 6.732512 8.112566 9.909021 8.020438 5.636342 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.956609 2.523947 0.000000 44 H 4.460307 5.950426 4.504917 0.000000 45 H 4.540651 7.163323 6.065252 1.773537 0.000000 46 H 3.524347 6.457597 6.095054 4.759627 4.398000 47 H 4.917465 6.927968 6.017024 4.916231 4.842946 48 H 3.562378 5.190806 4.589625 4.422168 4.743907 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.773891 1.773560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328930 0.0737926 0.0661645 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02043 -24.77379 -24.76034 -19.19303 -14.46277 Alpha occ. eigenvalues -- -14.39750 -14.39415 -14.37882 -14.36329 -10.30964 Alpha occ. eigenvalues -- -10.30524 -10.30209 -10.30027 -10.27630 -10.27292 Alpha occ. eigenvalues -- -10.26691 -10.26410 -10.26232 -10.26229 -10.25548 Alpha occ. eigenvalues -- -10.25418 -10.24780 -10.24631 -10.24515 -10.24443 Alpha occ. eigenvalues -- -10.23844 -10.23729 -10.23551 -10.23484 -10.23072 Alpha occ. eigenvalues -- -10.20954 -8.03690 -5.98336 -5.97964 -5.97699 Alpha occ. eigenvalues -- -1.25786 -1.24769 -1.10675 -1.06038 -1.01176 Alpha occ. eigenvalues -- -0.93395 -0.92761 -0.90242 -0.90028 -0.86595 Alpha occ. eigenvalues -- -0.84858 -0.83809 -0.82175 -0.79785 -0.78751 Alpha occ. eigenvalues -- -0.77649 -0.75954 -0.75247 -0.69248 -0.68023 Alpha occ. eigenvalues -- -0.66455 -0.65021 -0.64587 -0.64167 -0.62214 Alpha occ. eigenvalues -- -0.61095 -0.60837 -0.57978 -0.57697 -0.56010 Alpha occ. eigenvalues -- -0.55272 -0.55050 -0.53881 -0.53023 -0.51598 Alpha occ. eigenvalues -- -0.50382 -0.49530 -0.49325 -0.48562 -0.47786 Alpha occ. eigenvalues -- -0.47570 -0.47388 -0.46210 -0.45728 -0.45449 Alpha occ. eigenvalues -- -0.44998 -0.44746 -0.44364 -0.43854 -0.43689 Alpha occ. eigenvalues -- -0.42762 -0.42140 -0.41751 -0.41168 -0.39633 Alpha occ. eigenvalues -- -0.39588 -0.39097 -0.39007 -0.38174 -0.37890 Alpha occ. eigenvalues -- -0.37452 -0.36994 -0.36578 -0.35821 -0.35361 Alpha occ. eigenvalues -- -0.34716 -0.34183 -0.31664 -0.31126 -0.30110 Alpha occ. eigenvalues -- -0.29864 -0.29721 -0.29033 -0.28458 -0.27708 Alpha occ. eigenvalues -- -0.26817 -0.25431 -0.24505 Alpha virt. eigenvalues -- -0.06911 -0.03858 -0.02453 -0.01966 -0.00473 Alpha virt. eigenvalues -- 0.00854 0.01101 0.02979 0.03131 0.05558 Alpha virt. eigenvalues -- 0.07940 0.08748 0.09975 0.10197 0.10815 Alpha virt. eigenvalues -- 0.11899 0.12663 0.13331 0.13630 0.14224 Alpha virt. eigenvalues -- 0.15060 0.15113 0.15695 0.16055 0.16902 Alpha virt. eigenvalues -- 0.17145 0.17253 0.17660 0.18140 0.18219 Alpha virt. eigenvalues -- 0.18580 0.19490 0.19834 0.20445 0.21271 Alpha virt. eigenvalues -- 0.22325 0.22778 0.23240 0.23756 0.24574 Alpha virt. eigenvalues -- 0.25133 0.25955 0.26480 0.27025 0.28152 Alpha virt. eigenvalues -- 0.28504 0.29824 0.30223 0.30965 0.31745 Alpha virt. eigenvalues -- 0.32584 0.33149 0.33892 0.34869 0.36366 Alpha virt. eigenvalues -- 0.37029 0.38601 0.39167 0.39879 0.40491 Alpha virt. eigenvalues -- 0.43263 0.43538 0.44564 0.46485 0.47725 Alpha virt. eigenvalues -- 0.48902 0.49438 0.50160 0.50672 0.51370 Alpha virt. eigenvalues -- 0.51879 0.52934 0.53226 0.53291 0.53983 Alpha virt. eigenvalues -- 0.54047 0.54898 0.55283 0.55783 0.56203 Alpha virt. eigenvalues -- 0.56648 0.57149 0.57613 0.58077 0.58559 Alpha virt. eigenvalues -- 0.58601 0.59113 0.59362 0.59965 0.60051 Alpha virt. eigenvalues -- 0.60124 0.60906 0.61311 0.61954 0.62404 Alpha virt. eigenvalues -- 0.63533 0.63769 0.65207 0.65429 0.65836 Alpha virt. eigenvalues -- 0.65950 0.66282 0.67083 0.67841 0.68780 Alpha virt. eigenvalues -- 0.70200 0.70487 0.70968 0.71849 0.72750 Alpha virt. eigenvalues -- 0.73186 0.73859 0.74442 0.75230 0.76810 Alpha virt. eigenvalues -- 0.76926 0.77798 0.78314 0.78539 0.78963 Alpha virt. eigenvalues -- 0.79444 0.79706 0.80033 0.80732 0.81590 Alpha virt. eigenvalues -- 0.82083 0.82237 0.82591 0.82897 0.84028 Alpha virt. eigenvalues -- 0.84168 0.84375 0.85176 0.85433 0.86325 Alpha virt. eigenvalues -- 0.86889 0.87230 0.87952 0.88364 0.88526 Alpha virt. eigenvalues -- 0.89211 0.89613 0.90268 0.90989 0.91963 Alpha virt. eigenvalues -- 0.92449 0.92724 0.93668 0.94416 0.94833 Alpha virt. eigenvalues -- 0.96043 0.96415 0.96667 0.98159 0.98975 Alpha virt. eigenvalues -- 1.00514 1.00804 1.01773 1.02128 1.02419 Alpha virt. eigenvalues -- 1.04345 1.05891 1.06836 1.09223 1.10202 Alpha virt. eigenvalues -- 1.10738 1.11014 1.11705 1.12269 1.13378 Alpha virt. eigenvalues -- 1.13867 1.15392 1.16553 1.17582 1.18120 Alpha virt. eigenvalues -- 1.19071 1.20117 1.20728 1.21017 1.22036 Alpha virt. eigenvalues -- 1.22720 1.23780 1.25092 1.26657 1.26970 Alpha virt. eigenvalues -- 1.28399 1.29127 1.29444 1.30839 1.30975 Alpha virt. eigenvalues -- 1.32772 1.33278 1.34666 1.35209 1.35828 Alpha virt. eigenvalues -- 1.36494 1.36777 1.37287 1.37617 1.37689 Alpha virt. eigenvalues -- 1.38275 1.39128 1.40567 1.40987 1.42308 Alpha virt. eigenvalues -- 1.43226 1.43493 1.44329 1.45636 1.47020 Alpha virt. eigenvalues -- 1.47259 1.48490 1.49398 1.50336 1.50896 Alpha virt. eigenvalues -- 1.51216 1.52031 1.52426 1.54026 1.54622 Alpha virt. eigenvalues -- 1.55929 1.56703 1.59834 1.60706 1.63016 Alpha virt. eigenvalues -- 1.63842 1.66359 1.66800 1.68439 1.69624 Alpha virt. eigenvalues -- 1.70478 1.73425 1.74823 1.75383 1.75907 Alpha virt. eigenvalues -- 1.76537 1.77123 1.77763 1.79082 1.79932 Alpha virt. eigenvalues -- 1.80179 1.80705 1.81725 1.82118 1.83149 Alpha virt. eigenvalues -- 1.83386 1.84473 1.85282 1.85980 1.87007 Alpha virt. eigenvalues -- 1.87300 1.88366 1.88742 1.89960 1.90677 Alpha virt. eigenvalues -- 1.91450 1.92260 1.92642 1.93265 1.93628 Alpha virt. eigenvalues -- 1.94138 1.94237 1.94986 1.95805 1.96287 Alpha virt. eigenvalues -- 1.96502 1.97096 1.97478 1.98150 1.98890 Alpha virt. eigenvalues -- 2.00437 2.00782 2.02505 2.03245 2.05015 Alpha virt. eigenvalues -- 2.05228 2.06201 2.06545 2.07493 2.08040 Alpha virt. eigenvalues -- 2.09500 2.09944 2.10334 2.11081 2.11394 Alpha virt. eigenvalues -- 2.11970 2.13501 2.14624 2.15440 2.16588 Alpha virt. eigenvalues -- 2.17115 2.18369 2.20984 2.22644 2.22868 Alpha virt. eigenvalues -- 2.23253 2.24292 2.25118 2.26447 2.26623 Alpha virt. eigenvalues -- 2.27682 2.28087 2.28796 2.29536 2.30339 Alpha virt. eigenvalues -- 2.30624 2.32121 2.32426 2.32934 2.33533 Alpha virt. eigenvalues -- 2.35229 2.35622 2.36167 2.36914 2.37345 Alpha virt. eigenvalues -- 2.39095 2.39675 2.40226 2.40602 2.41348 Alpha virt. eigenvalues -- 2.41507 2.43699 2.44612 2.45272 2.45536 Alpha virt. eigenvalues -- 2.47679 2.48770 2.49208 2.49971 2.50317 Alpha virt. eigenvalues -- 2.51185 2.51819 2.52498 2.53514 2.54199 Alpha virt. eigenvalues -- 2.56100 2.56837 2.57498 2.57898 2.58680 Alpha virt. eigenvalues -- 2.59231 2.59976 2.61777 2.62466 2.63392 Alpha virt. eigenvalues -- 2.63659 2.64351 2.65410 2.65677 2.65905 Alpha virt. eigenvalues -- 2.67012 2.68724 2.68820 2.70192 2.71248 Alpha virt. eigenvalues -- 2.72211 2.73270 2.74768 2.75432 2.75900 Alpha virt. eigenvalues -- 2.77939 2.78283 2.80120 2.81676 2.82357 Alpha virt. eigenvalues -- 2.83463 2.83556 2.84783 2.86967 2.88386 Alpha virt. eigenvalues -- 2.90181 2.91295 2.92012 2.93847 2.94934 Alpha virt. eigenvalues -- 2.96366 2.97229 3.02699 3.04355 3.05217 Alpha virt. eigenvalues -- 3.06085 3.07063 3.08379 3.09164 3.13432 Alpha virt. eigenvalues -- 3.15085 3.17834 3.18564 3.19521 3.22092 Alpha virt. eigenvalues -- 3.23670 3.25564 3.26851 3.29872 3.33835 Alpha virt. eigenvalues -- 3.36363 3.36964 3.38962 3.40161 3.46300 Alpha virt. eigenvalues -- 3.47685 3.48484 3.49114 3.50378 3.51956 Alpha virt. eigenvalues -- 3.53187 3.58375 3.59779 3.78477 3.79557 Alpha virt. eigenvalues -- 3.84042 3.96450 4.04118 4.06479 4.07737 Alpha virt. eigenvalues -- 4.10782 4.12243 4.13714 4.16114 4.16777 Alpha virt. eigenvalues -- 4.19178 4.23775 4.26962 4.28020 4.31624 Alpha virt. eigenvalues -- 4.34819 4.39888 4.41386 4.43204 4.44831 Alpha virt. eigenvalues -- 4.46929 4.48364 4.53957 4.64545 4.65693 Alpha virt. eigenvalues -- 4.69714 4.76217 4.87737 4.91534 5.31579 Alpha virt. eigenvalues -- 5.78093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.275619 -0.000062 0.000000 -0.000486 -0.000014 -0.000003 2 F -0.000062 9.100403 0.000000 0.000018 -0.000079 -0.000001 3 F 0.000000 0.000000 9.093187 0.000000 -0.000000 -0.000000 4 O -0.000486 0.000018 0.000000 8.243889 -0.003662 0.003524 5 N -0.000014 -0.000079 -0.000000 -0.003662 6.730669 0.289253 6 N -0.000003 -0.000001 -0.000000 0.003524 0.289253 6.793905 7 N -0.000000 -0.000000 0.000000 -0.000061 -0.076828 -0.068197 8 N -0.081401 -0.000000 0.000000 -0.021757 -0.000012 -0.000031 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000408 -0.117033 0.467225 11 C 0.000000 0.000008 -0.000002 0.000757 0.376108 -0.107500 12 C 0.001552 -0.006281 0.000000 -0.059779 0.246110 -0.053384 13 C 0.001183 0.001534 -0.000032 0.232032 -0.055416 -0.002590 14 C -0.057028 -0.007538 0.000000 -0.044682 0.004003 -0.000002 15 C 0.001045 -0.000113 -0.000000 -0.005881 -0.000100 0.000000 16 C 0.313159 0.000279 -0.000000 -0.010732 0.000055 -0.000039 17 C 0.312247 -0.000000 0.000000 -0.000051 0.000000 0.000001 18 C -0.083265 0.000000 0.000000 0.000529 -0.000000 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003342 0.000000 -0.000000 0.000119 -0.000000 -0.000004 21 C 0.000251 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000034 -0.000000 -0.000000 -0.000153 0.000000 0.000003 26 C -0.000238 -0.060935 0.003600 -0.051572 -0.004730 0.000005 27 C 0.000004 0.002920 -0.037887 -0.008457 0.000652 0.000067 28 C 0.000000 -0.000065 0.285128 0.000773 -0.000023 0.000002 29 C 0.000000 0.002936 -0.042942 -0.000007 0.000022 0.000000 30 C -0.000001 -0.042824 0.003311 -0.000059 0.000001 0.000001 31 C -0.000023 0.279869 0.000110 0.003066 -0.001375 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005386 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0.000000 34 H -0.000000 0.000000 -0.000001 0.001368 -0.000219 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.001975 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.531200 -0.004156 0.000014 -0.000130 0.000000 -0.000000 38 H -0.004156 0.515246 -0.000127 0.000014 -0.000000 0.000000 39 H 0.000014 -0.000127 0.515096 -0.004058 0.000000 -0.000000 40 H -0.000130 0.000014 -0.004058 0.520047 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.504458 -0.000119 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000119 0.515305 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004909 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000086 0.000050 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000012 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000158 -0.001096 0.000102 0.002352 -0.000234 2 F 0.000047 0.014056 0.000132 -0.000005 -0.000003 0.000064 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003280 -0.002141 0.011797 0.000171 0.000028 5 N 0.000000 -0.033075 -0.032512 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002942 0.004906 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000099 -0.000204 0.000000 0.000000 -0.000000 8 N 0.000000 0.000196 0.002057 0.004643 -0.000262 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000222 -0.000040 -0.000000 -0.000000 -0.000000 11 C -0.000005 -0.000894 0.004116 -0.000000 0.000000 0.000001 12 C 0.000006 0.368631 0.378015 0.000444 -0.000070 0.000061 13 C -0.000128 -0.031488 -0.033529 -0.006923 0.004725 -0.008760 14 C -0.000001 0.001145 -0.009235 -0.034141 -0.030828 -0.030403 15 C 0.000001 -0.000121 0.000019 0.386196 0.384786 0.383260 16 C -0.000000 0.000336 0.005049 -0.009440 -0.003519 0.005749 17 C 0.000000 0.000001 -0.000098 -0.000005 -0.000088 0.000001 18 C -0.000000 -0.000015 0.000796 0.000044 -0.000027 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000036 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005303 -0.008672 0.005521 -0.001980 0.000042 0.008243 27 C 0.000214 -0.000106 -0.000091 0.000455 0.000013 0.000157 28 C 0.002803 0.000007 0.000001 0.000001 0.000001 -0.000096 29 C -0.027549 -0.000011 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.368154 0.000188 0.000000 0.000004 0.000000 -0.000077 31 C -0.030102 -0.000274 0.000137 0.000054 0.000072 0.001229 32 H 0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000024 0.000780 -0.000107 -0.000000 0.000000 0.000000 34 H -0.000000 0.000058 0.002345 0.000032 -0.000050 -0.000035 35 H 0.000003 0.000763 0.000164 0.004729 -0.003200 -0.003271 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000086 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000050 0.000002 -0.000012 42 H -0.004909 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.513208 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.523119 -0.020292 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020292 0.513831 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.541112 -0.026453 -0.025102 47 H -0.000000 -0.000001 -0.000002 -0.026453 0.548420 -0.025693 48 H -0.000001 -0.000006 -0.000002 -0.025102 -0.025693 0.542289 Mulliken charges: 1 1 S 0.341999 2 F -0.300409 3 F -0.302697 4 O -0.593089 5 N -0.283839 6 N -0.287361 7 N -0.518535 8 N -0.534723 9 N -0.531477 10 C 0.182756 11 C 0.273093 12 C -0.114428 13 C 0.240580 14 C -0.174912 15 C -0.376739 16 C 0.063896 17 C -0.397436 18 C 0.272417 19 C 0.280749 20 C 0.060725 21 C -0.153983 22 C -0.115003 23 C 0.041462 24 C -0.111161 25 C -0.142946 26 C -0.048645 27 C -0.181693 28 C 0.355968 29 C -0.185444 30 C -0.182291 31 C 0.329218 32 H 0.160301 33 H 0.183011 34 H 0.356721 35 H 0.170175 36 H 0.206390 37 H 0.160131 38 H 0.173869 39 H 0.173977 40 H 0.168504 41 H 0.178874 42 H 0.170790 43 H 0.172937 44 H 0.179452 45 H 0.182348 46 H 0.154342 47 H 0.149611 48 H 0.152514 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.341999 2 F -0.300409 3 F -0.302697 4 O -0.236368 5 N -0.283839 6 N -0.287361 7 N -0.518535 8 N -0.534723 9 N -0.531477 10 C 0.343058 11 C 0.456104 12 C 0.247372 13 C 0.240580 14 C -0.004737 15 C 0.079727 16 C 0.063896 17 C -0.191045 18 C 0.272417 19 C 0.280749 20 C 0.060725 21 C 0.006148 22 C 0.058866 23 C 0.041462 24 C 0.062816 25 C 0.025558 26 C -0.048645 27 C -0.002819 28 C 0.355968 29 C -0.014653 30 C -0.009354 31 C 0.329218 Electronic spatial extent (au): = 99735.4431 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0361 Y= 0.6392 Z= -2.8145 Tot= 11.4073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.5487 YY= -192.4236 ZZ= -224.3786 XY= -90.6590 XZ= -83.6739 YZ= -5.4017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5682 YY= 12.6933 ZZ= -19.2616 XY= -90.6590 XZ= -83.6739 YZ= -5.4017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.9592 YYY= -5005.5382 ZZZ= -3767.6013 XYY= -940.3127 XXY= -1655.5469 XXZ= -1195.2648 XZZ= -929.2734 YZZ= -1514.1036 YYZ= -1173.8653 XYZ= -528.1032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4106.8501 YYYY= -91597.7388 ZZZZ= -56635.6663 XXXY= -2129.2104 XXXZ= -2725.6691 YYYX= -10966.6524 YYYZ= -26632.1783 ZZZX= -11548.2483 ZZZY= -23290.6339 XXYY= -15875.8266 XXZZ= -10673.5476 YYZZ= -21159.3279 XXYZ= -8341.2365 YYXZ= -4694.2204 ZZXY= -5076.9055 N-N= 3.134940606533D+03 E-N=-1.047001355393D+04 KE= 1.781289104372D+03 THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Feb 21 22:06:57 2024. Job cpu time: 1 days 18 hours 9 minutes 36.4 seconds. Elapsed time: 0 days 10 hours 33 minutes 32.2 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1